{"text_format":"3","workbook":"xlsx","n_sheets":4,"sheets":["POS_spectralhits","POS_pactolushits","NEG_spectralhits","NEG_pactolushits"],"read":"whole","date_system":"1900"}

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["rt_L","ref_index","precursor_mz_experiment","precursor_intensity","num_matches","score","filename","database","id","name","spectrum","decimal","precursor_mz_reference","polarity","adduct","fragmentation_method","collision_energy","instrument","instrument_type","formula","exact_mass","original_compound","inchi","smiles","variable","Water","term","estimate","std.error","statistic","p.value","ID","p.adj","mz","rt_R"]
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[1.1155445,"('nist', '1197907')",138,360631.28125,3,0.527847294632,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_0_MaizeRoot-None-ExControl_A_MeOH__102040eV_80to1200_S1_Run10_spectral_hits.csv.gz","nist",1197907,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.0491011,"('nist', '1197947')",138,567198.125,5,0.506011773055,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_0_MaizeRoot-None-ExControl_A_MeOH__102040eV_80to1200_S1_Run10_spectral_hits.csv.gz","nist",1197947,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
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[2.0491011,"('nist', '1197908')",138,567198.125,3,0.528709582209,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_0_MaizeRoot-None-ExControl_A_MeOH__102040eV_80to1200_S1_Run10_spectral_hits.csv.gz","nist",1197908,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6110369,"('nist', '1197947')",138,12353343,6,0.739901191064,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1197947,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6110369,"('metatlas', '7e4dfb30eb0a4a00aea050438ba8d038')",138,12353343,6,0.7396310041,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","metatlas","7e4dfb30eb0a4a00aea050438ba8d038","anthranilic acid","[[53.0397, 53.21, 54.043, 57.9026, 59.3193, 60.243, 61.4598, 65.0395, 65.6236, 67.0551, 77.0394, 78.5492, 81.0341, 82.616, 83.31, 85.6271, 93.0581, 94.0658, 95.0499, 95.0691, 105.045, 120.045, 121.029, 121.04, 138.055, 138.128, 139.059], [532838.0, 35116.5, 24670.6, 29078.4, 30640.1, 27030.2, 36864.6, 199150.0, 28943.3, 37597.9, 27497.4, 32200.8, 57304.2, 29485.6, 36463.0, 30640.6, 412518.0, 3727170.0, 217667.0, 121081.0, 51268.1, 998717.0, 36504.3, 38377.0, 19746600.0, 152583.0, 837295.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H7NO2",137.047678464,"RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6110369,"('nist', '1067274')",138,12353343,5,0.61064216372,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1067274,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6110369,"('nist', '1197945')",138,12353343,4,0.843423247743,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1197945,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6110369,"('metatlas', '690e4e3c1a724bfbb2f0d7d65ebb2513')",138,12353343,6,0.795604978043,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","metatlas","690e4e3c1a724bfbb2f0d7d65ebb2513","Trigonelline","[[61.3384, 61.377, 64.2555, 66.5206, 73.3076, 92.0498, 94.0656, 96.0448, 107.578, 110.053, 110.06, 138.055, 139.058], [226568.0, 147368.0, 141365.0, 128273.0, 157061.0, 860798.0, 3461520.0, 207254.0, 129705.0, 172612.0, 3000620.0, 124889000.0, 3372120.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6110369,"('nist', '1197906')",138,12353343,3,0.818074756357,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1197906,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6110369,"('nist', '1166157')",138,12353343,10,0.580840219885,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1166157,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
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[2.6110369,"('nist', '1166155')",138,12353343,5,0.746514693419,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1166155,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6110369,"('nist', '1197948')",138,12353343,6,0.572676862817,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1197948,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6110369,"('mona', 'ML001001')",138,12353343,6,0.72328783355,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","mona","ML001001","3-aminobenzoic acid","[[77.0387, 92.0495, 93.0573, 94.0651, 95.0491, 105.0447, 110.0603, 120.0444, 121.0284, 138.055], [1.418358, 1.619086, 1.879363, 13.932336, 1.137412, 1.713783, 0.421522, 4.167875, 3.00614, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","[H]OC(=O)C=1C([H])=C([H])C([H])=C(N([H])[H])C1[H]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
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[2.6110369,"('nist', '1166156')",138,12353343,8,0.652625457982,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1166156,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6110369,"('nist', '1197910')",138,12353343,3,0.545681462522,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6110369,"('nist', '1067273')",138,12353343,5,0.672771966033,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1067273,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6110369,"('mona', 'ML005201')",138,12353343,7,0.68756578874,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","mona","ML005201","N-methylnicotinate","[[78.0342, 92.0497, 93.0572, 94.0654, 96.0446, 110.0604, 120.0447, 138.0554], [0.1559, 2.888608, 0.202429, 4.110153, 0.198353, 1.281792, 0.144976, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6110369,"('metatlas', '4b4a283ad6d049d5a6808f9cb121b242')",138,12353343,5,0.86514422116,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","metatlas","4b4a283ad6d049d5a6808f9cb121b242","TRIGONELLINE","[[59.5236, 60.6178, 61.2545, 61.462, 67.7153, 80.2872, 81.2417, 92.0504, 93.058, 94.0659, 97.6499, 98.0695, 110.061, 138.055, 139.059, 139.795], [147277.0, 184840.0, 201665.0, 624830.0, 155960.0, 185359.0, 187087.0, 722672.0, 188146.0, 3400660.0, 163089.0, 174547.0, 2526580.0, 140007000.0, 6284830.0, 175548.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6110369,"('nist', '1197946')",138,12353343,5,0.808017900726,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1197946,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6110369,"('nist', '1197905')",138,12353343,3,0.844474861411,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1197905,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",4,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6110369,"('nist', '1197909')",138,12353343,3,0.645527376612,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1197909,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6110369,"('nist', '1197908')",138,12353343,3,0.711970957361,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1197908,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6110369,"('mona', 'PR100409')",138,12353343,3,0.731109663113,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","mona","PR100409","Trigonelline","[[78.0369, 92.0526, 94.0683, 138.0555], [7.362456, 31.121606, 31.121606, 100.0]]",4,138.05548,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.565171,"('nist', '1197947')",138,18216720,6,0.799917036736,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1197947,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.565171,"('metatlas', '7e4dfb30eb0a4a00aea050438ba8d038')",138,18216720,8,0.732034124048,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","metatlas","7e4dfb30eb0a4a00aea050438ba8d038","anthranilic acid","[[53.0397, 53.21, 54.043, 57.9026, 59.3193, 60.243, 61.4598, 65.0395, 65.6236, 67.0551, 77.0394, 78.5492, 81.0341, 82.616, 83.31, 85.6271, 93.0581, 94.0658, 95.0499, 95.0691, 105.045, 120.045, 121.029, 121.04, 138.055, 138.128, 139.059], [532838.0, 35116.5, 24670.6, 29078.4, 30640.1, 27030.2, 36864.6, 199150.0, 28943.3, 37597.9, 27497.4, 32200.8, 57304.2, 29485.6, 36463.0, 30640.6, 412518.0, 3727170.0, 217667.0, 121081.0, 51268.1, 998717.0, 36504.3, 38377.0, 19746600.0, 152583.0, 837295.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H7NO2",137.047678464,"RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.565171,"('nist', '1067274')",138,18216720,7,0.625507544538,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1067274,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.565171,"('nist', '1197945')",138,18216720,3,0.885048019013,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1197945,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.565171,"('metatlas', '690e4e3c1a724bfbb2f0d7d65ebb2513')",138,18216720,6,0.806525400351,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","metatlas","690e4e3c1a724bfbb2f0d7d65ebb2513","Trigonelline","[[61.3384, 61.377, 64.2555, 66.5206, 73.3076, 92.0498, 94.0656, 96.0448, 107.578, 110.053, 110.06, 138.055, 139.058], [226568.0, 147368.0, 141365.0, 128273.0, 157061.0, 860798.0, 3461520.0, 207254.0, 129705.0, 172612.0, 3000620.0, 124889000.0, 3372120.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.565171,"('nist', '1197906')",138,18216720,4,0.817140384778,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1197906,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.565171,"('nist', '1166158')",138,18216720,16,0.517880031793,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1166158,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",26,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.565171,"('nist', '1166157')",138,18216720,13,0.604958638567,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1166157,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.565171,"('nist', '1197907')",138,18216720,4,0.768090642342,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1197907,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.565171,"('nist', '1166155')",138,18216720,6,0.76742703677,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1166155,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.565171,"('nist', '1197948')",138,18216720,6,0.60303258014,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1197948,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.565171,"('mona', 'ML001001')",138,18216720,6,0.78703197543,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","mona","ML001001","3-aminobenzoic acid","[[77.0387, 92.0495, 93.0573, 94.0651, 95.0491, 105.0447, 110.0603, 120.0444, 121.0284, 138.055], [1.418358, 1.619086, 1.879363, 13.932336, 1.137412, 1.713783, 0.421522, 4.167875, 3.00614, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","[H]OC(=O)C=1C([H])=C([H])C([H])=C(N([H])[H])C1[H]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.565171,"('nist', '1067272')",138,18216720,6,0.776215767562,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1067272,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.565171,"('nist', '1166156')",138,18216720,11,0.676381755613,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1166156,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.565171,"('nist', '1197910')",138,18216720,4,0.585776199197,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.565171,"('nist', '1067273')",138,18216720,7,0.684154258679,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1067273,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.565171,"('mona', 'ML005201')",138,18216720,7,0.721940629324,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","mona","ML005201","N-methylnicotinate","[[78.0342, 92.0497, 93.0572, 94.0654, 96.0446, 110.0604, 120.0447, 138.0554], [0.1559, 2.888608, 0.202429, 4.110153, 0.198353, 1.281792, 0.144976, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.565171,"('metatlas', '4b4a283ad6d049d5a6808f9cb121b242')",138,18216720,5,0.828823837461,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","metatlas","4b4a283ad6d049d5a6808f9cb121b242","TRIGONELLINE","[[59.5236, 60.6178, 61.2545, 61.462, 67.7153, 80.2872, 81.2417, 92.0504, 93.058, 94.0659, 97.6499, 98.0695, 110.061, 138.055, 139.059, 139.795], [147277.0, 184840.0, 201665.0, 624830.0, 155960.0, 185359.0, 187087.0, 722672.0, 188146.0, 3400660.0, 163089.0, 174547.0, 2526580.0, 140007000.0, 6284830.0, 175548.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.565171,"('nist', '1197911')",138,18216720,4,0.517100598821,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1197911,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.565171,"('nist', '1197946')",138,18216720,4,0.858600206601,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1197946,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.565171,"('nist', '1197905')",138,18216720,4,0.82934610783,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1197905,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",4,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.565171,"('nist', '1197909')",138,18216720,4,0.653945864447,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1197909,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.565171,"('nist', '1197904')",138,18216720,3,0.8627282719,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1197904,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.565171,"('nist', '1197908')",138,18216720,4,0.716884518698,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1197908,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.565171,"('nist', '1067271')",138,18216720,3,0.841069433854,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1067271,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.565171,"('mona', 'PR100409')",138,18216720,4,0.75514558102,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","mona","PR100409","Trigonelline","[[78.0369, 92.0526, 94.0683, 138.0555], [7.362456, 31.121606, 31.121606, 100.0]]",4,138.05548,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7445041,"('nist', '1197947')",138,5145524,7,0.73874446185,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1197947,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7445041,"('metatlas', '7e4dfb30eb0a4a00aea050438ba8d038')",138,5145524,10,0.696689096905,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","metatlas","7e4dfb30eb0a4a00aea050438ba8d038","anthranilic acid","[[53.0397, 53.21, 54.043, 57.9026, 59.3193, 60.243, 61.4598, 65.0395, 65.6236, 67.0551, 77.0394, 78.5492, 81.0341, 82.616, 83.31, 85.6271, 93.0581, 94.0658, 95.0499, 95.0691, 105.045, 120.045, 121.029, 121.04, 138.055, 138.128, 139.059], [532838.0, 35116.5, 24670.6, 29078.4, 30640.1, 27030.2, 36864.6, 199150.0, 28943.3, 37597.9, 27497.4, 32200.8, 57304.2, 29485.6, 36463.0, 30640.6, 412518.0, 3727170.0, 217667.0, 121081.0, 51268.1, 998717.0, 36504.3, 38377.0, 19746600.0, 152583.0, 837295.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H7NO2",137.047678464,"RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7445041,"('nist', '1067274')",138,5145524,9,0.647334638615,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1067274,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7445041,"('nist', '1197945')",138,5145524,4,0.8147553614,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1197945,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7445041,"('metatlas', '690e4e3c1a724bfbb2f0d7d65ebb2513')",138,5145524,7,0.799600638167,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","metatlas","690e4e3c1a724bfbb2f0d7d65ebb2513","Trigonelline","[[61.3384, 61.377, 64.2555, 66.5206, 73.3076, 92.0498, 94.0656, 96.0448, 107.578, 110.053, 110.06, 138.055, 139.058], [226568.0, 147368.0, 141365.0, 128273.0, 157061.0, 860798.0, 3461520.0, 207254.0, 129705.0, 172612.0, 3000620.0, 124889000.0, 3372120.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7445041,"('nist', '1197906')",138,5145524,4,0.767780781543,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1197906,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7445041,"('nist', '1166157')",138,5145524,14,0.613974190974,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1166157,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7445041,"('nist', '1197907')",138,5145524,4,0.726269187931,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1197907,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7445041,"('nist', '1166155')",138,5145524,6,0.76541240751,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1166155,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7445041,"('nist', '1197948')",138,5145524,7,0.566122742951,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1197948,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7445041,"('mona', 'ML001001')",138,5145524,8,0.733142268657,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","mona","ML001001","3-aminobenzoic acid","[[77.0387, 92.0495, 93.0573, 94.0651, 95.0491, 105.0447, 110.0603, 120.0444, 121.0284, 138.055], [1.418358, 1.619086, 1.879363, 13.932336, 1.137412, 1.713783, 0.421522, 4.167875, 3.00614, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","[H]OC(=O)C=1C([H])=C([H])C([H])=C(N([H])[H])C1[H]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7445041,"('nist', '1067272')",138,5145524,7,0.757006980426,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1067272,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7445041,"('nist', '1166156')",138,5145524,12,0.682637307499,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1166156,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7445041,"('nist', '1197910')",138,5145524,4,0.540624183942,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7445041,"('nist', '1067273')",138,5145524,9,0.702431260238,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1067273,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7445041,"('mona', 'ML005201')",138,5145524,8,0.700449921203,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","mona","ML005201","N-methylnicotinate","[[78.0342, 92.0497, 93.0572, 94.0654, 96.0446, 110.0604, 120.0447, 138.0554], [0.1559, 2.888608, 0.202429, 4.110153, 0.198353, 1.281792, 0.144976, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7445041,"('metatlas', '4b4a283ad6d049d5a6808f9cb121b242')",138,5145524,6,0.79519016403,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","metatlas","4b4a283ad6d049d5a6808f9cb121b242","TRIGONELLINE","[[59.5236, 60.6178, 61.2545, 61.462, 67.7153, 80.2872, 81.2417, 92.0504, 93.058, 94.0659, 97.6499, 98.0695, 110.061, 138.055, 139.059, 139.795], [147277.0, 184840.0, 201665.0, 624830.0, 155960.0, 185359.0, 187087.0, 722672.0, 188146.0, 3400660.0, 163089.0, 174547.0, 2526580.0, 140007000.0, 6284830.0, 175548.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7445041,"('nist', '1197946')",138,5145524,5,0.784769676805,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1197946,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7445041,"('nist', '1197905')",138,5145524,4,0.797804906891,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1197905,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",4,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7445041,"('nist', '1197909')",138,5145524,4,0.61159732233,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1197909,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7445041,"('nist', '1067275')",138,5145524,9,0.535608951805,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1067275,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7445041,"('nist', '1197904')",138,5145524,3,0.824401374287,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1197904,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7445041,"('nist', '1197908')",138,5145524,4,0.676121521194,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1197908,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7445041,"('nist', '1067271')",138,5145524,3,0.813688154309,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1067271,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7445041,"('mona', 'PR100409')",138,5145524,4,0.730614553623,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","mona","PR100409","Trigonelline","[[78.0369, 92.0526, 94.0683, 138.0555], [7.362456, 31.121606, 31.121606, 100.0]]",4,138.05548,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2214547,"('nist', '1197915')",138,12106801,4,0.623490919807,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1197915,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2214547,"('nist', '1197914')",138,12106801,5,0.61645683466,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1197914,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2214547,"('nist', '1197912')",138,12106801,4,0.593726582087,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1197912,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2214547,"('nist', '1197910')",138,12106801,4,0.528868720333,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2214547,"('nist', '1197913')",138,12106801,5,0.594940318847,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1197913,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2214547,"('nist', '1197911')",138,12106801,4,0.559700886166,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1197911,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4242525,"('nist', '1197915')",138,7157383,4,0.589601525351,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1197915,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4242525,"('nist', '1197914')",138,7157383,5,0.591034441268,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1197914,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4242525,"('nist', '1197912')",138,7157383,4,0.568498699657,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1197912,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4242525,"('nist', '1197910')",138,7157383,4,0.507981962835,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4242525,"('nist', '1197913')",138,7157383,5,0.571233314669,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1197913,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4242525,"('nist', '1197911')",138,7157383,4,0.536904185466,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1197911,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6090609,"('nist', '1197947')",138,5285412,6,0.711921999985,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1197947,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6090609,"('metatlas', '7e4dfb30eb0a4a00aea050438ba8d038')",138,5285412,10,0.672683963123,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","metatlas","7e4dfb30eb0a4a00aea050438ba8d038","anthranilic acid","[[53.0397, 53.21, 54.043, 57.9026, 59.3193, 60.243, 61.4598, 65.0395, 65.6236, 67.0551, 77.0394, 78.5492, 81.0341, 82.616, 83.31, 85.6271, 93.0581, 94.0658, 95.0499, 95.0691, 105.045, 120.045, 121.029, 121.04, 138.055, 138.128, 139.059], [532838.0, 35116.5, 24670.6, 29078.4, 30640.1, 27030.2, 36864.6, 199150.0, 28943.3, 37597.9, 27497.4, 32200.8, 57304.2, 29485.6, 36463.0, 30640.6, 412518.0, 3727170.0, 217667.0, 121081.0, 51268.1, 998717.0, 36504.3, 38377.0, 19746600.0, 152583.0, 837295.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H7NO2",137.047678464,"RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6090609,"('nist', '1067274')",138,5285412,8,0.591905778605,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1067274,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6090609,"('nist', '1197945')",138,5285412,3,0.811091479198,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1197945,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6090609,"('metatlas', '690e4e3c1a724bfbb2f0d7d65ebb2513')",138,5285412,6,0.748141594126,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","metatlas","690e4e3c1a724bfbb2f0d7d65ebb2513","Trigonelline","[[61.3384, 61.377, 64.2555, 66.5206, 73.3076, 92.0498, 94.0656, 96.0448, 107.578, 110.053, 110.06, 138.055, 139.058], [226568.0, 147368.0, 141365.0, 128273.0, 157061.0, 860798.0, 3461520.0, 207254.0, 129705.0, 172612.0, 3000620.0, 124889000.0, 3372120.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6090609,"('nist', '1197906')",138,5285412,4,0.711458442119,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1197906,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6090609,"('nist', '1166158')",138,5285412,17,0.515882174217,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1166158,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",26,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6090609,"('nist', '1166157')",138,5285412,13,0.6359300063,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1166157,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6090609,"('nist', '1197907')",138,5285412,4,0.673693832294,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1197907,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6090609,"('nist', '1166155')",138,5285412,6,0.752984146052,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1166155,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6090609,"('nist', '1197948')",138,5285412,6,0.563706461363,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1197948,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6090609,"('mona', 'ML001001')",138,5285412,7,0.71806218883,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","mona","ML001001","3-aminobenzoic acid","[[77.0387, 92.0495, 93.0573, 94.0651, 95.0491, 105.0447, 110.0603, 120.0444, 121.0284, 138.055], [1.418358, 1.619086, 1.879363, 13.932336, 1.137412, 1.713783, 0.421522, 4.167875, 3.00614, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","[H]OC(=O)C=1C([H])=C([H])C([H])=C(N([H])[H])C1[H]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6090609,"('nist', '1067272')",138,5285412,6,0.750320706693,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1067272,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6090609,"('nist', '1166156')",138,5285412,11,0.685449609086,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1166156,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6090609,"('nist', '1067273')",138,5285412,8,0.647331099458,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1067273,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6090609,"('mona', 'ML005201')",138,5285412,7,0.720802177547,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","mona","ML005201","N-methylnicotinate","[[78.0342, 92.0497, 93.0572, 94.0654, 96.0446, 110.0604, 120.0447, 138.0554], [0.1559, 2.888608, 0.202429, 4.110153, 0.198353, 1.281792, 0.144976, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6090609,"('metatlas', '4b4a283ad6d049d5a6808f9cb121b242')",138,5285412,5,0.785713544181,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","metatlas","4b4a283ad6d049d5a6808f9cb121b242","TRIGONELLINE","[[59.5236, 60.6178, 61.2545, 61.462, 67.7153, 80.2872, 81.2417, 92.0504, 93.058, 94.0659, 97.6499, 98.0695, 110.061, 138.055, 139.059, 139.795], [147277.0, 184840.0, 201665.0, 624830.0, 155960.0, 185359.0, 187087.0, 722672.0, 188146.0, 3400660.0, 163089.0, 174547.0, 2526580.0, 140007000.0, 6284830.0, 175548.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6090609,"('nist', '1197946')",138,5285412,4,0.761939137919,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1197946,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6090609,"('nist', '1197905')",138,5285412,4,0.752794444803,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1197905,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",4,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6090609,"('nist', '1197909')",138,5285412,4,0.561858823902,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1197909,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6090609,"('nist', '1197904')",138,5285412,3,0.768871021205,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1197904,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6090609,"('nist', '1197908')",138,5285412,4,0.62502920338,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1197908,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6090609,"('nist', '1067271')",138,5285412,3,0.781286720697,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1067271,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6100689,"('nist', '1197947')",138,14374187,6,0.820966967805,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1197947,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6100689,"('metatlas', '7e4dfb30eb0a4a00aea050438ba8d038')",138,14374187,9,0.732431316717,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","metatlas","7e4dfb30eb0a4a00aea050438ba8d038","anthranilic acid","[[53.0397, 53.21, 54.043, 57.9026, 59.3193, 60.243, 61.4598, 65.0395, 65.6236, 67.0551, 77.0394, 78.5492, 81.0341, 82.616, 83.31, 85.6271, 93.0581, 94.0658, 95.0499, 95.0691, 105.045, 120.045, 121.029, 121.04, 138.055, 138.128, 139.059], [532838.0, 35116.5, 24670.6, 29078.4, 30640.1, 27030.2, 36864.6, 199150.0, 28943.3, 37597.9, 27497.4, 32200.8, 57304.2, 29485.6, 36463.0, 30640.6, 412518.0, 3727170.0, 217667.0, 121081.0, 51268.1, 998717.0, 36504.3, 38377.0, 19746600.0, 152583.0, 837295.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H7NO2",137.047678464,"RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6100689,"('nist', '1067274')",138,14374187,7,0.637224760675,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1067274,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6100689,"('nist', '1197945')",138,14374187,3,0.875906635194,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1197945,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6100689,"('metatlas', '690e4e3c1a724bfbb2f0d7d65ebb2513')",138,14374187,6,0.821779121356,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","metatlas","690e4e3c1a724bfbb2f0d7d65ebb2513","Trigonelline","[[61.3384, 61.377, 64.2555, 66.5206, 73.3076, 92.0498, 94.0656, 96.0448, 107.578, 110.053, 110.06, 138.055, 139.058], [226568.0, 147368.0, 141365.0, 128273.0, 157061.0, 860798.0, 3461520.0, 207254.0, 129705.0, 172612.0, 3000620.0, 124889000.0, 3372120.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6100689,"('nist', '1197906')",138,14374187,4,0.810642363879,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1197906,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6100689,"('nist', '1166158')",138,14374187,17,0.531872099028,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1166158,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",26,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6100689,"('nist', '1166157')",138,14374187,13,0.656122033404,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1166157,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6100689,"('nist', '1197907')",138,14374187,4,0.766669122611,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1197907,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6100689,"('nist', '1166155')",138,14374187,6,0.780534419362,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1166155,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6100689,"('nist', '1197948')",138,14374187,6,0.621821220542,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1197948,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6100689,"('mona', 'ML001001')",138,14374187,7,0.776590956054,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","mona","ML001001","3-aminobenzoic acid","[[77.0387, 92.0495, 93.0573, 94.0651, 95.0491, 105.0447, 110.0603, 120.0444, 121.0284, 138.055], [1.418358, 1.619086, 1.879363, 13.932336, 1.137412, 1.713783, 0.421522, 4.167875, 3.00614, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","[H]OC(=O)C=1C([H])=C([H])C([H])=C(N([H])[H])C1[H]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6100689,"('nist', '1067272')",138,14374187,6,0.784376690358,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1067272,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6100689,"('nist', '1166156')",138,14374187,11,0.725283358055,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1166156,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6100689,"('nist', '1197910')",138,14374187,4,0.583110198456,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6100689,"('nist', '1067273')",138,14374187,7,0.697624969292,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1067273,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6100689,"('mona', 'ML005201')",138,14374187,7,0.779235243411,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","mona","ML005201","N-methylnicotinate","[[78.0342, 92.0497, 93.0572, 94.0654, 96.0446, 110.0604, 120.0447, 138.0554], [0.1559, 2.888608, 0.202429, 4.110153, 0.198353, 1.281792, 0.144976, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6100689,"('metatlas', '4b4a283ad6d049d5a6808f9cb121b242')",138,14374187,5,0.841781353006,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","metatlas","4b4a283ad6d049d5a6808f9cb121b242","TRIGONELLINE","[[59.5236, 60.6178, 61.2545, 61.462, 67.7153, 80.2872, 81.2417, 92.0504, 93.058, 94.0659, 97.6499, 98.0695, 110.061, 138.055, 139.059, 139.795], [147277.0, 184840.0, 201665.0, 624830.0, 155960.0, 185359.0, 187087.0, 722672.0, 188146.0, 3400660.0, 163089.0, 174547.0, 2526580.0, 140007000.0, 6284830.0, 175548.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6100689,"('nist', '1197911')",138,14374187,4,0.507632271297,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1197911,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6100689,"('nist', '1197946')",138,14374187,4,0.857672948885,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1197946,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6100689,"('nist', '1197905')",138,14374187,4,0.833084549019,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1197905,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",4,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6100689,"('nist', '1197909')",138,14374187,4,0.652578987712,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1197909,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6100689,"('nist', '1067275')",138,14374187,7,0.506615746892,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1067275,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6100689,"('nist', '1197904')",138,14374187,3,0.864588926533,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1197904,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6100689,"('nist', '1197908')",138,14374187,4,0.716284109433,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1197908,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6100689,"('nist', '1067271')",138,14374187,3,0.851552103478,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1067271,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6100689,"('mona', 'PR100409')",138,14374187,4,0.770251534607,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","mona","PR100409","Trigonelline","[[78.0369, 92.0526, 94.0683, 138.0555], [7.362456, 31.121606, 31.121606, 100.0]]",4,138.05548,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4490899,"('nist', '1197915')",138,4829829.5,3,0.590745840619,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1197915,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4490899,"('nist', '1197914')",138,4829829.5,4,0.603488918152,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1197914,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4490899,"('nist', '1197912')",138,4829829.5,3,0.611623502042,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1197912,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4490899,"('nist', '1197910')",138,4829829.5,3,0.528528743888,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4490899,"('nist', '1197913')",138,4829829.5,4,0.593738473392,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1197913,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4490899,"('nist', '1197911')",138,4829829.5,3,0.567696589688,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1197911,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5499576,"('nist', '1197947')",138,26908034,6,0.827790413606,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197947,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5499576,"('metatlas', '7e4dfb30eb0a4a00aea050438ba8d038')",138,26908034,7,0.786796816666,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","metatlas","7e4dfb30eb0a4a00aea050438ba8d038","anthranilic acid","[[53.0397, 53.21, 54.043, 57.9026, 59.3193, 60.243, 61.4598, 65.0395, 65.6236, 67.0551, 77.0394, 78.5492, 81.0341, 82.616, 83.31, 85.6271, 93.0581, 94.0658, 95.0499, 95.0691, 105.045, 120.045, 121.029, 121.04, 138.055, 138.128, 139.059], [532838.0, 35116.5, 24670.6, 29078.4, 30640.1, 27030.2, 36864.6, 199150.0, 28943.3, 37597.9, 27497.4, 32200.8, 57304.2, 29485.6, 36463.0, 30640.6, 412518.0, 3727170.0, 217667.0, 121081.0, 51268.1, 998717.0, 36504.3, 38377.0, 19746600.0, 152583.0, 837295.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H7NO2",137.047678464,"RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5499576,"('nist', '1067274')",138,26908034,8,0.593635337112,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1067274,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5499576,"('nist', '1197945')",138,26908034,3,0.912429962079,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197945,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5499576,"('metatlas', '690e4e3c1a724bfbb2f0d7d65ebb2513')",138,26908034,6,0.808486474784,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","metatlas","690e4e3c1a724bfbb2f0d7d65ebb2513","Trigonelline","[[61.3384, 61.377, 64.2555, 66.5206, 73.3076, 92.0498, 94.0656, 96.0448, 107.578, 110.053, 110.06, 138.055, 139.058], [226568.0, 147368.0, 141365.0, 128273.0, 157061.0, 860798.0, 3461520.0, 207254.0, 129705.0, 172612.0, 3000620.0, 124889000.0, 3372120.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5499576,"('nist', '1197906')",138,26908034,4,0.830240856244,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197906,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5499576,"('nist', '1166157')",138,26908034,11,0.62259779186,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1166157,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5499576,"('nist', '1197907')",138,26908034,4,0.795332702334,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197907,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5499576,"('nist', '1166155')",138,26908034,6,0.76195685987,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1166155,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5499576,"('nist', '1197948')",138,26908034,6,0.634455013171,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197948,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5499576,"('mona', 'ML001001')",138,26908034,6,0.751274128259,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","ML001001","3-aminobenzoic acid","[[77.0387, 92.0495, 93.0573, 94.0651, 95.0491, 105.0447, 110.0603, 120.0444, 121.0284, 138.055], [1.418358, 1.619086, 1.879363, 13.932336, 1.137412, 1.713783, 0.421522, 4.167875, 3.00614, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","[H]OC(=O)C=1C([H])=C([H])C([H])=C(N([H])[H])C1[H]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5499576,"('nist', '1067272')",138,26908034,6,0.741069219411,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1067272,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5499576,"('nist', '1166156')",138,26908034,10,0.668126006245,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1166156,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5499576,"('nist', '1197910')",138,26908034,4,0.560650732017,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5499576,"('nist', '1067273')",138,26908034,7,0.675885382384,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1067273,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5499576,"('mona', 'ML005201')",138,26908034,7,0.739414880797,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","ML005201","N-methylnicotinate","[[78.0342, 92.0497, 93.0572, 94.0654, 96.0446, 110.0604, 120.0447, 138.0554], [0.1559, 2.888608, 0.202429, 4.110153, 0.198353, 1.281792, 0.144976, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5499576,"('metatlas', '4b4a283ad6d049d5a6808f9cb121b242')",138,26908034,5,0.877382524559,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","metatlas","4b4a283ad6d049d5a6808f9cb121b242","TRIGONELLINE","[[59.5236, 60.6178, 61.2545, 61.462, 67.7153, 80.2872, 81.2417, 92.0504, 93.058, 94.0659, 97.6499, 98.0695, 110.061, 138.055, 139.059, 139.795], [147277.0, 184840.0, 201665.0, 624830.0, 155960.0, 185359.0, 187087.0, 722672.0, 188146.0, 3400660.0, 163089.0, 174547.0, 2526580.0, 140007000.0, 6284830.0, 175548.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5499576,"('nist', '1197946')",138,26908034,4,0.901972018031,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197946,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5499576,"('nist', '1197905')",138,26908034,4,0.864100775138,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197905,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",4,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5499576,"('nist', '1197909')",138,26908034,4,0.658741737479,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197909,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5499576,"('nist', '1197904')",138,26908034,3,0.950895650502,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197904,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5499576,"('nist', '1197908')",138,26908034,4,0.748972196208,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197908,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5499576,"('nist', '1067271')",138,26908034,3,0.852139486145,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1067271,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5499576,"('mona', 'PR100409')",138,26908034,4,0.755541899168,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","PR100409","Trigonelline","[[78.0369, 92.0526, 94.0683, 138.0555], [7.362456, 31.121606, 31.121606, 100.0]]",4,138.05548,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7281385,"('nist', '1197947')",138,15514508,4,0.831332172131,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197947,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7281385,"('metatlas', '7e4dfb30eb0a4a00aea050438ba8d038')",138,15514508,5,0.812809930008,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","metatlas","7e4dfb30eb0a4a00aea050438ba8d038","anthranilic acid","[[53.0397, 53.21, 54.043, 57.9026, 59.3193, 60.243, 61.4598, 65.0395, 65.6236, 67.0551, 77.0394, 78.5492, 81.0341, 82.616, 83.31, 85.6271, 93.0581, 94.0658, 95.0499, 95.0691, 105.045, 120.045, 121.029, 121.04, 138.055, 138.128, 139.059], [532838.0, 35116.5, 24670.6, 29078.4, 30640.1, 27030.2, 36864.6, 199150.0, 28943.3, 37597.9, 27497.4, 32200.8, 57304.2, 29485.6, 36463.0, 30640.6, 412518.0, 3727170.0, 217667.0, 121081.0, 51268.1, 998717.0, 36504.3, 38377.0, 19746600.0, 152583.0, 837295.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H7NO2",137.047678464,"RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7281385,"('nist', '1067274')",138,15514508,3,0.682574159062,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1067274,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7281385,"('nist', '1197945')",138,15514508,3,0.936039307802,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197945,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7281385,"('metatlas', '690e4e3c1a724bfbb2f0d7d65ebb2513')",138,15514508,4,0.869774452616,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","metatlas","690e4e3c1a724bfbb2f0d7d65ebb2513","Trigonelline","[[61.3384, 61.377, 64.2555, 66.5206, 73.3076, 92.0498, 94.0656, 96.0448, 107.578, 110.053, 110.06, 138.055, 139.058], [226568.0, 147368.0, 141365.0, 128273.0, 157061.0, 860798.0, 3461520.0, 207254.0, 129705.0, 172612.0, 3000620.0, 124889000.0, 3372120.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7281385,"('nist', '1197906')",138,15514508,3,0.822164872985,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197906,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7281385,"('nist', '1166158')",138,15514508,11,0.500422837516,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1166158,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",26,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7281385,"('nist', '1166157')",138,15514508,8,0.666755380467,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1166157,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7281385,"('nist', '1197907')",138,15514508,3,0.754566362235,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197907,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7281385,"('nist', '1166155')",138,15514508,4,0.850909667692,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1166155,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7281385,"('nist', '1197948')",138,15514508,4,0.612177804818,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197948,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7281385,"('mona', 'ML001001')",138,15514508,5,0.782187699703,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","ML001001","3-aminobenzoic acid","[[77.0387, 92.0495, 93.0573, 94.0651, 95.0491, 105.0447, 110.0603, 120.0444, 121.0284, 138.055], [1.418358, 1.619086, 1.879363, 13.932336, 1.137412, 1.713783, 0.421522, 4.167875, 3.00614, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","[H]OC(=O)C=1C([H])=C([H])C([H])=C(N([H])[H])C1[H]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7281385,"('nist', '1067272')",138,15514508,3,0.898275559446,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1067272,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7281385,"('nist', '1166156')",138,15514508,6,0.731291132429,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1166156,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7281385,"('nist', '1197910')",138,15514508,3,0.518057985425,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7281385,"('nist', '1067273')",138,15514508,3,0.762431171441,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1067273,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7281385,"('mona', 'ML005201')",138,15514508,5,0.803981875972,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","ML005201","N-methylnicotinate","[[78.0342, 92.0497, 93.0572, 94.0654, 96.0446, 110.0604, 120.0447, 138.0554], [0.1559, 2.888608, 0.202429, 4.110153, 0.198353, 1.281792, 0.144976, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7281385,"('metatlas', '4b4a283ad6d049d5a6808f9cb121b242')",138,15514508,3,0.917437168235,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","metatlas","4b4a283ad6d049d5a6808f9cb121b242","TRIGONELLINE","[[59.5236, 60.6178, 61.2545, 61.462, 67.7153, 80.2872, 81.2417, 92.0504, 93.058, 94.0659, 97.6499, 98.0695, 110.061, 138.055, 139.059, 139.795], [147277.0, 184840.0, 201665.0, 624830.0, 155960.0, 185359.0, 187087.0, 722672.0, 188146.0, 3400660.0, 163089.0, 174547.0, 2526580.0, 140007000.0, 6284830.0, 175548.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7281385,"('nist', '1197946')",138,15514508,4,0.825549732376,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197946,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7281385,"('nist', '1197905')",138,15514508,3,0.823554278073,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197905,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",4,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7281385,"('nist', '1197909')",138,15514508,3,0.604104877847,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197909,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7281385,"('nist', '1067275')",138,15514508,3,0.515549470258,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1067275,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7281385,"('nist', '1197908')",138,15514508,3,0.686276995075,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197908,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.9085675,"('nist', '1197947')",138,4763599,6,0.737342184165,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197947,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.9085675,"('metatlas', '7e4dfb30eb0a4a00aea050438ba8d038')",138,4763599,7,0.66248192317,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","metatlas","7e4dfb30eb0a4a00aea050438ba8d038","anthranilic acid","[[53.0397, 53.21, 54.043, 57.9026, 59.3193, 60.243, 61.4598, 65.0395, 65.6236, 67.0551, 77.0394, 78.5492, 81.0341, 82.616, 83.31, 85.6271, 93.0581, 94.0658, 95.0499, 95.0691, 105.045, 120.045, 121.029, 121.04, 138.055, 138.128, 139.059], [532838.0, 35116.5, 24670.6, 29078.4, 30640.1, 27030.2, 36864.6, 199150.0, 28943.3, 37597.9, 27497.4, 32200.8, 57304.2, 29485.6, 36463.0, 30640.6, 412518.0, 3727170.0, 217667.0, 121081.0, 51268.1, 998717.0, 36504.3, 38377.0, 19746600.0, 152583.0, 837295.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H7NO2",137.047678464,"RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.9085675,"('nist', '1067274')",138,4763599,6,0.56458236752,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1067274,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.9085675,"('nist', '1197945')",138,4763599,4,0.734246404646,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197945,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.9085675,"('metatlas', '690e4e3c1a724bfbb2f0d7d65ebb2513')",138,4763599,6,0.733339557968,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","metatlas","690e4e3c1a724bfbb2f0d7d65ebb2513","Trigonelline","[[61.3384, 61.377, 64.2555, 66.5206, 73.3076, 92.0498, 94.0656, 96.0448, 107.578, 110.053, 110.06, 138.055, 139.058], [226568.0, 147368.0, 141365.0, 128273.0, 157061.0, 860798.0, 3461520.0, 207254.0, 129705.0, 172612.0, 3000620.0, 124889000.0, 3372120.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.9085675,"('nist', '1197906')",138,4763599,4,0.762130182287,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197906,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.9085675,"('nist', '1166157')",138,4763599,11,0.590348501081,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1166157,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.9085675,"('nist', '1197907')",138,4763599,4,0.745950699078,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197907,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.9085675,"('nist', '1166155')",138,4763599,6,0.696291619255,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1166155,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.9085675,"('nist', '1197948')",138,4763599,6,0.59263254458,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197948,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.9085675,"('mona', 'ML001001')",138,4763599,7,0.686677434977,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","ML001001","3-aminobenzoic acid","[[77.0387, 92.0495, 93.0573, 94.0651, 95.0491, 105.0447, 110.0603, 120.0444, 121.0284, 138.055], [1.418358, 1.619086, 1.879363, 13.932336, 1.137412, 1.713783, 0.421522, 4.167875, 3.00614, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","[H]OC(=O)C=1C([H])=C([H])C([H])=C(N([H])[H])C1[H]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.9085675,"('nist', '1197914')",138,4763599,5,0.520254270918,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197914,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.9085675,"('nist', '1067272')",138,4763599,6,0.662796574795,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1067272,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.9085675,"('nist', '1166156')",138,4763599,9,0.652574477166,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1166156,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.9085675,"('nist', '1197912')",138,4763599,4,0.629591028546,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197912,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.9085675,"('nist', '1197910')",138,4763599,4,0.683888445444,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.9085675,"('nist', '1067273')",138,4763599,6,0.617603898194,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1067273,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.9085675,"('nist', '1197913')",138,4763599,5,0.55123179757,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197913,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.9085675,"('mona', 'ML005201')",138,4763599,7,0.680356806938,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","ML005201","N-methylnicotinate","[[78.0342, 92.0497, 93.0572, 94.0654, 96.0446, 110.0604, 120.0447, 138.0554], [0.1559, 2.888608, 0.202429, 4.110153, 0.198353, 1.281792, 0.144976, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.9085675,"('metatlas', '4b4a283ad6d049d5a6808f9cb121b242')",138,4763599,5,0.708825473641,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","metatlas","4b4a283ad6d049d5a6808f9cb121b242","TRIGONELLINE","[[59.5236, 60.6178, 61.2545, 61.462, 67.7153, 80.2872, 81.2417, 92.0504, 93.058, 94.0659, 97.6499, 98.0695, 110.061, 138.055, 139.059, 139.795], [147277.0, 184840.0, 201665.0, 624830.0, 155960.0, 185359.0, 187087.0, 722672.0, 188146.0, 3400660.0, 163089.0, 174547.0, 2526580.0, 140007000.0, 6284830.0, 175548.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.9085675,"('nist', '1197911')",138,4763599,4,0.644798690589,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197911,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.9085675,"('nist', '1197946')",138,4763599,4,0.719252600566,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197946,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.9085675,"('nist', '1197905')",138,4763599,4,0.74833591775,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197905,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",4,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.9085675,"('nist', '1197909')",138,4763599,4,0.708312821582,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197909,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.9085675,"('nist', '1197904')",138,4763599,3,0.75575468716,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197904,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.9085675,"('nist', '1197908')",138,4763599,4,0.729230795863,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197908,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.9085675,"('nist', '1067271')",138,4763599,3,0.714580323049,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1067271,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.9085675,"('mona', 'PR100409')",138,4763599,4,0.662772896365,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","PR100409","Trigonelline","[[78.0369, 92.0526, 94.0683, 138.0555], [7.362456, 31.121606, 31.121606, 100.0]]",4,138.05548,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2142865,"('nist', '1197947')",138,8643611,5,0.539641802157,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197947,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2142865,"('metatlas', '7e4dfb30eb0a4a00aea050438ba8d038')",138,8643611,7,0.512105691439,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","metatlas","7e4dfb30eb0a4a00aea050438ba8d038","anthranilic acid","[[53.0397, 53.21, 54.043, 57.9026, 59.3193, 60.243, 61.4598, 65.0395, 65.6236, 67.0551, 77.0394, 78.5492, 81.0341, 82.616, 83.31, 85.6271, 93.0581, 94.0658, 95.0499, 95.0691, 105.045, 120.045, 121.029, 121.04, 138.055, 138.128, 139.059], [532838.0, 35116.5, 24670.6, 29078.4, 30640.1, 27030.2, 36864.6, 199150.0, 28943.3, 37597.9, 27497.4, 32200.8, 57304.2, 29485.6, 36463.0, 30640.6, 412518.0, 3727170.0, 217667.0, 121081.0, 51268.1, 998717.0, 36504.3, 38377.0, 19746600.0, 152583.0, 837295.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H7NO2",137.047678464,"RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2142865,"('nist', '1197945')",138,8643611,4,0.560554161806,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197945,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2142865,"('nist', '1197915')",138,8643611,3,0.603561242877,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197915,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2142865,"('metatlas', '690e4e3c1a724bfbb2f0d7d65ebb2513')",138,8643611,5,0.541015527545,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","metatlas","690e4e3c1a724bfbb2f0d7d65ebb2513","Trigonelline","[[61.3384, 61.377, 64.2555, 66.5206, 73.3076, 92.0498, 94.0656, 96.0448, 107.578, 110.053, 110.06, 138.055, 139.058], [226568.0, 147368.0, 141365.0, 128273.0, 157061.0, 860798.0, 3461520.0, 207254.0, 129705.0, 172612.0, 3000620.0, 124889000.0, 3372120.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2142865,"('nist', '1197906')",138,8643611,3,0.538749008878,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197906,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2142865,"('nist', '1166157')",138,8643611,8,0.509861567403,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1166157,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2142865,"('nist', '1197907')",138,8643611,3,0.552142501956,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197907,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2142865,"('nist', '1197914')",138,8643611,4,0.608751991751,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197914,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2142865,"('nist', '1067272')",138,8643611,5,0.508296863984,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1067272,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2142865,"('nist', '1166156')",138,8643611,8,0.501074553156,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1166156,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2142865,"('nist', '1197912')",138,8643611,3,0.652584867921,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197912,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2142865,"('nist', '1197910')",138,8643611,3,0.62181767071,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2142865,"('nist', '1197913')",138,8643611,4,0.595655834289,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197913,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
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[3.2142865,"('nist', '1197911')",138,8643611,3,0.648437882716,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197911,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2142865,"('nist', '1197946')",138,8643611,5,0.510137508277,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197946,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2142865,"('nist', '1197905')",138,8643611,3,0.523136240694,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197905,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",4,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2142865,"('nist', '1197909')",138,8643611,3,0.584636238435,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197909,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2142865,"('nist', '1197908')",138,8643611,3,0.563263216696,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197908,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2142865,"('nist', '1067271')",138,8643611,3,0.523703679791,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1067271,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4193293,"('nist', '1197915')",138,5699332,3,0.558781230492,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197915,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4193293,"('metatlas', '690e4e3c1a724bfbb2f0d7d65ebb2513')",138,5699332,3,0.503375731394,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","metatlas","690e4e3c1a724bfbb2f0d7d65ebb2513","Trigonelline","[[61.3384, 61.377, 64.2555, 66.5206, 73.3076, 92.0498, 94.0656, 96.0448, 107.578, 110.053, 110.06, 138.055, 139.058], [226568.0, 147368.0, 141365.0, 128273.0, 157061.0, 860798.0, 3461520.0, 207254.0, 129705.0, 172612.0, 3000620.0, 124889000.0, 3372120.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4193293,"('nist', '1197914')",138,5699332,4,0.56984544611,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197914,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4193293,"('nist', '1197912')",138,5699332,3,0.609899149899,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197912,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4193293,"('nist', '1197910')",138,5699332,3,0.56990554925,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4193293,"('nist', '1197913')",138,5699332,4,0.55617755573,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197913,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4193293,"('nist', '1197911')",138,5699332,3,0.601805385786,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197911,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4193293,"('nist', '1197909')",138,5699332,3,0.531535681213,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197909,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4193293,"('nist', '1197908')",138,5699332,3,0.507580430849,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1197908,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5748698,"('nist', '1197947')",138,7096359.5,6,0.771504380078,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1197947,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5748698,"('metatlas', '7e4dfb30eb0a4a00aea050438ba8d038')",138,7096359.5,6,0.734284242925,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","metatlas","7e4dfb30eb0a4a00aea050438ba8d038","anthranilic acid","[[53.0397, 53.21, 54.043, 57.9026, 59.3193, 60.243, 61.4598, 65.0395, 65.6236, 67.0551, 77.0394, 78.5492, 81.0341, 82.616, 83.31, 85.6271, 93.0581, 94.0658, 95.0499, 95.0691, 105.045, 120.045, 121.029, 121.04, 138.055, 138.128, 139.059], [532838.0, 35116.5, 24670.6, 29078.4, 30640.1, 27030.2, 36864.6, 199150.0, 28943.3, 37597.9, 27497.4, 32200.8, 57304.2, 29485.6, 36463.0, 30640.6, 412518.0, 3727170.0, 217667.0, 121081.0, 51268.1, 998717.0, 36504.3, 38377.0, 19746600.0, 152583.0, 837295.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H7NO2",137.047678464,"RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5748698,"('nist', '1067274')",138,7096359.5,5,0.612661182902,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1067274,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5748698,"('nist', '1197945')",138,7096359.5,3,0.843463951713,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1197945,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5748698,"('metatlas', '690e4e3c1a724bfbb2f0d7d65ebb2513')",138,7096359.5,6,0.776586205345,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","metatlas","690e4e3c1a724bfbb2f0d7d65ebb2513","Trigonelline","[[61.3384, 61.377, 64.2555, 66.5206, 73.3076, 92.0498, 94.0656, 96.0448, 107.578, 110.053, 110.06, 138.055, 139.058], [226568.0, 147368.0, 141365.0, 128273.0, 157061.0, 860798.0, 3461520.0, 207254.0, 129705.0, 172612.0, 3000620.0, 124889000.0, 3372120.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5748698,"('nist', '1197906')",138,7096359.5,4,0.781115080549,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1197906,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5748698,"('nist', '1166157')",138,7096359.5,9,0.615780166537,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1166157,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5748698,"('nist', '1197907')",138,7096359.5,4,0.7511711997,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1197907,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5748698,"('nist', '1166155')",138,7096359.5,6,0.738480802603,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1166155,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5748698,"('nist', '1197948')",138,7096359.5,6,0.595831535123,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1197948,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5748698,"('mona', 'ML001001')",138,7096359.5,7,0.71006748877,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","mona","ML001001","3-aminobenzoic acid","[[77.0387, 92.0495, 93.0573, 94.0651, 95.0491, 105.0447, 110.0603, 120.0444, 121.0284, 138.055], [1.418358, 1.619086, 1.879363, 13.932336, 1.137412, 1.713783, 0.421522, 4.167875, 3.00614, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","[H]OC(=O)C=1C([H])=C([H])C([H])=C(N([H])[H])C1[H]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5748698,"('nist', '1067272')",138,7096359.5,5,0.771993049519,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1067272,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5748698,"('nist', '1166156')",138,7096359.5,8,0.703845738461,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1166156,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5748698,"('nist', '1197912')",138,7096359.5,4,0.508765900026,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1197912,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5748698,"('nist', '1197910')",138,7096359.5,4,0.600166039869,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5748698,"('nist', '1067273')",138,7096359.5,5,0.674572942564,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1067273,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5748698,"('mona', 'ML005201')",138,7096359.5,7,0.739745789171,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","mona","ML005201","N-methylnicotinate","[[78.0342, 92.0497, 93.0572, 94.0654, 96.0446, 110.0604, 120.0447, 138.0554], [0.1559, 2.888608, 0.202429, 4.110153, 0.198353, 1.281792, 0.144976, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5748698,"('metatlas', '4b4a283ad6d049d5a6808f9cb121b242')",138,7096359.5,5,0.805562889922,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","metatlas","4b4a283ad6d049d5a6808f9cb121b242","TRIGONELLINE","[[59.5236, 60.6178, 61.2545, 61.462, 67.7153, 80.2872, 81.2417, 92.0504, 93.058, 94.0659, 97.6499, 98.0695, 110.061, 138.055, 139.059, 139.795], [147277.0, 184840.0, 201665.0, 624830.0, 155960.0, 185359.0, 187087.0, 722672.0, 188146.0, 3400660.0, 163089.0, 174547.0, 2526580.0, 140007000.0, 6284830.0, 175548.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5748698,"('nist', '1197911')",138,7096359.5,4,0.536832280904,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1197911,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5748698,"('nist', '1197946')",138,7096359.5,4,0.810229902102,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1197946,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5748698,"('nist', '1197905')",138,7096359.5,4,0.82522524473,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1197905,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",4,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5748698,"('nist', '1197909')",138,7096359.5,4,0.659115596935,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1197909,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5748698,"('nist', '1197904')",138,7096359.5,3,0.88818921735,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1197904,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5748698,"('nist', '1197908')",138,7096359.5,4,0.711593394561,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1197908,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5748698,"('mona', 'PR100409')",138,7096359.5,4,0.714906995746,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","mona","PR100409","Trigonelline","[[78.0369, 92.0526, 94.0683, 138.0555], [7.362456, 31.121606, 31.121606, 100.0]]",4,138.05548,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4187575,"('nist', '1197915')",138,15743316,3,0.616341671874,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1197915,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4187575,"('nist', '1197914')",138,15743316,4,0.598209796844,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1197914,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4187575,"('nist', '1197912')",138,15743316,3,0.638248470891,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1197912,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4187575,"('nist', '1197910')",138,15743316,3,0.539853272092,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4187575,"('nist', '1197913')",138,15743316,4,0.578395298678,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1197913,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4187575,"('nist', '1197911')",138,15743316,3,0.584292495186,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1197911,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.6261224,"('nist', '1197915')",138,5234476,3,0.579186586061,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1197915,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.6261224,"('nist', '1197914')",138,5234476,4,0.584746154707,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1197914,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.6261224,"('nist', '1197912')",138,5234476,3,0.630191757507,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1197912,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.6261224,"('nist', '1197910')",138,5234476,3,0.567371933535,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.6261224,"('nist', '1197913')",138,5234476,4,0.568952069747,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1197913,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.6261224,"('nist', '1197911')",138,5234476,3,0.60485342256,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1197911,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.6261224,"('nist', '1197909')",138,5234476,3,0.522252254434,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1197909,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5891613,"('nist', '1197947')",138,17967800,6,0.821113516136,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1197947,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5891613,"('metatlas', '7e4dfb30eb0a4a00aea050438ba8d038')",138,17967800,7,0.76529981007,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","metatlas","7e4dfb30eb0a4a00aea050438ba8d038","anthranilic acid","[[53.0397, 53.21, 54.043, 57.9026, 59.3193, 60.243, 61.4598, 65.0395, 65.6236, 67.0551, 77.0394, 78.5492, 81.0341, 82.616, 83.31, 85.6271, 93.0581, 94.0658, 95.0499, 95.0691, 105.045, 120.045, 121.029, 121.04, 138.055, 138.128, 139.059], [532838.0, 35116.5, 24670.6, 29078.4, 30640.1, 27030.2, 36864.6, 199150.0, 28943.3, 37597.9, 27497.4, 32200.8, 57304.2, 29485.6, 36463.0, 30640.6, 412518.0, 3727170.0, 217667.0, 121081.0, 51268.1, 998717.0, 36504.3, 38377.0, 19746600.0, 152583.0, 837295.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H7NO2",137.047678464,"RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5891613,"('nist', '1067274')",138,17967800,6,0.596561164364,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1067274,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5891613,"('nist', '1197945')",138,17967800,3,0.891903213943,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1197945,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5891613,"('metatlas', '690e4e3c1a724bfbb2f0d7d65ebb2513')",138,17967800,6,0.801708311835,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","metatlas","690e4e3c1a724bfbb2f0d7d65ebb2513","Trigonelline","[[61.3384, 61.377, 64.2555, 66.5206, 73.3076, 92.0498, 94.0656, 96.0448, 107.578, 110.053, 110.06, 138.055, 139.058], [226568.0, 147368.0, 141365.0, 128273.0, 157061.0, 860798.0, 3461520.0, 207254.0, 129705.0, 172612.0, 3000620.0, 124889000.0, 3372120.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5891613,"('nist', '1197906')",138,17967800,4,0.841953654157,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1197906,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5891613,"('nist', '1166157')",138,17967800,10,0.599155206475,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1166157,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5891613,"('nist', '1197907')",138,17967800,4,0.812200414877,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1197907,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5891613,"('nist', '1166155')",138,17967800,6,0.740128649441,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1166155,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5891613,"('nist', '1197948')",138,17967800,6,0.636240465258,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1197948,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5891613,"('mona', 'ML001001')",138,17967800,7,0.720791582399,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","mona","ML001001","3-aminobenzoic acid","[[77.0387, 92.0495, 93.0573, 94.0651, 95.0491, 105.0447, 110.0603, 120.0444, 121.0284, 138.055], [1.418358, 1.619086, 1.879363, 13.932336, 1.137412, 1.713783, 0.421522, 4.167875, 3.00614, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","[H]OC(=O)C=1C([H])=C([H])C([H])=C(N([H])[H])C1[H]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5891613,"('nist', '1067272')",138,17967800,6,0.727344625459,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1067272,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5891613,"('nist', '1166156')",138,17967800,9,0.67191897218,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1166156,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5891613,"('nist', '1197910')",138,17967800,4,0.575449731308,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5891613,"('nist', '1067273')",138,17967800,6,0.656400369106,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1067273,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5891613,"('mona', 'ML005201')",138,17967800,7,0.721469123673,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","mona","ML005201","N-methylnicotinate","[[78.0342, 92.0497, 93.0572, 94.0654, 96.0446, 110.0604, 120.0447, 138.0554], [0.1559, 2.888608, 0.202429, 4.110153, 0.198353, 1.281792, 0.144976, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5891613,"('metatlas', '4b4a283ad6d049d5a6808f9cb121b242')",138,17967800,5,0.878302541023,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","metatlas","4b4a283ad6d049d5a6808f9cb121b242","TRIGONELLINE","[[59.5236, 60.6178, 61.2545, 61.462, 67.7153, 80.2872, 81.2417, 92.0504, 93.058, 94.0659, 97.6499, 98.0695, 110.061, 138.055, 139.059, 139.795], [147277.0, 184840.0, 201665.0, 624830.0, 155960.0, 185359.0, 187087.0, 722672.0, 188146.0, 3400660.0, 163089.0, 174547.0, 2526580.0, 140007000.0, 6284830.0, 175548.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5891613,"('nist', '1197946')",138,17967800,4,0.885335680242,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1197946,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5891613,"('nist', '1197905')",138,17967800,4,0.877859363878,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1197905,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",4,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5891613,"('nist', '1197909')",138,17967800,4,0.668702468436,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1197909,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5891613,"('nist', '1197904')",138,17967800,3,0.951536833478,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1197904,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5891613,"('nist', '1197908')",138,17967800,4,0.752516922062,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1197908,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5891613,"('nist', '1067271')",138,17967800,3,0.83384779774,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1067271,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5891613,"('mona', 'PR100409')",138,17967800,4,0.737830437914,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","mona","PR100409","Trigonelline","[[78.0369, 92.0526, 94.0683, 138.0555], [7.362456, 31.121606, 31.121606, 100.0]]",4,138.05548,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2649136,"('metatlas', '690e4e3c1a724bfbb2f0d7d65ebb2513')",138,6205950.5,4,0.504350834094,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","metatlas","690e4e3c1a724bfbb2f0d7d65ebb2513","Trigonelline","[[61.3384, 61.377, 64.2555, 66.5206, 73.3076, 92.0498, 94.0656, 96.0448, 107.578, 110.053, 110.06, 138.055, 139.058], [226568.0, 147368.0, 141365.0, 128273.0, 157061.0, 860798.0, 3461520.0, 207254.0, 129705.0, 172612.0, 3000620.0, 124889000.0, 3372120.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2649136,"('nist', '1197906')",138,6205950.5,3,0.506976150363,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1197906,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2649136,"('nist', '1197907')",138,6205950.5,3,0.521834259286,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1197907,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2649136,"('nist', '1197914')",138,6205950.5,3,0.634406347864,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1197914,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2649136,"('nist', '1166156')",138,6205950.5,8,0.503081306759,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1166156,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2649136,"('nist', '1197912')",138,6205950.5,3,0.649119782581,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1197912,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2649136,"('nist', '1197910')",138,6205950.5,3,0.605167016342,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2649136,"('nist', '1067273')",138,6205950.5,3,0.533432923687,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1067273,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2649136,"('nist', '1197913')",138,6205950.5,3,0.618057293372,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1197913,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2649136,"('metatlas', '4b4a283ad6d049d5a6808f9cb121b242')",138,6205950.5,3,0.500692480186,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","metatlas","4b4a283ad6d049d5a6808f9cb121b242","TRIGONELLINE","[[59.5236, 60.6178, 61.2545, 61.462, 67.7153, 80.2872, 81.2417, 92.0504, 93.058, 94.0659, 97.6499, 98.0695, 110.061, 138.055, 139.059, 139.795], [147277.0, 184840.0, 201665.0, 624830.0, 155960.0, 185359.0, 187087.0, 722672.0, 188146.0, 3400660.0, 163089.0, 174547.0, 2526580.0, 140007000.0, 6284830.0, 175548.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2649136,"('nist', '1197911')",138,6205950.5,3,0.641606599324,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1197911,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2649136,"('nist', '1197909')",138,6205950.5,3,0.562905112191,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1197909,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2649136,"('nist', '1197908')",138,6205950.5,3,0.536577666907,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1197908,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6082469,"('nist', '1197947')",138,5971908,6,0.761253749283,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1197947,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6082469,"('metatlas', '7e4dfb30eb0a4a00aea050438ba8d038')",138,5971908,9,0.704801325256,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","metatlas","7e4dfb30eb0a4a00aea050438ba8d038","anthranilic acid","[[53.0397, 53.21, 54.043, 57.9026, 59.3193, 60.243, 61.4598, 65.0395, 65.6236, 67.0551, 77.0394, 78.5492, 81.0341, 82.616, 83.31, 85.6271, 93.0581, 94.0658, 95.0499, 95.0691, 105.045, 120.045, 121.029, 121.04, 138.055, 138.128, 139.059], [532838.0, 35116.5, 24670.6, 29078.4, 30640.1, 27030.2, 36864.6, 199150.0, 28943.3, 37597.9, 27497.4, 32200.8, 57304.2, 29485.6, 36463.0, 30640.6, 412518.0, 3727170.0, 217667.0, 121081.0, 51268.1, 998717.0, 36504.3, 38377.0, 19746600.0, 152583.0, 837295.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H7NO2",137.047678464,"RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6082469,"('nist', '1067274')",138,5971908,8,0.579407003383,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1067274,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6082469,"('nist', '1197945')",138,5971908,3,0.853614088787,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1197945,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6082469,"('metatlas', '690e4e3c1a724bfbb2f0d7d65ebb2513')",138,5971908,6,0.770044630532,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","metatlas","690e4e3c1a724bfbb2f0d7d65ebb2513","Trigonelline","[[61.3384, 61.377, 64.2555, 66.5206, 73.3076, 92.0498, 94.0656, 96.0448, 107.578, 110.053, 110.06, 138.055, 139.058], [226568.0, 147368.0, 141365.0, 128273.0, 157061.0, 860798.0, 3461520.0, 207254.0, 129705.0, 172612.0, 3000620.0, 124889000.0, 3372120.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6082469,"('nist', '1197906')",138,5971908,4,0.761035987556,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1197906,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6082469,"('nist', '1166157')",138,5971908,11,0.630040196696,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1166157,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6082469,"('nist', '1197907')",138,5971908,4,0.729515846945,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1197907,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6082469,"('nist', '1166155')",138,5971908,6,0.748626993422,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1166155,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6082469,"('nist', '1197948')",138,5971908,6,0.604284471645,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1197948,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6082469,"('mona', 'ML001001')",138,5971908,7,0.733406653814,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","mona","ML001001","3-aminobenzoic acid","[[77.0387, 92.0495, 93.0573, 94.0651, 95.0491, 105.0447, 110.0603, 120.0444, 121.0284, 138.055], [1.418358, 1.619086, 1.879363, 13.932336, 1.137412, 1.713783, 0.421522, 4.167875, 3.00614, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","[H]OC(=O)C=1C([H])=C([H])C([H])=C(N([H])[H])C1[H]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6082469,"('nist', '1067272')",138,5971908,6,0.767663015891,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1067272,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6082469,"('nist', '1166156')",138,5971908,10,0.686190933228,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1166156,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6082469,"('nist', '1197910')",138,5971908,4,0.563226617452,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6082469,"('nist', '1067273')",138,5971908,8,0.634240080011,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1067273,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6082469,"('mona', 'ML005201')",138,5971908,7,0.724958474783,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","mona","ML005201","N-methylnicotinate","[[78.0342, 92.0497, 93.0572, 94.0654, 96.0446, 110.0604, 120.0447, 138.0554], [0.1559, 2.888608, 0.202429, 4.110153, 0.198353, 1.281792, 0.144976, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6082469,"('metatlas', '4b4a283ad6d049d5a6808f9cb121b242')",138,5971908,5,0.805220219501,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","metatlas","4b4a283ad6d049d5a6808f9cb121b242","TRIGONELLINE","[[59.5236, 60.6178, 61.2545, 61.462, 67.7153, 80.2872, 81.2417, 92.0504, 93.058, 94.0659, 97.6499, 98.0695, 110.061, 138.055, 139.059, 139.795], [147277.0, 184840.0, 201665.0, 624830.0, 155960.0, 185359.0, 187087.0, 722672.0, 188146.0, 3400660.0, 163089.0, 174547.0, 2526580.0, 140007000.0, 6284830.0, 175548.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6082469,"('nist', '1197946')",138,5971908,4,0.82217476323,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1197946,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6082469,"('nist', '1197905')",138,5971908,4,0.792291823635,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1197905,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",4,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6082469,"('nist', '1197909')",138,5971908,4,0.626542134857,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1197909,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6082469,"('nist', '1197904')",138,5971908,3,0.882273946348,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1197904,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6082469,"('nist', '1197908')",138,5971908,4,0.685158416288,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1197908,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6082469,"('nist', '1067271')",138,5971908,3,0.804586532121,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1067271,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6082469,"('mona', 'PR100409')",138,5971908,4,0.712143949977,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","mona","PR100409","Trigonelline","[[78.0369, 92.0526, 94.0683, 138.0555], [7.362456, 31.121606, 31.121606, 100.0]]",4,138.05548,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4500102,"('nist', '1197915')",138,4765564,3,0.554904692123,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1197915,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4500102,"('nist', '1197914')",138,4765564,4,0.561350857561,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1197914,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4500102,"('nist', '1197912')",138,4765564,3,0.604313057535,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1197912,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4500102,"('nist', '1197910')",138,4765564,3,0.532565805961,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4500102,"('nist', '1197913')",138,4765564,4,0.545862810074,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1197913,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4500102,"('nist', '1197911')",138,4765564,3,0.569604621706,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1197911,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6171909,"('nist', '1197947')",138,15166852,5,0.762994588308,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1197947,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6171909,"('metatlas', '7e4dfb30eb0a4a00aea050438ba8d038')",138,15166852,4,0.834479280926,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","metatlas","7e4dfb30eb0a4a00aea050438ba8d038","anthranilic acid","[[53.0397, 53.21, 54.043, 57.9026, 59.3193, 60.243, 61.4598, 65.0395, 65.6236, 67.0551, 77.0394, 78.5492, 81.0341, 82.616, 83.31, 85.6271, 93.0581, 94.0658, 95.0499, 95.0691, 105.045, 120.045, 121.029, 121.04, 138.055, 138.128, 139.059], [532838.0, 35116.5, 24670.6, 29078.4, 30640.1, 27030.2, 36864.6, 199150.0, 28943.3, 37597.9, 27497.4, 32200.8, 57304.2, 29485.6, 36463.0, 30640.6, 412518.0, 3727170.0, 217667.0, 121081.0, 51268.1, 998717.0, 36504.3, 38377.0, 19746600.0, 152583.0, 837295.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H7NO2",137.047678464,"RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6171909,"('nist', '1067274')",138,15166852,4,0.588495982108,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1067274,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6171909,"('nist', '1197945')",138,15166852,3,0.906373122184,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1197945,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6171909,"('metatlas', '690e4e3c1a724bfbb2f0d7d65ebb2513')",138,15166852,5,0.792145702858,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","metatlas","690e4e3c1a724bfbb2f0d7d65ebb2513","Trigonelline","[[61.3384, 61.377, 64.2555, 66.5206, 73.3076, 92.0498, 94.0656, 96.0448, 107.578, 110.053, 110.06, 138.055, 139.058], [226568.0, 147368.0, 141365.0, 128273.0, 157061.0, 860798.0, 3461520.0, 207254.0, 129705.0, 172612.0, 3000620.0, 124889000.0, 3372120.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6171909,"('nist', '1197906')",138,15166852,4,0.724805735424,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1197906,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6171909,"('nist', '1166157')",138,15166852,8,0.534651486718,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1166157,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6171909,"('nist', '1197907')",138,15166852,4,0.688545280181,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1197907,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6171909,"('nist', '1166155')",138,15166852,5,0.710123859343,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1166155,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6171909,"('nist', '1197948')",138,15166852,5,0.571963186154,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1197948,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6171909,"('mona', 'ML001001')",138,15166852,5,0.700582915534,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","mona","ML001001","3-aminobenzoic acid","[[77.0387, 92.0495, 93.0573, 94.0651, 95.0491, 105.0447, 110.0603, 120.0444, 121.0284, 138.055], [1.418358, 1.619086, 1.879363, 13.932336, 1.137412, 1.713783, 0.421522, 4.167875, 3.00614, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","[H]OC(=O)C=1C([H])=C([H])C([H])=C(N([H])[H])C1[H]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6171909,"('nist', '1067272')",138,15166852,4,0.746970871359,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1067272,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6171909,"('nist', '1166156')",138,15166852,7,0.619028690376,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1166156,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6171909,"('nist', '1197910')",138,15166852,4,0.520909867787,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6171909,"('nist', '1067273')",138,15166852,4,0.654195975244,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1067273,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6171909,"('mona', 'ML005201')",138,15166852,6,0.699645325968,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","mona","ML005201","N-methylnicotinate","[[78.0342, 92.0497, 93.0572, 94.0654, 96.0446, 110.0604, 120.0447, 138.0554], [0.1559, 2.888608, 0.202429, 4.110153, 0.198353, 1.281792, 0.144976, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6171909,"('metatlas', '4b4a283ad6d049d5a6808f9cb121b242')",138,15166852,4,0.888189217683,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","metatlas","4b4a283ad6d049d5a6808f9cb121b242","TRIGONELLINE","[[59.5236, 60.6178, 61.2545, 61.462, 67.7153, 80.2872, 81.2417, 92.0504, 93.058, 94.0659, 97.6499, 98.0695, 110.061, 138.055, 139.059, 139.795], [147277.0, 184840.0, 201665.0, 624830.0, 155960.0, 185359.0, 187087.0, 722672.0, 188146.0, 3400660.0, 163089.0, 174547.0, 2526580.0, 140007000.0, 6284830.0, 175548.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6171909,"('nist', '1197946')",138,15166852,4,0.823268494419,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1197946,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6171909,"('nist', '1197905')",138,15166852,4,0.76017110676,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1197905,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",4,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6171909,"('nist', '1197909')",138,15166852,4,0.589372172986,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1197909,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6171909,"('nist', '1197904')",138,15166852,3,0.89191542784,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1197904,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6171909,"('nist', '1197908')",138,15166852,4,0.643434412785,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1197908,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6171909,"('mona', 'PR100409')",138,15166852,3,0.713586776732,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","mona","PR100409","Trigonelline","[[78.0369, 92.0526, 94.0683, 138.0555], [7.362456, 31.121606, 31.121606, 100.0]]",4,138.05548,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.591754,"('nist', '1197947')",138,13694340,6,0.789267558942,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1197947,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.591754,"('metatlas', '7e4dfb30eb0a4a00aea050438ba8d038')",138,13694340,6,0.800789209364,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","metatlas","7e4dfb30eb0a4a00aea050438ba8d038","anthranilic acid","[[53.0397, 53.21, 54.043, 57.9026, 59.3193, 60.243, 61.4598, 65.0395, 65.6236, 67.0551, 77.0394, 78.5492, 81.0341, 82.616, 83.31, 85.6271, 93.0581, 94.0658, 95.0499, 95.0691, 105.045, 120.045, 121.029, 121.04, 138.055, 138.128, 139.059], [532838.0, 35116.5, 24670.6, 29078.4, 30640.1, 27030.2, 36864.6, 199150.0, 28943.3, 37597.9, 27497.4, 32200.8, 57304.2, 29485.6, 36463.0, 30640.6, 412518.0, 3727170.0, 217667.0, 121081.0, 51268.1, 998717.0, 36504.3, 38377.0, 19746600.0, 152583.0, 837295.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H7NO2",137.047678464,"RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.591754,"('nist', '1067274')",138,13694340,4,0.636751037278,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1067274,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.591754,"('nist', '1197945')",138,13694340,3,0.928627792604,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1197945,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.591754,"('metatlas', '690e4e3c1a724bfbb2f0d7d65ebb2513')",138,13694340,6,0.814333801604,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","metatlas","690e4e3c1a724bfbb2f0d7d65ebb2513","Trigonelline","[[61.3384, 61.377, 64.2555, 66.5206, 73.3076, 92.0498, 94.0656, 96.0448, 107.578, 110.053, 110.06, 138.055, 139.058], [226568.0, 147368.0, 141365.0, 128273.0, 157061.0, 860798.0, 3461520.0, 207254.0, 129705.0, 172612.0, 3000620.0, 124889000.0, 3372120.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.591754,"('nist', '1197906')",138,13694340,4,0.76512521613,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1197906,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.591754,"('nist', '1166158')",138,13694340,11,0.509357833665,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1166158,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",26,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.591754,"('nist', '1166157')",138,13694340,10,0.614247448852,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1166157,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.591754,"('nist', '1197907')",138,13694340,4,0.726182629544,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1197907,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.591754,"('nist', '1166155')",138,13694340,6,0.769428230404,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1166155,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.591754,"('nist', '1197948')",138,13694340,6,0.603139042886,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1197948,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.591754,"('mona', 'ML001001')",138,13694340,6,0.720352611388,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","mona","ML001001","3-aminobenzoic acid","[[77.0387, 92.0495, 93.0573, 94.0651, 95.0491, 105.0447, 110.0603, 120.0444, 121.0284, 138.055], [1.418358, 1.619086, 1.879363, 13.932336, 1.137412, 1.713783, 0.421522, 4.167875, 3.00614, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","[H]OC(=O)C=1C([H])=C([H])C([H])=C(N([H])[H])C1[H]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.591754,"('nist', '1067272')",138,13694340,4,0.785879662562,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1067272,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.591754,"('nist', '1166156')",138,13694340,8,0.695260035915,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1166156,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.591754,"('nist', '1197910')",138,13694340,4,0.531810998554,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.591754,"('nist', '1067273')",138,13694340,4,0.70260104013,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1067273,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.591754,"('mona', 'ML005201')",138,13694340,7,0.762227487338,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","mona","ML005201","N-methylnicotinate","[[78.0342, 92.0497, 93.0572, 94.0654, 96.0446, 110.0604, 120.0447, 138.0554], [0.1559, 2.888608, 0.202429, 4.110153, 0.198353, 1.281792, 0.144976, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.591754,"('metatlas', '4b4a283ad6d049d5a6808f9cb121b242')",138,13694340,7,0.817520986673,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","metatlas","4b4a283ad6d049d5a6808f9cb121b242","TRIGONELLINE","[[59.5236, 60.6178, 61.2545, 61.462, 67.7153, 80.2872, 81.2417, 92.0504, 93.058, 94.0659, 97.6499, 98.0695, 110.061, 138.055, 139.059, 139.795], [147277.0, 184840.0, 201665.0, 624830.0, 155960.0, 185359.0, 187087.0, 722672.0, 188146.0, 3400660.0, 163089.0, 174547.0, 2526580.0, 140007000.0, 6284830.0, 175548.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.591754,"('nist', '1197946')",138,13694340,4,0.847957051417,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1197946,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.591754,"('nist', '1197905')",138,13694340,4,0.798682024899,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1197905,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",4,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.591754,"('nist', '1197909')",138,13694340,4,0.604644194053,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1197909,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.591754,"('nist', '1197904')",138,13694340,3,0.912819056508,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1197904,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.591754,"('nist', '1197908')",138,13694340,4,0.673264839465,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1197908,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.591754,"('mona', 'PR100409')",138,13694340,4,0.762701616805,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","mona","PR100409","Trigonelline","[[78.0369, 92.0526, 94.0683, 138.0555], [7.362456, 31.121606, 31.121606, 100.0]]",4,138.05548,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7682328,"('nist', '1197947')",138,3045727.75,4,0.71568682455,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1197947,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7682328,"('metatlas', '7e4dfb30eb0a4a00aea050438ba8d038')",138,3045727.75,7,0.672902204638,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","metatlas","7e4dfb30eb0a4a00aea050438ba8d038","anthranilic acid","[[53.0397, 53.21, 54.043, 57.9026, 59.3193, 60.243, 61.4598, 65.0395, 65.6236, 67.0551, 77.0394, 78.5492, 81.0341, 82.616, 83.31, 85.6271, 93.0581, 94.0658, 95.0499, 95.0691, 105.045, 120.045, 121.029, 121.04, 138.055, 138.128, 139.059], [532838.0, 35116.5, 24670.6, 29078.4, 30640.1, 27030.2, 36864.6, 199150.0, 28943.3, 37597.9, 27497.4, 32200.8, 57304.2, 29485.6, 36463.0, 30640.6, 412518.0, 3727170.0, 217667.0, 121081.0, 51268.1, 998717.0, 36504.3, 38377.0, 19746600.0, 152583.0, 837295.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H7NO2",137.047678464,"RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7682328,"('nist', '1067274')",138,3045727.75,5,0.615419459437,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1067274,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7682328,"('nist', '1197945')",138,3045727.75,3,0.799446513875,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1197945,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7682328,"('metatlas', '690e4e3c1a724bfbb2f0d7d65ebb2513')",138,3045727.75,4,0.759801909796,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","metatlas","690e4e3c1a724bfbb2f0d7d65ebb2513","Trigonelline","[[61.3384, 61.377, 64.2555, 66.5206, 73.3076, 92.0498, 94.0656, 96.0448, 107.578, 110.053, 110.06, 138.055, 139.058], [226568.0, 147368.0, 141365.0, 128273.0, 157061.0, 860798.0, 3461520.0, 207254.0, 129705.0, 172612.0, 3000620.0, 124889000.0, 3372120.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7682328,"('nist', '1197906')",138,3045727.75,3,0.724358333326,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1197906,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7682328,"('nist', '1166157')",138,3045727.75,8,0.625645603273,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1166157,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7682328,"('nist', '1197907')",138,3045727.75,3,0.712814350003,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1197907,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7682328,"('nist', '1166155')",138,3045727.75,4,0.763017973384,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1166155,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7682328,"('nist', '1197948')",138,3045727.75,4,0.598920178036,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1197948,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7682328,"('mona', 'ML001001')",138,3045727.75,5,0.715467105174,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","mona","ML001001","3-aminobenzoic acid","[[77.0387, 92.0495, 93.0573, 94.0651, 95.0491, 105.0447, 110.0603, 120.0444, 121.0284, 138.055], [1.418358, 1.619086, 1.879363, 13.932336, 1.137412, 1.713783, 0.421522, 4.167875, 3.00614, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","[H]OC(=O)C=1C([H])=C([H])C([H])=C(N([H])[H])C1[H]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7682328,"('nist', '1067272')",138,3045727.75,4,0.727962224828,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1067272,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7682328,"('nist', '1166156')",138,3045727.75,7,0.689420788335,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1166156,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7682328,"('nist', '1197910')",138,3045727.75,3,0.519619805538,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7682328,"('nist', '1067273')",138,3045727.75,5,0.680868407345,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1067273,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7682328,"('mona', 'ML005201')",138,3045727.75,4,0.726881723121,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","mona","ML005201","N-methylnicotinate","[[78.0342, 92.0497, 93.0572, 94.0654, 96.0446, 110.0604, 120.0447, 138.0554], [0.1559, 2.888608, 0.202429, 4.110153, 0.198353, 1.281792, 0.144976, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7682328,"('metatlas', '4b4a283ad6d049d5a6808f9cb121b242')",138,3045727.75,3,0.770038200578,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","metatlas","4b4a283ad6d049d5a6808f9cb121b242","TRIGONELLINE","[[59.5236, 60.6178, 61.2545, 61.462, 67.7153, 80.2872, 81.2417, 92.0504, 93.058, 94.0659, 97.6499, 98.0695, 110.061, 138.055, 139.059, 139.795], [147277.0, 184840.0, 201665.0, 624830.0, 155960.0, 185359.0, 187087.0, 722672.0, 188146.0, 3400660.0, 163089.0, 174547.0, 2526580.0, 140007000.0, 6284830.0, 175548.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7682328,"('nist', '1197946')",138,3045727.75,4,0.743133404288,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1197946,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7682328,"('nist', '1197905')",138,3045727.75,3,0.736014489901,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1197905,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",4,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7682328,"('nist', '1197909')",138,3045727.75,3,0.591014597525,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1197909,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7682328,"('nist', '1197908')",138,3045727.75,3,0.666116196565,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1197908,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4383688,"('nist', '1197914')",138,5422820,3,0.603100549888,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1197914,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4383688,"('nist', '1197912')",138,5422820,3,0.609920115103,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1197912,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4383688,"('nist', '1197910')",138,5422820,3,0.537539428229,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4383688,"('nist', '1197913')",138,5422820,3,0.587937366719,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1197913,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4383688,"('nist', '1197911')",138,5422820,3,0.577493511393,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1197911,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5864658,"('nist', '1197947')",138,8971173,6,0.868501637644,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1197947,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5864658,"('metatlas', '7e4dfb30eb0a4a00aea050438ba8d038')",138,8971173,7,0.762553565587,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","metatlas","7e4dfb30eb0a4a00aea050438ba8d038","anthranilic acid","[[53.0397, 53.21, 54.043, 57.9026, 59.3193, 60.243, 61.4598, 65.0395, 65.6236, 67.0551, 77.0394, 78.5492, 81.0341, 82.616, 83.31, 85.6271, 93.0581, 94.0658, 95.0499, 95.0691, 105.045, 120.045, 121.029, 121.04, 138.055, 138.128, 139.059], [532838.0, 35116.5, 24670.6, 29078.4, 30640.1, 27030.2, 36864.6, 199150.0, 28943.3, 37597.9, 27497.4, 32200.8, 57304.2, 29485.6, 36463.0, 30640.6, 412518.0, 3727170.0, 217667.0, 121081.0, 51268.1, 998717.0, 36504.3, 38377.0, 19746600.0, 152583.0, 837295.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H7NO2",137.047678464,"RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5864658,"('nist', '1067274')",138,8971173,6,0.62488718592,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1067274,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5864658,"('nist', '1197945')",138,8971173,3,0.872979029843,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1197945,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5864658,"('metatlas', '690e4e3c1a724bfbb2f0d7d65ebb2513')",138,8971173,6,0.829924955793,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","metatlas","690e4e3c1a724bfbb2f0d7d65ebb2513","Trigonelline","[[61.3384, 61.377, 64.2555, 66.5206, 73.3076, 92.0498, 94.0656, 96.0448, 107.578, 110.053, 110.06, 138.055, 139.058], [226568.0, 147368.0, 141365.0, 128273.0, 157061.0, 860798.0, 3461520.0, 207254.0, 129705.0, 172612.0, 3000620.0, 124889000.0, 3372120.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5864658,"('nist', '1197906')",138,8971173,4,0.856268799383,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1197906,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5864658,"('nist', '1166157')",138,8971173,11,0.638126541734,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1166157,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5864658,"('nist', '1197907')",138,8971173,4,0.823110714891,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1197907,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5864658,"('nist', '1166155')",138,8971173,6,0.763052029567,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1166155,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5864658,"('nist', '1197948')",138,8971173,6,0.659086937967,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1197948,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5864658,"('mona', 'ML001001')",138,8971173,7,0.753832158446,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","mona","ML001001","3-aminobenzoic acid","[[77.0387, 92.0495, 93.0573, 94.0651, 95.0491, 105.0447, 110.0603, 120.0444, 121.0284, 138.055], [1.418358, 1.619086, 1.879363, 13.932336, 1.137412, 1.713783, 0.421522, 4.167875, 3.00614, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","[H]OC(=O)C=1C([H])=C([H])C([H])=C(N([H])[H])C1[H]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5864658,"('nist', '1067272')",138,8971173,6,0.761699812087,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1067272,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5864658,"('nist', '1166156')",138,8971173,9,0.714770399626,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1166156,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5864658,"('nist', '1197910')",138,8971173,4,0.619135998645,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5864658,"('nist', '1067273')",138,8971173,6,0.684054106215,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1067273,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5864658,"('mona', 'ML005201')",138,8971173,7,0.740427893379,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","mona","ML005201","N-methylnicotinate","[[78.0342, 92.0497, 93.0572, 94.0654, 96.0446, 110.0604, 120.0447, 138.0554], [0.1559, 2.888608, 0.202429, 4.110153, 0.198353, 1.281792, 0.144976, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5864658,"('metatlas', '4b4a283ad6d049d5a6808f9cb121b242')",138,8971173,5,0.835070901516,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","metatlas","4b4a283ad6d049d5a6808f9cb121b242","TRIGONELLINE","[[59.5236, 60.6178, 61.2545, 61.462, 67.7153, 80.2872, 81.2417, 92.0504, 93.058, 94.0659, 97.6499, 98.0695, 110.061, 138.055, 139.059, 139.795], [147277.0, 184840.0, 201665.0, 624830.0, 155960.0, 185359.0, 187087.0, 722672.0, 188146.0, 3400660.0, 163089.0, 174547.0, 2526580.0, 140007000.0, 6284830.0, 175548.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5864658,"('nist', '1197911')",138,8971173,4,0.52392341905,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1197911,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5864658,"('nist', '1197946')",138,8971173,4,0.856322021765,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1197946,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5864658,"('nist', '1197905')",138,8971173,4,0.901184913887,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1197905,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",4,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5864658,"('nist', '1197909')",138,8971173,4,0.711886619065,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1197909,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5864658,"('nist', '1197904')",138,8971173,3,0.914363213231,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1197904,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5864658,"('nist', '1197908')",138,8971173,4,0.783947954498,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1197908,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5864658,"('nist', '1067271')",138,8971173,3,0.85244204639,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1067271,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5864658,"('mona', 'PR100409')",138,8971173,4,0.759231042903,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","mona","PR100409","Trigonelline","[[78.0369, 92.0526, 94.0683, 138.0555], [7.362456, 31.121606, 31.121606, 100.0]]",4,138.05548,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5639099,"('nist', '1197947')",138,5391800,6,0.848064226163,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1197947,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5639099,"('metatlas', '7e4dfb30eb0a4a00aea050438ba8d038')",138,5391800,6,0.762432215378,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","metatlas","7e4dfb30eb0a4a00aea050438ba8d038","anthranilic acid","[[53.0397, 53.21, 54.043, 57.9026, 59.3193, 60.243, 61.4598, 65.0395, 65.6236, 67.0551, 77.0394, 78.5492, 81.0341, 82.616, 83.31, 85.6271, 93.0581, 94.0658, 95.0499, 95.0691, 105.045, 120.045, 121.029, 121.04, 138.055, 138.128, 139.059], [532838.0, 35116.5, 24670.6, 29078.4, 30640.1, 27030.2, 36864.6, 199150.0, 28943.3, 37597.9, 27497.4, 32200.8, 57304.2, 29485.6, 36463.0, 30640.6, 412518.0, 3727170.0, 217667.0, 121081.0, 51268.1, 998717.0, 36504.3, 38377.0, 19746600.0, 152583.0, 837295.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H7NO2",137.047678464,"RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5639099,"('nist', '1067274')",138,5391800,5,0.646286854167,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1067274,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5639099,"('nist', '1197945')",138,5391800,4,0.83208340719,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1197945,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5639099,"('metatlas', '690e4e3c1a724bfbb2f0d7d65ebb2513')",138,5391800,6,0.824653508422,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","metatlas","690e4e3c1a724bfbb2f0d7d65ebb2513","Trigonelline","[[61.3384, 61.377, 64.2555, 66.5206, 73.3076, 92.0498, 94.0656, 96.0448, 107.578, 110.053, 110.06, 138.055, 139.058], [226568.0, 147368.0, 141365.0, 128273.0, 157061.0, 860798.0, 3461520.0, 207254.0, 129705.0, 172612.0, 3000620.0, 124889000.0, 3372120.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5639099,"('nist', '1197906')",138,5391800,4,0.843087563013,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1197906,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5639099,"('nist', '1166158')",138,5391800,11,0.503233094436,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1166158,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",26,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5639099,"('nist', '1166157')",138,5391800,9,0.62734581186,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1166157,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5639099,"('nist', '1197907')",138,5391800,4,0.809379761567,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1197907,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5639099,"('nist', '1166155')",138,5391800,6,0.758930837437,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1166155,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5639099,"('nist', '1197948')",138,5391800,6,0.647810517179,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1197948,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5639099,"('mona', 'ML001001')",138,5391800,7,0.752904726013,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","mona","ML001001","3-aminobenzoic acid","[[77.0387, 92.0495, 93.0573, 94.0651, 95.0491, 105.0447, 110.0603, 120.0444, 121.0284, 138.055], [1.418358, 1.619086, 1.879363, 13.932336, 1.137412, 1.713783, 0.421522, 4.167875, 3.00614, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","[H]OC(=O)C=1C([H])=C([H])C([H])=C(N([H])[H])C1[H]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5639099,"('nist', '1067272')",138,5391800,5,0.808631285331,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1067272,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5639099,"('nist', '1166156')",138,5391800,8,0.710598780698,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1166156,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5639099,"('nist', '1197910')",138,5391800,4,0.627700268568,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5639099,"('nist', '1067273')",138,5391800,5,0.70947135558,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1067273,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5639099,"('mona', 'ML005201')",138,5391800,7,0.762392467779,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","mona","ML005201","N-methylnicotinate","[[78.0342, 92.0497, 93.0572, 94.0654, 96.0446, 110.0604, 120.0447, 138.0554], [0.1559, 2.888608, 0.202429, 4.110153, 0.198353, 1.281792, 0.144976, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5639099,"('metatlas', '4b4a283ad6d049d5a6808f9cb121b242')",138,5391800,5,0.813071744702,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","metatlas","4b4a283ad6d049d5a6808f9cb121b242","TRIGONELLINE","[[59.5236, 60.6178, 61.2545, 61.462, 67.7153, 80.2872, 81.2417, 92.0504, 93.058, 94.0659, 97.6499, 98.0695, 110.061, 138.055, 139.059, 139.795], [147277.0, 184840.0, 201665.0, 624830.0, 155960.0, 185359.0, 187087.0, 722672.0, 188146.0, 3400660.0, 163089.0, 174547.0, 2526580.0, 140007000.0, 6284830.0, 175548.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5639099,"('nist', '1197911')",138,5391800,4,0.532851969613,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1197911,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5639099,"('nist', '1197946')",138,5391800,5,0.820693691835,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1197946,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5639099,"('nist', '1197905')",138,5391800,4,0.885782410166,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1197905,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",4,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5639099,"('nist', '1197909')",138,5391800,4,0.718085781328,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1197909,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5639099,"('nist', '1067275')",138,5391800,5,0.506593454594,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1067275,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5639099,"('nist', '1197904')",138,5391800,3,0.901328799972,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1197904,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5639099,"('nist', '1197908')",138,5391800,4,0.769067583131,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1197908,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5639099,"('mona', 'PR100409')",138,5391800,4,0.762639558564,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","mona","PR100409","Trigonelline","[[78.0369, 92.0526, 94.0683, 138.0555], [7.362456, 31.121606, 31.121606, 100.0]]",4,138.05548,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.8853059,"('nist', '1197947')",138,3990983,6,0.503486832264,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1197947,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.8853059,"('nist', '1197915')",138,3990983,4,0.595351562208,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1197915,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.8853059,"('nist', '1197906')",138,3990983,4,0.562239688058,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1197906,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.8853059,"('nist', '1166157')",138,3990983,8,0.510784847694,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1166157,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.8853059,"('nist', '1197907')",138,3990983,4,0.556969790447,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1197907,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.8853059,"('nist', '1197914')",138,3990983,5,0.623786485919,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1197914,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.8853059,"('nist', '1166156')",138,3990983,8,0.509407212835,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1166156,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.8853059,"('nist', '1197912')",138,3990983,4,0.638827438268,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1197912,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.8853059,"('nist', '1197910')",138,3990983,4,0.615353406802,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.8853059,"('nist', '1197913')",138,3990983,5,0.603653034919,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1197913,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.8853059,"('mona', 'ML005201')",138,3990983,5,0.508940545273,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","mona","ML005201","N-methylnicotinate","[[78.0342, 92.0497, 93.0572, 94.0654, 96.0446, 110.0604, 120.0447, 138.0554], [0.1559, 2.888608, 0.202429, 4.110153, 0.198353, 1.281792, 0.144976, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.8853059,"('nist', '1197911')",138,3990983,4,0.623055982762,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1197911,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.8853059,"('nist', '1197909')",138,3990983,4,0.588011317137,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1197909,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.8853059,"('nist', '1197904')",138,3990983,3,0.500169369697,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1197904,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.8853059,"('nist', '1197908')",138,3990983,4,0.566930607443,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1197908,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2124212,"('nist', '1197915')",138,6847493.5,3,0.607337119004,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1197915,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2124212,"('nist', '1197914')",138,6847493.5,4,0.603335127,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1197914,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2124212,"('nist', '1197912')",138,6847493.5,3,0.651396687894,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1197912,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2124212,"('nist', '1197910')",138,6847493.5,3,0.564301569726,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2124212,"('nist', '1197913')",138,6847493.5,4,0.586267315401,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1197913,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2124212,"('nist', '1197911')",138,6847493.5,3,0.605937814344,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1197911,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2124212,"('nist', '1197909')",138,6847493.5,3,0.513272836492,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1197909,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5668444,"('nist', '1197947')",138,20172734,7,0.7536789947,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1197947,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5668444,"('metatlas', '7e4dfb30eb0a4a00aea050438ba8d038')",138,20172734,8,0.75118831446,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","metatlas","7e4dfb30eb0a4a00aea050438ba8d038","anthranilic acid","[[53.0397, 53.21, 54.043, 57.9026, 59.3193, 60.243, 61.4598, 65.0395, 65.6236, 67.0551, 77.0394, 78.5492, 81.0341, 82.616, 83.31, 85.6271, 93.0581, 94.0658, 95.0499, 95.0691, 105.045, 120.045, 121.029, 121.04, 138.055, 138.128, 139.059], [532838.0, 35116.5, 24670.6, 29078.4, 30640.1, 27030.2, 36864.6, 199150.0, 28943.3, 37597.9, 27497.4, 32200.8, 57304.2, 29485.6, 36463.0, 30640.6, 412518.0, 3727170.0, 217667.0, 121081.0, 51268.1, 998717.0, 36504.3, 38377.0, 19746600.0, 152583.0, 837295.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H7NO2",137.047678464,"RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5668444,"('nist', '1067274')",138,20172734,7,0.623194087689,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1067274,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5668444,"('nist', '1197945')",138,20172734,4,0.856586538621,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1197945,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5668444,"('metatlas', '690e4e3c1a724bfbb2f0d7d65ebb2513')",138,20172734,6,0.845660816919,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","metatlas","690e4e3c1a724bfbb2f0d7d65ebb2513","Trigonelline","[[61.3384, 61.377, 64.2555, 66.5206, 73.3076, 92.0498, 94.0656, 96.0448, 107.578, 110.053, 110.06, 138.055, 139.058], [226568.0, 147368.0, 141365.0, 128273.0, 157061.0, 860798.0, 3461520.0, 207254.0, 129705.0, 172612.0, 3000620.0, 124889000.0, 3372120.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5668444,"('nist', '1197906')",138,20172734,4,0.764999141504,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1197906,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5668444,"('nist', '1166157')",138,20172734,14,0.600105351214,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1166157,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5668444,"('nist', '1197907')",138,20172734,4,0.716419315216,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1197907,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5668444,"('nist', '1166155')",138,20172734,7,0.838106946742,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1166155,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5668444,"('nist', '1197948')",138,20172734,7,0.573610032899,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1197948,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5668444,"('mona', 'ML001001')",138,20172734,7,0.763582717266,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","ML001001","3-aminobenzoic acid","[[77.0387, 92.0495, 93.0573, 94.0651, 95.0491, 105.0447, 110.0603, 120.0444, 121.0284, 138.055], [1.418358, 1.619086, 1.879363, 13.932336, 1.137412, 1.713783, 0.421522, 4.167875, 3.00614, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","[H]OC(=O)C=1C([H])=C([H])C([H])=C(N([H])[H])C1[H]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5668444,"('nist', '1067272')",138,20172734,6,0.797019042279,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1067272,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5668444,"('nist', '1166156')",138,20172734,12,0.680875642027,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1166156,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5668444,"('nist', '1067273')",138,20172734,7,0.684045082657,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1067273,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5668444,"('mona', 'ML005201')",138,20172734,8,0.74103954454,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","ML005201","N-methylnicotinate","[[78.0342, 92.0497, 93.0572, 94.0654, 96.0446, 110.0604, 120.0447, 138.0554], [0.1559, 2.888608, 0.202429, 4.110153, 0.198353, 1.281792, 0.144976, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5668444,"('metatlas', '4b4a283ad6d049d5a6808f9cb121b242')",138,20172734,6,0.846464587066,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","metatlas","4b4a283ad6d049d5a6808f9cb121b242","TRIGONELLINE","[[59.5236, 60.6178, 61.2545, 61.462, 67.7153, 80.2872, 81.2417, 92.0504, 93.058, 94.0659, 97.6499, 98.0695, 110.061, 138.055, 139.059, 139.795], [147277.0, 184840.0, 201665.0, 624830.0, 155960.0, 185359.0, 187087.0, 722672.0, 188146.0, 3400660.0, 163089.0, 174547.0, 2526580.0, 140007000.0, 6284830.0, 175548.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5668444,"('nist', '1197946')",138,20172734,5,0.79590277603,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1197946,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5668444,"('nist', '1197905')",138,20172734,4,0.804795266399,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1197905,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",4,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5668444,"('nist', '1197909')",138,20172734,4,0.570419419761,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1197909,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5668444,"('nist', '1197904')",138,20172734,3,0.859458504532,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1197904,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5668444,"('nist', '1197908')",138,20172734,4,0.652786983906,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1197908,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5668444,"('nist', '1067271')",138,20172734,3,0.87992552495,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1067271,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5668444,"('mona', 'PR100409')",138,20172734,4,0.763931858869,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","PR100409","Trigonelline","[[78.0369, 92.0526, 94.0683, 138.0555], [7.362456, 31.121606, 31.121606, 100.0]]",4,138.05548,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7423737,"('nist', '1197947')",138,8797451,7,0.696950541358,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1197947,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7423737,"('metatlas', '7e4dfb30eb0a4a00aea050438ba8d038')",138,8797451,9,0.694478256543,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","metatlas","7e4dfb30eb0a4a00aea050438ba8d038","anthranilic acid","[[53.0397, 53.21, 54.043, 57.9026, 59.3193, 60.243, 61.4598, 65.0395, 65.6236, 67.0551, 77.0394, 78.5492, 81.0341, 82.616, 83.31, 85.6271, 93.0581, 94.0658, 95.0499, 95.0691, 105.045, 120.045, 121.029, 121.04, 138.055, 138.128, 139.059], [532838.0, 35116.5, 24670.6, 29078.4, 30640.1, 27030.2, 36864.6, 199150.0, 28943.3, 37597.9, 27497.4, 32200.8, 57304.2, 29485.6, 36463.0, 30640.6, 412518.0, 3727170.0, 217667.0, 121081.0, 51268.1, 998717.0, 36504.3, 38377.0, 19746600.0, 152583.0, 837295.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H7NO2",137.047678464,"RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7423737,"('nist', '1067274')",138,8797451,8,0.602758397601,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1067274,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7423737,"('nist', '1197945')",138,8797451,4,0.826209347517,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1197945,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7423737,"('metatlas', '690e4e3c1a724bfbb2f0d7d65ebb2513')",138,8797451,6,0.795436438602,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","metatlas","690e4e3c1a724bfbb2f0d7d65ebb2513","Trigonelline","[[61.3384, 61.377, 64.2555, 66.5206, 73.3076, 92.0498, 94.0656, 96.0448, 107.578, 110.053, 110.06, 138.055, 139.058], [226568.0, 147368.0, 141365.0, 128273.0, 157061.0, 860798.0, 3461520.0, 207254.0, 129705.0, 172612.0, 3000620.0, 124889000.0, 3372120.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7423737,"('nist', '1197906')",138,8797451,4,0.728309899431,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1197906,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7423737,"('nist', '1166157')",138,8797451,14,0.615102828863,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1166157,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7423737,"('nist', '1197907')",138,8797451,4,0.684216395671,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1197907,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7423737,"('nist', '1166155')",138,8797451,6,0.793374683576,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1166155,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7423737,"('nist', '1197948')",138,8797451,7,0.536675520948,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1197948,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7423737,"('mona', 'ML001001')",138,8797451,7,0.733834916326,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","ML001001","3-aminobenzoic acid","[[77.0387, 92.0495, 93.0573, 94.0651, 95.0491, 105.0447, 110.0603, 120.0444, 121.0284, 138.055], [1.418358, 1.619086, 1.879363, 13.932336, 1.137412, 1.713783, 0.421522, 4.167875, 3.00614, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","[H]OC(=O)C=1C([H])=C([H])C([H])=C(N([H])[H])C1[H]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7423737,"('nist', '1067272')",138,8797451,7,0.77710115331,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1067272,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7423737,"('nist', '1166156')",138,8797451,12,0.677501188164,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1166156,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7423737,"('nist', '1067273')",138,8797451,8,0.659742418059,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1067273,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7423737,"('mona', 'ML005201')",138,8797451,8,0.714554279444,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","ML005201","N-methylnicotinate","[[78.0342, 92.0497, 93.0572, 94.0654, 96.0446, 110.0604, 120.0447, 138.0554], [0.1559, 2.888608, 0.202429, 4.110153, 0.198353, 1.281792, 0.144976, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7423737,"('metatlas', '4b4a283ad6d049d5a6808f9cb121b242')",138,8797451,6,0.799507846322,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","metatlas","4b4a283ad6d049d5a6808f9cb121b242","TRIGONELLINE","[[59.5236, 60.6178, 61.2545, 61.462, 67.7153, 80.2872, 81.2417, 92.0504, 93.058, 94.0659, 97.6499, 98.0695, 110.061, 138.055, 139.059, 139.795], [147277.0, 184840.0, 201665.0, 624830.0, 155960.0, 185359.0, 187087.0, 722672.0, 188146.0, 3400660.0, 163089.0, 174547.0, 2526580.0, 140007000.0, 6284830.0, 175548.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7423737,"('nist', '1197946')",138,8797451,5,0.756648018339,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1197946,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7423737,"('nist', '1197905')",138,8797451,4,0.769433240132,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1197905,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",4,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7423737,"('nist', '1197909')",138,8797451,4,0.553097909765,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1197909,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7423737,"('nist', '1197904')",138,8797451,3,0.830082086811,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1197904,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7423737,"('nist', '1197908')",138,8797451,4,0.626877820454,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1197908,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7423737,"('nist', '1067271')",138,8797451,3,0.824472770637,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1067271,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7423737,"('mona', 'PR100409')",138,8797451,4,0.743587027427,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","PR100409","Trigonelline","[[78.0369, 92.0526, 94.0683, 138.0555], [7.362456, 31.121606, 31.121606, 100.0]]",4,138.05548,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.249799,"('nist', '1197915')",138,7496347.5,3,0.6138825842,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1197915,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.249799,"('nist', '1197914')",138,7496347.5,4,0.612742180703,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1197914,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.249799,"('nist', '1197912')",138,7496347.5,3,0.632829451232,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1197912,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.249799,"('nist', '1197910')",138,7496347.5,3,0.561013213124,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.249799,"('nist', '1197913')",138,7496347.5,4,0.601478091836,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1197913,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.249799,"('nist', '1197911')",138,7496347.5,3,0.597370311447,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1197911,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.249799,"('nist', '1197909')",138,7496347.5,3,0.514512136845,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1197909,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4255676,"('nist', '1197915')",138,5507557.5,3,0.57915612404,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1197915,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4255676,"('nist', '1197914')",138,5507557.5,4,0.574586098992,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1197914,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4255676,"('nist', '1197912')",138,5507557.5,3,0.593333568464,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1197912,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4255676,"('nist', '1197910')",138,5507557.5,3,0.50796746088,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4255676,"('nist', '1197913')",138,5507557.5,4,0.567513669914,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1197913,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4255676,"('nist', '1197911')",138,5507557.5,3,0.546856324203,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1197911,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5849825,"('nist', '1197947')",138,11614358,5,0.799157842593,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1197947,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5849825,"('metatlas', '7e4dfb30eb0a4a00aea050438ba8d038')",138,11614358,6,0.816404672566,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","metatlas","7e4dfb30eb0a4a00aea050438ba8d038","anthranilic acid","[[53.0397, 53.21, 54.043, 57.9026, 59.3193, 60.243, 61.4598, 65.0395, 65.6236, 67.0551, 77.0394, 78.5492, 81.0341, 82.616, 83.31, 85.6271, 93.0581, 94.0658, 95.0499, 95.0691, 105.045, 120.045, 121.029, 121.04, 138.055, 138.128, 139.059], [532838.0, 35116.5, 24670.6, 29078.4, 30640.1, 27030.2, 36864.6, 199150.0, 28943.3, 37597.9, 27497.4, 32200.8, 57304.2, 29485.6, 36463.0, 30640.6, 412518.0, 3727170.0, 217667.0, 121081.0, 51268.1, 998717.0, 36504.3, 38377.0, 19746600.0, 152583.0, 837295.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H7NO2",137.047678464,"RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5849825,"('nist', '1067274')",138,11614358,4,0.656752420803,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1067274,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5849825,"('nist', '1197945')",138,11614358,3,0.874655208411,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1197945,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5849825,"('metatlas', '690e4e3c1a724bfbb2f0d7d65ebb2513')",138,11614358,5,0.846028582798,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","metatlas","690e4e3c1a724bfbb2f0d7d65ebb2513","Trigonelline","[[61.3384, 61.377, 64.2555, 66.5206, 73.3076, 92.0498, 94.0656, 96.0448, 107.578, 110.053, 110.06, 138.055, 139.058], [226568.0, 147368.0, 141365.0, 128273.0, 157061.0, 860798.0, 3461520.0, 207254.0, 129705.0, 172612.0, 3000620.0, 124889000.0, 3372120.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5849825,"('nist', '1197906')",138,11614358,3,0.799711475073,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1197906,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5849825,"('nist', '1166157')",138,11614358,9,0.65402810153,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1166157,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5849825,"('nist', '1197907')",138,11614358,3,0.738754414896,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1197907,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5849825,"('nist', '1166155')",138,11614358,5,0.848485438751,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1166155,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5849825,"('nist', '1197948')",138,11614358,5,0.590757448815,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1197948,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5849825,"('mona', 'ML001001')",138,11614358,5,0.766214980903,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","mona","ML001001","3-aminobenzoic acid","[[77.0387, 92.0495, 93.0573, 94.0651, 95.0491, 105.0447, 110.0603, 120.0444, 121.0284, 138.055], [1.418358, 1.619086, 1.879363, 13.932336, 1.137412, 1.713783, 0.421522, 4.167875, 3.00614, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","[H]OC(=O)C=1C([H])=C([H])C([H])=C(N([H])[H])C1[H]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5849825,"('nist', '1067272')",138,11614358,3,0.845992174969,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1067272,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5849825,"('nist', '1166156')",138,11614358,8,0.767680458014,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1166156,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5849825,"('nist', '1067273')",138,11614358,4,0.728928452812,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1067273,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5849825,"('mona', 'ML005201')",138,11614358,6,0.852742569093,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","mona","ML005201","N-methylnicotinate","[[78.0342, 92.0497, 93.0572, 94.0654, 96.0446, 110.0604, 120.0447, 138.0554], [0.1559, 2.888608, 0.202429, 4.110153, 0.198353, 1.281792, 0.144976, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5849825,"('metatlas', '4b4a283ad6d049d5a6808f9cb121b242')",138,11614358,4,0.89039900705,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","metatlas","4b4a283ad6d049d5a6808f9cb121b242","TRIGONELLINE","[[59.5236, 60.6178, 61.2545, 61.462, 67.7153, 80.2872, 81.2417, 92.0504, 93.058, 94.0659, 97.6499, 98.0695, 110.061, 138.055, 139.059, 139.795], [147277.0, 184840.0, 201665.0, 624830.0, 155960.0, 185359.0, 187087.0, 722672.0, 188146.0, 3400660.0, 163089.0, 174547.0, 2526580.0, 140007000.0, 6284830.0, 175548.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5849825,"('nist', '1197946')",138,11614358,4,0.828459737887,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1197946,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5849825,"('nist', '1197905')",138,11614358,3,0.841771535314,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1197905,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",4,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5849825,"('nist', '1197909')",138,11614358,3,0.575799693065,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1197909,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5849825,"('nist', '1067275')",138,11614358,4,0.504875298364,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1067275,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5849825,"('nist', '1197908')",138,11614358,3,0.666776439688,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1197908,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5849825,"('mona', 'PR100409')",138,11614358,3,0.785842829822,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","mona","PR100409","Trigonelline","[[78.0369, 92.0526, 94.0683, 138.0555], [7.362456, 31.121606, 31.121606, 100.0]]",4,138.05548,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7576907,"('nist', '1197947')",138,2700076.75,5,0.735151935051,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1197947,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7576907,"('metatlas', '7e4dfb30eb0a4a00aea050438ba8d038')",138,2700076.75,6,0.736783076032,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","metatlas","7e4dfb30eb0a4a00aea050438ba8d038","anthranilic acid","[[53.0397, 53.21, 54.043, 57.9026, 59.3193, 60.243, 61.4598, 65.0395, 65.6236, 67.0551, 77.0394, 78.5492, 81.0341, 82.616, 83.31, 85.6271, 93.0581, 94.0658, 95.0499, 95.0691, 105.045, 120.045, 121.029, 121.04, 138.055, 138.128, 139.059], [532838.0, 35116.5, 24670.6, 29078.4, 30640.1, 27030.2, 36864.6, 199150.0, 28943.3, 37597.9, 27497.4, 32200.8, 57304.2, 29485.6, 36463.0, 30640.6, 412518.0, 3727170.0, 217667.0, 121081.0, 51268.1, 998717.0, 36504.3, 38377.0, 19746600.0, 152583.0, 837295.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H7NO2",137.047678464,"RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7576907,"('nist', '1067274')",138,2700076.75,4,0.645935622172,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1067274,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7576907,"('nist', '1197945')",138,2700076.75,3,0.875591367628,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1197945,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7576907,"('metatlas', '690e4e3c1a724bfbb2f0d7d65ebb2513')",138,2700076.75,5,0.772947412746,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","metatlas","690e4e3c1a724bfbb2f0d7d65ebb2513","Trigonelline","[[61.3384, 61.377, 64.2555, 66.5206, 73.3076, 92.0498, 94.0656, 96.0448, 107.578, 110.053, 110.06, 138.055, 139.058], [226568.0, 147368.0, 141365.0, 128273.0, 157061.0, 860798.0, 3461520.0, 207254.0, 129705.0, 172612.0, 3000620.0, 124889000.0, 3372120.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7576907,"('nist', '1197906')",138,2700076.75,3,0.758625448489,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1197906,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7576907,"('nist', '1166158')",138,2700076.75,9,0.540707631017,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1166158,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",26,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7576907,"('nist', '1166157')",138,2700076.75,6,0.670780162099,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1166157,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7576907,"('nist', '1197907')",138,2700076.75,3,0.746073978732,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1197907,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7576907,"('nist', '1166155')",138,2700076.75,5,0.764266275469,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1166155,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7576907,"('nist', '1197948')",138,2700076.75,5,0.562137133026,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1197948,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7576907,"('mona', 'ML001001')",138,2700076.75,6,0.728950463193,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","mona","ML001001","3-aminobenzoic acid","[[77.0387, 92.0495, 93.0573, 94.0651, 95.0491, 105.0447, 110.0603, 120.0444, 121.0284, 138.055], [1.418358, 1.619086, 1.879363, 13.932336, 1.137412, 1.713783, 0.421522, 4.167875, 3.00614, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","[H]OC(=O)C=1C([H])=C([H])C([H])=C(N([H])[H])C1[H]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7576907,"('nist', '1067272')",138,2700076.75,4,0.770807537725,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1067272,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7576907,"('nist', '1166156')",138,2700076.75,6,0.729464396241,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1166156,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7576907,"('nist', '1197910')",138,2700076.75,3,0.522427307485,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7576907,"('nist', '1067273')",138,2700076.75,4,0.712891048119,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1067273,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7576907,"('mona', 'ML005201')",138,2700076.75,5,0.753983325148,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","mona","ML005201","N-methylnicotinate","[[78.0342, 92.0497, 93.0572, 94.0654, 96.0446, 110.0604, 120.0447, 138.0554], [0.1559, 2.888608, 0.202429, 4.110153, 0.198353, 1.281792, 0.144976, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7576907,"('metatlas', '4b4a283ad6d049d5a6808f9cb121b242')",138,2700076.75,4,0.79667708162,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","metatlas","4b4a283ad6d049d5a6808f9cb121b242","TRIGONELLINE","[[59.5236, 60.6178, 61.2545, 61.462, 67.7153, 80.2872, 81.2417, 92.0504, 93.058, 94.0659, 97.6499, 98.0695, 110.061, 138.055, 139.059, 139.795], [147277.0, 184840.0, 201665.0, 624830.0, 155960.0, 185359.0, 187087.0, 722672.0, 188146.0, 3400660.0, 163089.0, 174547.0, 2526580.0, 140007000.0, 6284830.0, 175548.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7576907,"('nist', '1197946')",138,2700076.75,4,0.778381662706,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1197946,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7576907,"('nist', '1197905')",138,2700076.75,3,0.771097043626,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1197905,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",4,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7576907,"('nist', '1197909')",138,2700076.75,3,0.600431812198,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1197909,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7576907,"('nist', '1067275')",138,2700076.75,4,0.508948866189,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1067275,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7576907,"('nist', '1197908')",138,2700076.75,3,0.679028794447,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1197908,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.25162,"('nist', '1197945')",138,4043713,3,0.542010117255,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1197945,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.25162,"('nist', '1197915')",138,4043713,3,0.586399338797,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1197915,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.25162,"('metatlas', '690e4e3c1a724bfbb2f0d7d65ebb2513')",138,4043713,4,0.506672824722,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","metatlas","690e4e3c1a724bfbb2f0d7d65ebb2513","Trigonelline","[[61.3384, 61.377, 64.2555, 66.5206, 73.3076, 92.0498, 94.0656, 96.0448, 107.578, 110.053, 110.06, 138.055, 139.058], [226568.0, 147368.0, 141365.0, 128273.0, 157061.0, 860798.0, 3461520.0, 207254.0, 129705.0, 172612.0, 3000620.0, 124889000.0, 3372120.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.25162,"('nist', '1197914')",138,4043713,4,0.584572046735,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1197914,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.25162,"('nist', '1166156')",138,4043713,7,0.505495343053,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1166156,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.25162,"('nist', '1197912')",138,4043713,3,0.617587313502,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1197912,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.25162,"('nist', '1197910')",138,4043713,3,0.568790101323,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.25162,"('nist', '1197913')",138,4043713,4,0.572162701079,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1197913,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.25162,"('metatlas', '4b4a283ad6d049d5a6808f9cb121b242')",138,4043713,3,0.509014731075,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","metatlas","4b4a283ad6d049d5a6808f9cb121b242","TRIGONELLINE","[[59.5236, 60.6178, 61.2545, 61.462, 67.7153, 80.2872, 81.2417, 92.0504, 93.058, 94.0659, 97.6499, 98.0695, 110.061, 138.055, 139.059, 139.795], [147277.0, 184840.0, 201665.0, 624830.0, 155960.0, 185359.0, 187087.0, 722672.0, 188146.0, 3400660.0, 163089.0, 174547.0, 2526580.0, 140007000.0, 6284830.0, 175548.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.25162,"('nist', '1197911')",138,4043713,3,0.602543444423,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1197911,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.25162,"('nist', '1197909')",138,4043713,3,0.528580583712,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1197909,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.25162,"('nist', '1197908')",138,4043713,3,0.503945039174,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1197908,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6155828,"('nist', '1197947')",138,5057910.5,5,0.612802531909,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1197947,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6155828,"('metatlas', '7e4dfb30eb0a4a00aea050438ba8d038')",138,5057910.5,6,0.584818283424,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","metatlas","7e4dfb30eb0a4a00aea050438ba8d038","anthranilic acid","[[53.0397, 53.21, 54.043, 57.9026, 59.3193, 60.243, 61.4598, 65.0395, 65.6236, 67.0551, 77.0394, 78.5492, 81.0341, 82.616, 83.31, 85.6271, 93.0581, 94.0658, 95.0499, 95.0691, 105.045, 120.045, 121.029, 121.04, 138.055, 138.128, 139.059], [532838.0, 35116.5, 24670.6, 29078.4, 30640.1, 27030.2, 36864.6, 199150.0, 28943.3, 37597.9, 27497.4, 32200.8, 57304.2, 29485.6, 36463.0, 30640.6, 412518.0, 3727170.0, 217667.0, 121081.0, 51268.1, 998717.0, 36504.3, 38377.0, 19746600.0, 152583.0, 837295.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H7NO2",137.047678464,"RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6155828,"('nist', '1067274')",138,5057910.5,5,0.50497322216,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1067274,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6155828,"('nist', '1197945')",138,5057910.5,3,0.591287483265,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1197945,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6155828,"('metatlas', '690e4e3c1a724bfbb2f0d7d65ebb2513')",138,5057910.5,5,0.61923111383,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","metatlas","690e4e3c1a724bfbb2f0d7d65ebb2513","Trigonelline","[[61.3384, 61.377, 64.2555, 66.5206, 73.3076, 92.0498, 94.0656, 96.0448, 107.578, 110.053, 110.06, 138.055, 139.058], [226568.0, 147368.0, 141365.0, 128273.0, 157061.0, 860798.0, 3461520.0, 207254.0, 129705.0, 172612.0, 3000620.0, 124889000.0, 3372120.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6155828,"('nist', '1197906')",138,5057910.5,4,0.573981688633,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1197906,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6155828,"('nist', '1197907')",138,5057910.5,4,0.548459382237,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1197907,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6155828,"('nist', '1166155')",138,5057910.5,5,0.53442287808,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1166155,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6155828,"('mona', 'ML001001')",138,5057910.5,6,0.576028593869,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","mona","ML001001","3-aminobenzoic acid","[[77.0387, 92.0495, 93.0573, 94.0651, 95.0491, 105.0447, 110.0603, 120.0444, 121.0284, 138.055], [1.418358, 1.619086, 1.879363, 13.932336, 1.137412, 1.713783, 0.421522, 4.167875, 3.00614, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","[H]OC(=O)C=1C([H])=C([H])C([H])=C(N([H])[H])C1[H]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6155828,"('nist', '1067272')",138,5057910.5,5,0.57330395472,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1067272,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6155828,"('nist', '1166156')",138,5057910.5,7,0.506741265671,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1166156,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6155828,"('nist', '1067273')",138,5057910.5,5,0.547286104662,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1067273,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6155828,"('mona', 'ML005201')",138,5057910.5,5,0.545191704635,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","mona","ML005201","N-methylnicotinate","[[78.0342, 92.0497, 93.0572, 94.0654, 96.0446, 110.0604, 120.0447, 138.0554], [0.1559, 2.888608, 0.202429, 4.110153, 0.198353, 1.281792, 0.144976, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6155828,"('metatlas', '4b4a283ad6d049d5a6808f9cb121b242')",138,5057910.5,4,0.584818179377,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","metatlas","4b4a283ad6d049d5a6808f9cb121b242","TRIGONELLINE","[[59.5236, 60.6178, 61.2545, 61.462, 67.7153, 80.2872, 81.2417, 92.0504, 93.058, 94.0659, 97.6499, 98.0695, 110.061, 138.055, 139.059, 139.795], [147277.0, 184840.0, 201665.0, 624830.0, 155960.0, 185359.0, 187087.0, 722672.0, 188146.0, 3400660.0, 163089.0, 174547.0, 2526580.0, 140007000.0, 6284830.0, 175548.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6155828,"('nist', '1197946')",138,5057910.5,4,0.567338885281,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1197946,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6155828,"('nist', '1197905')",138,5057910.5,4,0.616565887809,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1197905,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",4,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6155828,"('nist', '1197904')",138,5057910.5,3,0.636310210916,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1197904,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6155828,"('nist', '1197908')",138,5057910.5,4,0.523969960882,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1197908,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4248855,"('nist', '1197915')",138,9127949,3,0.589397433984,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1197915,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4248855,"('nist', '1197914')",138,9127949,4,0.584081370654,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1197914,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4248855,"('nist', '1197912')",138,9127949,3,0.629520594487,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1197912,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4248855,"('nist', '1197910')",138,9127949,3,0.544657014127,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4248855,"('nist', '1197913')",138,9127949,4,0.567612991335,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1197913,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.4248855,"('nist', '1197911')",138,9127949,3,0.585305065852,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1197911,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.6371438,"('nist', '1197914')",138,6445548,3,0.543408296663,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1197914,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.6371438,"('nist', '1197912')",138,6445548,3,0.554137069932,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1197912,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.6371438,"('nist', '1197910')",138,6445548,3,0.507519072622,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.6371438,"('nist', '1197913')",138,6445548,3,0.524855429208,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1197913,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.6371438,"('nist', '1197911')",138,6445548,3,0.540408676677,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1197911,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5406264,"('nist', '1197947')",138,15841163,6,0.854200920824,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1197947,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5406264,"('metatlas', '7e4dfb30eb0a4a00aea050438ba8d038')",138,15841163,8,0.762382261012,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","metatlas","7e4dfb30eb0a4a00aea050438ba8d038","anthranilic acid","[[53.0397, 53.21, 54.043, 57.9026, 59.3193, 60.243, 61.4598, 65.0395, 65.6236, 67.0551, 77.0394, 78.5492, 81.0341, 82.616, 83.31, 85.6271, 93.0581, 94.0658, 95.0499, 95.0691, 105.045, 120.045, 121.029, 121.04, 138.055, 138.128, 139.059], [532838.0, 35116.5, 24670.6, 29078.4, 30640.1, 27030.2, 36864.6, 199150.0, 28943.3, 37597.9, 27497.4, 32200.8, 57304.2, 29485.6, 36463.0, 30640.6, 412518.0, 3727170.0, 217667.0, 121081.0, 51268.1, 998717.0, 36504.3, 38377.0, 19746600.0, 152583.0, 837295.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H7NO2",137.047678464,"RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5406264,"('nist', '1067274')",138,15841163,7,0.630708160743,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1067274,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5406264,"('nist', '1197945')",138,15841163,3,0.899849635219,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1197945,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5406264,"('metatlas', '690e4e3c1a724bfbb2f0d7d65ebb2513')",138,15841163,6,0.838263690721,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","metatlas","690e4e3c1a724bfbb2f0d7d65ebb2513","Trigonelline","[[61.3384, 61.377, 64.2555, 66.5206, 73.3076, 92.0498, 94.0656, 96.0448, 107.578, 110.053, 110.06, 138.055, 139.058], [226568.0, 147368.0, 141365.0, 128273.0, 157061.0, 860798.0, 3461520.0, 207254.0, 129705.0, 172612.0, 3000620.0, 124889000.0, 3372120.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5406264,"('nist', '1197906')",138,15841163,4,0.843027021807,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1197906,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5406264,"('nist', '1166157')",138,15841163,12,0.647380223343,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1166157,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5406264,"('nist', '1197907')",138,15841163,4,0.807316481859,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1197907,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5406264,"('nist', '1166155')",138,15841163,6,0.785666305729,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1166155,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5406264,"('nist', '1197948')",138,15841163,6,0.655526492082,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1197948,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5406264,"('mona', 'ML001001')",138,15841163,7,0.7604286473,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","ML001001","3-aminobenzoic acid","[[77.0387, 92.0495, 93.0573, 94.0651, 95.0491, 105.0447, 110.0603, 120.0444, 121.0284, 138.055], [1.418358, 1.619086, 1.879363, 13.932336, 1.137412, 1.713783, 0.421522, 4.167875, 3.00614, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","[H]OC(=O)C=1C([H])=C([H])C([H])=C(N([H])[H])C1[H]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5406264,"('nist', '1067272')",138,15841163,6,0.772136867246,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1067272,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5406264,"('nist', '1166156')",138,15841163,10,0.719036577452,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1166156,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5406264,"('nist', '1197910')",138,15841163,4,0.591708893654,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5406264,"('nist', '1067273')",138,15841163,7,0.691033214571,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1067273,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5406264,"('mona', 'ML005201')",138,15841163,7,0.761889992413,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","ML005201","N-methylnicotinate","[[78.0342, 92.0497, 93.0572, 94.0654, 96.0446, 110.0604, 120.0447, 138.0554], [0.1559, 2.888608, 0.202429, 4.110153, 0.198353, 1.281792, 0.144976, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5406264,"('metatlas', '4b4a283ad6d049d5a6808f9cb121b242')",138,15841163,5,0.890604608176,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","metatlas","4b4a283ad6d049d5a6808f9cb121b242","TRIGONELLINE","[[59.5236, 60.6178, 61.2545, 61.462, 67.7153, 80.2872, 81.2417, 92.0504, 93.058, 94.0659, 97.6499, 98.0695, 110.061, 138.055, 139.059, 139.795], [147277.0, 184840.0, 201665.0, 624830.0, 155960.0, 185359.0, 187087.0, 722672.0, 188146.0, 3400660.0, 163089.0, 174547.0, 2526580.0, 140007000.0, 6284830.0, 175548.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5406264,"('nist', '1197946')",138,15841163,4,0.888378849855,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1197946,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5406264,"('nist', '1197905')",138,15841163,4,0.885465623084,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1197905,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",4,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5406264,"('nist', '1197909')",138,15841163,4,0.689619707832,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1197909,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5406264,"('nist', '1197904')",138,15841163,3,0.934245407982,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1197904,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5406264,"('nist', '1197908')",138,15841163,4,0.76218849559,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1197908,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5406264,"('nist', '1067271')",138,15841163,3,0.877232019565,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1067271,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5406264,"('mona', 'PR100409')",138,15841163,4,0.779794404524,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","PR100409","Trigonelline","[[78.0369, 92.0526, 94.0683, 138.0555], [7.362456, 31.121606, 31.121606, 100.0]]",4,138.05548,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7188719,"('nist', '1197947')",138,14439585,5,0.738088970687,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1197947,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7188719,"('metatlas', '7e4dfb30eb0a4a00aea050438ba8d038')",138,14439585,6,0.750265529357,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","metatlas","7e4dfb30eb0a4a00aea050438ba8d038","anthranilic acid","[[53.0397, 53.21, 54.043, 57.9026, 59.3193, 60.243, 61.4598, 65.0395, 65.6236, 67.0551, 77.0394, 78.5492, 81.0341, 82.616, 83.31, 85.6271, 93.0581, 94.0658, 95.0499, 95.0691, 105.045, 120.045, 121.029, 121.04, 138.055, 138.128, 139.059], [532838.0, 35116.5, 24670.6, 29078.4, 30640.1, 27030.2, 36864.6, 199150.0, 28943.3, 37597.9, 27497.4, 32200.8, 57304.2, 29485.6, 36463.0, 30640.6, 412518.0, 3727170.0, 217667.0, 121081.0, 51268.1, 998717.0, 36504.3, 38377.0, 19746600.0, 152583.0, 837295.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H7NO2",137.047678464,"RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7188719,"('nist', '1067274')",138,14439585,4,0.644388001414,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1067274,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7188719,"('nist', '1197945')",138,14439585,3,0.933951911299,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1197945,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7188719,"('metatlas', '690e4e3c1a724bfbb2f0d7d65ebb2513')",138,14439585,5,0.794446580668,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","metatlas","690e4e3c1a724bfbb2f0d7d65ebb2513","Trigonelline","[[61.3384, 61.377, 64.2555, 66.5206, 73.3076, 92.0498, 94.0656, 96.0448, 107.578, 110.053, 110.06, 138.055, 139.058], [226568.0, 147368.0, 141365.0, 128273.0, 157061.0, 860798.0, 3461520.0, 207254.0, 129705.0, 172612.0, 3000620.0, 124889000.0, 3372120.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7188719,"('nist', '1197906')",138,14439585,3,0.809839047341,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1197906,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7188719,"('nist', '1166157')",138,14439585,9,0.594545670002,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1166157,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7188719,"('nist', '1197907')",138,14439585,3,0.738826158818,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1197907,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7188719,"('nist', '1166155')",138,14439585,5,0.751621636814,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1166155,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7188719,"('nist', '1197948')",138,14439585,5,0.558540611411,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1197948,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7188719,"('mona', 'ML001001')",138,14439585,6,0.732799330695,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","ML001001","3-aminobenzoic acid","[[77.0387, 92.0495, 93.0573, 94.0651, 95.0491, 105.0447, 110.0603, 120.0444, 121.0284, 138.055], [1.418358, 1.619086, 1.879363, 13.932336, 1.137412, 1.713783, 0.421522, 4.167875, 3.00614, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","[H]OC(=O)C=1C([H])=C([H])C([H])=C(N([H])[H])C1[H]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7188719,"('nist', '1067272')",138,14439585,4,0.836498728216,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1067272,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7188719,"('nist', '1166156')",138,14439585,7,0.667191703955,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1166156,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7188719,"('nist', '1197910')",138,14439585,3,0.511119214297,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7188719,"('nist', '1067273')",138,14439585,4,0.715404025539,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1067273,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7188719,"('mona', 'ML005201')",138,14439585,6,0.719082380602,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","ML005201","N-methylnicotinate","[[78.0342, 92.0497, 93.0572, 94.0654, 96.0446, 110.0604, 120.0447, 138.0554], [0.1559, 2.888608, 0.202429, 4.110153, 0.198353, 1.281792, 0.144976, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7188719,"('metatlas', '4b4a283ad6d049d5a6808f9cb121b242')",138,14439585,4,0.846247580379,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","metatlas","4b4a283ad6d049d5a6808f9cb121b242","TRIGONELLINE","[[59.5236, 60.6178, 61.2545, 61.462, 67.7153, 80.2872, 81.2417, 92.0504, 93.058, 94.0659, 97.6499, 98.0695, 110.061, 138.055, 139.059, 139.795], [147277.0, 184840.0, 201665.0, 624830.0, 155960.0, 185359.0, 187087.0, 722672.0, 188146.0, 3400660.0, 163089.0, 174547.0, 2526580.0, 140007000.0, 6284830.0, 175548.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7188719,"('nist', '1197946')",138,14439585,4,0.821806978468,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1197946,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7188719,"('nist', '1197905')",138,14439585,3,0.801006601751,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1197905,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",4,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7188719,"('nist', '1197909')",138,14439585,3,0.592589125045,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1197909,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7188719,"('nist', '1197908')",138,14439585,3,0.671554188594,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1197908,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.7188719,"('mona', 'PR100409')",138,14439585,3,0.72742311619,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","PR100409","Trigonelline","[[78.0369, 92.0526, 94.0683, 138.0555], [7.362456, 31.121606, 31.121606, 100.0]]",4,138.05548,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2038789,"('nist', '1197947')",138,9644209,4,0.534874985825,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1197947,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2038789,"('metatlas', '7e4dfb30eb0a4a00aea050438ba8d038')",138,9644209,7,0.51588672786,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","metatlas","7e4dfb30eb0a4a00aea050438ba8d038","anthranilic acid","[[53.0397, 53.21, 54.043, 57.9026, 59.3193, 60.243, 61.4598, 65.0395, 65.6236, 67.0551, 77.0394, 78.5492, 81.0341, 82.616, 83.31, 85.6271, 93.0581, 94.0658, 95.0499, 95.0691, 105.045, 120.045, 121.029, 121.04, 138.055, 138.128, 139.059], [532838.0, 35116.5, 24670.6, 29078.4, 30640.1, 27030.2, 36864.6, 199150.0, 28943.3, 37597.9, 27497.4, 32200.8, 57304.2, 29485.6, 36463.0, 30640.6, 412518.0, 3727170.0, 217667.0, 121081.0, 51268.1, 998717.0, 36504.3, 38377.0, 19746600.0, 152583.0, 837295.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H7NO2",137.047678464,"RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2038789,"('nist', '1197945')",138,9644209,4,0.572710552918,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1197945,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2038789,"('nist', '1197915')",138,9644209,3,0.608515367898,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1197915,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2038789,"('metatlas', '690e4e3c1a724bfbb2f0d7d65ebb2513')",138,9644209,4,0.5572328195189999,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","metatlas","690e4e3c1a724bfbb2f0d7d65ebb2513","Trigonelline","[[61.3384, 61.377, 64.2555, 66.5206, 73.3076, 92.0498, 94.0656, 96.0448, 107.578, 110.053, 110.06, 138.055, 139.058], [226568.0, 147368.0, 141365.0, 128273.0, 157061.0, 860798.0, 3461520.0, 207254.0, 129705.0, 172612.0, 3000620.0, 124889000.0, 3372120.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2038789,"('nist', '1197906')",138,9644209,3,0.532350993742,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1197906,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2038789,"('nist', '1166157')",138,9644209,9,0.512667944182,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1166157,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2038789,"('nist', '1197907')",138,9644209,3,0.546671400635,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1197907,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2038789,"('nist', '1166155')",138,9644209,4,0.502631890217,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1166155,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2038789,"('mona', 'ML001001')",138,9644209,5,0.519828718521,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","ML001001","3-aminobenzoic acid","[[77.0387, 92.0495, 93.0573, 94.0651, 95.0491, 105.0447, 110.0603, 120.0444, 121.0284, 138.055], [1.418358, 1.619086, 1.879363, 13.932336, 1.137412, 1.713783, 0.421522, 4.167875, 3.00614, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","[H]OC(=O)C=1C([H])=C([H])C([H])=C(N([H])[H])C1[H]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2038789,"('nist', '1197914')",138,9644209,4,0.61567108535,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1197914,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2038789,"('nist', '1067272')",138,9644209,4,0.502641275321,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1067272,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2038789,"('nist', '1166156')",138,9644209,8,0.552115635444,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1166156,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2038789,"('nist', '1197912')",138,9644209,3,0.653196361874,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1197912,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2038789,"('nist', '1197910')",138,9644209,3,0.618028313384,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2038789,"('nist', '1197913')",138,9644209,4,0.602653321394,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1197913,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2038789,"('mona', 'ML005201')",138,9644209,5,0.527346655678,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","mona","ML005201","N-methylnicotinate","[[78.0342, 92.0497, 93.0572, 94.0654, 96.0446, 110.0604, 120.0447, 138.0554], [0.1559, 2.888608, 0.202429, 4.110153, 0.198353, 1.281792, 0.144976, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2038789,"('metatlas', '4b4a283ad6d049d5a6808f9cb121b242')",138,9644209,3,0.558323124715,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","metatlas","4b4a283ad6d049d5a6808f9cb121b242","TRIGONELLINE","[[59.5236, 60.6178, 61.2545, 61.462, 67.7153, 80.2872, 81.2417, 92.0504, 93.058, 94.0659, 97.6499, 98.0695, 110.061, 138.055, 139.059, 139.795], [147277.0, 184840.0, 201665.0, 624830.0, 155960.0, 185359.0, 187087.0, 722672.0, 188146.0, 3400660.0, 163089.0, 174547.0, 2526580.0, 140007000.0, 6284830.0, 175548.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2038789,"('nist', '1197911')",138,9644209,3,0.646664474364,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1197911,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2038789,"('nist', '1197946')",138,9644209,4,0.536096653719,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1197946,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2038789,"('nist', '1197905')",138,9644209,3,0.515243462871,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1197905,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",4,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2038789,"('nist', '1197909')",138,9644209,3,0.580852238491,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1197909,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[3.2038789,"('nist', '1197908')",138,9644209,3,0.558666464741,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1197908,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6017575,"('nist', '1197947')",138,10119161,7,0.719421857931,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1197947,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6017575,"('metatlas', '7e4dfb30eb0a4a00aea050438ba8d038')",138,10119161,8,0.702875716268,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","metatlas","7e4dfb30eb0a4a00aea050438ba8d038","anthranilic acid","[[53.0397, 53.21, 54.043, 57.9026, 59.3193, 60.243, 61.4598, 65.0395, 65.6236, 67.0551, 77.0394, 78.5492, 81.0341, 82.616, 83.31, 85.6271, 93.0581, 94.0658, 95.0499, 95.0691, 105.045, 120.045, 121.029, 121.04, 138.055, 138.128, 139.059], [532838.0, 35116.5, 24670.6, 29078.4, 30640.1, 27030.2, 36864.6, 199150.0, 28943.3, 37597.9, 27497.4, 32200.8, 57304.2, 29485.6, 36463.0, 30640.6, 412518.0, 3727170.0, 217667.0, 121081.0, 51268.1, 998717.0, 36504.3, 38377.0, 19746600.0, 152583.0, 837295.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H7NO2",137.047678464,"RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6017575,"('nist', '1067274')",138,10119161,7,0.648740075724,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1067274,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6017575,"('nist', '1197945')",138,10119161,4,0.85699213991,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1197945,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6017575,"('metatlas', '690e4e3c1a724bfbb2f0d7d65ebb2513')",138,10119161,6,0.781414095232,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","metatlas","690e4e3c1a724bfbb2f0d7d65ebb2513","Trigonelline","[[61.3384, 61.377, 64.2555, 66.5206, 73.3076, 92.0498, 94.0656, 96.0448, 107.578, 110.053, 110.06, 138.055, 139.058], [226568.0, 147368.0, 141365.0, 128273.0, 157061.0, 860798.0, 3461520.0, 207254.0, 129705.0, 172612.0, 3000620.0, 124889000.0, 3372120.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6017575,"('nist', '1197906')",138,10119161,4,0.765726712589,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1197906,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6017575,"('nist', '1166157')",138,10119161,12,0.575315286214,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1166157,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6017575,"('nist', '1197907')",138,10119161,4,0.727702107857,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1197907,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6017575,"('nist', '1166155')",138,10119161,6,0.770018243396,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1166155,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6017575,"('nist', '1197948')",138,10119161,7,0.552388913869,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1197948,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6017575,"('mona', 'ML001001')",138,10119161,7,0.77085589022,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","ML001001","3-aminobenzoic acid","[[77.0387, 92.0495, 93.0573, 94.0651, 95.0491, 105.0447, 110.0603, 120.0444, 121.0284, 138.055], [1.418358, 1.619086, 1.879363, 13.932336, 1.137412, 1.713783, 0.421522, 4.167875, 3.00614, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","[H]OC(=O)C=1C([H])=C([H])C([H])=C(N([H])[H])C1[H]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6017575,"('nist', '1067272')",138,10119161,7,0.803617805613,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1067272,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6017575,"('nist', '1166156')",138,10119161,11,0.640972323481,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1166156,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6017575,"('nist', '1197910')",138,10119161,4,0.522023952926,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6017575,"('nist', '1067273')",138,10119161,7,0.706175640011,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1067273,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6017575,"('mona', 'ML005201')",138,10119161,8,0.690494848231,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","ML005201","N-methylnicotinate","[[78.0342, 92.0497, 93.0572, 94.0654, 96.0446, 110.0604, 120.0447, 138.0554], [0.1559, 2.888608, 0.202429, 4.110153, 0.198353, 1.281792, 0.144976, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6017575,"('metatlas', '4b4a283ad6d049d5a6808f9cb121b242')",138,10119161,6,0.824281565434,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","metatlas","4b4a283ad6d049d5a6808f9cb121b242","TRIGONELLINE","[[59.5236, 60.6178, 61.2545, 61.462, 67.7153, 80.2872, 81.2417, 92.0504, 93.058, 94.0659, 97.6499, 98.0695, 110.061, 138.055, 139.059, 139.795], [147277.0, 184840.0, 201665.0, 624830.0, 155960.0, 185359.0, 187087.0, 722672.0, 188146.0, 3400660.0, 163089.0, 174547.0, 2526580.0, 140007000.0, 6284830.0, 175548.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6017575,"('nist', '1197946')",138,10119161,5,0.815316313989,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1197946,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6017575,"('nist', '1197905')",138,10119161,4,0.795666396049,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1197905,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",4,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6017575,"('nist', '1197909')",138,10119161,4,0.613538031477,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1197909,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6017575,"('nist', '1067275')",138,10119161,7,0.525584756878,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1067275,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6017575,"('nist', '1197904')",138,10119161,3,0.901063836535,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1197904,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6017575,"('nist', '1197908')",138,10119161,4,0.676924459578,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1197908,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6017575,"('nist', '1067271')",138,10119161,3,0.852170330809,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1067271,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.6017575,"('mona', 'PR100409')",138,10119161,4,0.746425492016,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","PR100409","Trigonelline","[[78.0369, 92.0526, 94.0683, 138.0555], [7.362456, 31.121606, 31.121606, 100.0]]",4,138.05548,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5699978,"('nist', '1197947')",138,10434365,7,0.766864728126,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1197947,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5699978,"('metatlas', '7e4dfb30eb0a4a00aea050438ba8d038')",138,10434365,10,0.720037955437,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","metatlas","7e4dfb30eb0a4a00aea050438ba8d038","anthranilic acid","[[53.0397, 53.21, 54.043, 57.9026, 59.3193, 60.243, 61.4598, 65.0395, 65.6236, 67.0551, 77.0394, 78.5492, 81.0341, 82.616, 83.31, 85.6271, 93.0581, 94.0658, 95.0499, 95.0691, 105.045, 120.045, 121.029, 121.04, 138.055, 138.128, 139.059], [532838.0, 35116.5, 24670.6, 29078.4, 30640.1, 27030.2, 36864.6, 199150.0, 28943.3, 37597.9, 27497.4, 32200.8, 57304.2, 29485.6, 36463.0, 30640.6, 412518.0, 3727170.0, 217667.0, 121081.0, 51268.1, 998717.0, 36504.3, 38377.0, 19746600.0, 152583.0, 837295.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H7NO2",137.047678464,"RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5699978,"('nist', '1067274')",138,10434365,7,0.647796067697,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1067274,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5699978,"('nist', '1197945')",138,10434365,4,0.788100935399,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1197945,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5699978,"('metatlas', '690e4e3c1a724bfbb2f0d7d65ebb2513')",138,10434365,6,0.745903352157,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","metatlas","690e4e3c1a724bfbb2f0d7d65ebb2513","Trigonelline","[[61.3384, 61.377, 64.2555, 66.5206, 73.3076, 92.0498, 94.0656, 96.0448, 107.578, 110.053, 110.06, 138.055, 139.058], [226568.0, 147368.0, 141365.0, 128273.0, 157061.0, 860798.0, 3461520.0, 207254.0, 129705.0, 172612.0, 3000620.0, 124889000.0, 3372120.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5699978,"('nist', '1197906')",138,10434365,4,0.89339642954,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1197906,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5699978,"('nist', '1166158')",138,10434365,20,0.516112183011,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1166158,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",26,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5699978,"('nist', '1166157')",138,10434365,15,0.596565738015,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1166157,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5699978,"('nist', '1197907')",138,10434365,4,0.918710732257,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1197907,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5699978,"('nist', '1166155')",138,10434365,7,0.754151736955,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1166155,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5699978,"('nist', '1197948')",138,10434365,7,0.677950527089,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1197948,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5699978,"('mona', 'ML001001')",138,10434365,8,0.737522661765,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","mona","ML001001","3-aminobenzoic acid","[[77.0387, 92.0495, 93.0573, 94.0651, 95.0491, 105.0447, 110.0603, 120.0444, 121.0284, 138.055], [1.418358, 1.619086, 1.879363, 13.932336, 1.137412, 1.713783, 0.421522, 4.167875, 3.00614, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","[H]OC(=O)C=1C([H])=C([H])C([H])=C(N([H])[H])C1[H]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5699978,"('nist', '1067272')",138,10434365,7,0.756558060524,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1067272,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5699978,"('nist', '1166156')",138,10434365,13,0.643453684586,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1166156,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5699978,"('nist', '1197912')",138,10434365,4,0.57208339955,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1197912,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5699978,"('nist', '1197910')",138,10434365,4,0.716653879776,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5699978,"('nist', '1067273')",138,10434365,7,0.691590776346,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1067273,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5699978,"('mona', 'ML005201')",138,10434365,8,0.693592900026,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","mona","ML005201","N-methylnicotinate","[[78.0342, 92.0497, 93.0572, 94.0654, 96.0446, 110.0604, 120.0447, 138.0554], [0.1559, 2.888608, 0.202429, 4.110153, 0.198353, 1.281792, 0.144976, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5699978,"('metatlas', '4b4a283ad6d049d5a6808f9cb121b242')",138,10434365,6,0.758511252453,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","metatlas","4b4a283ad6d049d5a6808f9cb121b242","TRIGONELLINE","[[59.5236, 60.6178, 61.2545, 61.462, 67.7153, 80.2872, 81.2417, 92.0504, 93.058, 94.0659, 97.6499, 98.0695, 110.061, 138.055, 139.059, 139.795], [147277.0, 184840.0, 201665.0, 624830.0, 155960.0, 185359.0, 187087.0, 722672.0, 188146.0, 3400660.0, 163089.0, 174547.0, 2526580.0, 140007000.0, 6284830.0, 175548.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5699978,"('nist', '1197911')",138,10434365,4,0.630146295718,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1197911,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5699978,"('nist', '1197946')",138,10434365,5,0.800854889657,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1197946,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5699978,"('nist', '1197905')",138,10434365,4,0.849092547996,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1197905,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",4,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5699978,"('nist', '1197909')",138,10434365,4,0.796802170672,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1197909,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5699978,"('nist', '1067275')",138,10434365,7,0.525150788093,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1067275,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5699978,"('nist', '1197904')",138,10434365,3,0.823607420714,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1197904,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5699978,"('nist', '1197908')",138,10434365,4,0.866415545473,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1197908,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5699978,"('nist', '1067271')",138,10434365,3,0.798055484,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1067271,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.5699978,"('mona', 'PR100409')",138,10434365,4,0.743136431406,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","mona","PR100409","Trigonelline","[[78.0369, 92.0526, 94.0683, 138.0555], [7.362456, 31.121606, 31.121606, 100.0]]",4,138.05548,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.8444545,"('nist', '1197947')",138,6297537,7,0.561207110996,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1197947,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.8444545,"('nist', '1197945')",138,6297537,5,0.55793172436,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1197945,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.8444545,"('nist', '1197915')",138,6297537,4,0.595620503585,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1197915,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.8444545,"('metatlas', '690e4e3c1a724bfbb2f0d7d65ebb2513')",138,6297537,6,0.586032878061,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","metatlas","690e4e3c1a724bfbb2f0d7d65ebb2513","Trigonelline","[[61.3384, 61.377, 64.2555, 66.5206, 73.3076, 92.0498, 94.0656, 96.0448, 107.578, 110.053, 110.06, 138.055, 139.058], [226568.0, 147368.0, 141365.0, 128273.0, 157061.0, 860798.0, 3461520.0, 207254.0, 129705.0, 172612.0, 3000620.0, 124889000.0, 3372120.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.8444545,"('nist', '1197906')",138,6297537,4,0.616737816787,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1197906,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.8444545,"('nist', '1166157')",138,6297537,13,0.519402429917,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1166157,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.8444545,"('nist', '1197907')",138,6297537,4,0.601031164624,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1197907,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.8444545,"('nist', '1166155')",138,6297537,6,0.52220742542,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1166155,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.8444545,"('mona', 'ML001001')",138,6297537,8,0.532750909369,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","mona","ML001001","3-aminobenzoic acid","[[77.0387, 92.0495, 93.0573, 94.0651, 95.0491, 105.0447, 110.0603, 120.0444, 121.0284, 138.055], [1.418358, 1.619086, 1.879363, 13.932336, 1.137412, 1.713783, 0.421522, 4.167875, 3.00614, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","[H]OC(=O)C=1C([H])=C([H])C([H])=C(N([H])[H])C1[H]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.8444545,"('nist', '1197914')",138,6297537,5,0.616746078481,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1197914,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.8444545,"('nist', '1067272')",138,6297537,7,0.563878474944,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1067272,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.8444545,"('nist', '1166156')",138,6297537,11,0.511974427772,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1166156,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.8444545,"('nist', '1197912')",138,6297537,4,0.631778752198,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1197912,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.8444545,"('nist', '1197910')",138,6297537,4,0.623149366708,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.8444545,"('nist', '1067273')",138,6297537,7,0.528380082001,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1067273,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.8444545,"('nist', '1197913')",138,6297537,5,0.588459639457,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1197913,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.8444545,"('metatlas', '4b4a283ad6d049d5a6808f9cb121b242')",138,6297537,6,0.576201706469,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","metatlas","4b4a283ad6d049d5a6808f9cb121b242","TRIGONELLINE","[[59.5236, 60.6178, 61.2545, 61.462, 67.7153, 80.2872, 81.2417, 92.0504, 93.058, 94.0659, 97.6499, 98.0695, 110.061, 138.055, 139.059, 139.795], [147277.0, 184840.0, 201665.0, 624830.0, 155960.0, 185359.0, 187087.0, 722672.0, 188146.0, 3400660.0, 163089.0, 174547.0, 2526580.0, 140007000.0, 6284830.0, 175548.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.8444545,"('nist', '1197911')",138,6297537,4,0.621051314471,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1197911,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.8444545,"('nist', '1197946')",138,6297537,5,0.559124900199,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1197946,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.8444545,"('nist', '1197905')",138,6297537,4,0.582793252097,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1197905,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",4,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.8444545,"('nist', '1197909')",138,6297537,4,0.608846211177,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1197909,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.8444545,"('nist', '1197904')",138,6297537,3,0.569705284508,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1197904,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.8444545,"('nist', '1197908')",138,6297537,4,0.600541038289,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1197908,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.8444545,"('nist', '1067271')",138,6297537,3,0.544960262883,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1067271,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[2.8444545,"('mona', 'PR100409')",138,6297537,4,0.500232790452,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","mona","PR100409","Trigonelline","[[78.0369, 92.0526, 94.0683, 138.0555], [7.362456, 31.121606, 31.121606, 100.0]]",4,138.05548,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.1126758,"('nist', '1197947')",138,1501978.75,6,0.575883486256,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197947,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.1126758,"('metatlas', '7e4dfb30eb0a4a00aea050438ba8d038')",138,1501978.75,9,0.520717330153,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","metatlas","7e4dfb30eb0a4a00aea050438ba8d038","anthranilic acid","[[53.0397, 53.21, 54.043, 57.9026, 59.3193, 60.243, 61.4598, 65.0395, 65.6236, 67.0551, 77.0394, 78.5492, 81.0341, 82.616, 83.31, 85.6271, 93.0581, 94.0658, 95.0499, 95.0691, 105.045, 120.045, 121.029, 121.04, 138.055, 138.128, 139.059], [532838.0, 35116.5, 24670.6, 29078.4, 30640.1, 27030.2, 36864.6, 199150.0, 28943.3, 37597.9, 27497.4, 32200.8, 57304.2, 29485.6, 36463.0, 30640.6, 412518.0, 3727170.0, 217667.0, 121081.0, 51268.1, 998717.0, 36504.3, 38377.0, 19746600.0, 152583.0, 837295.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H7NO2",137.047678464,"RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.1126758,"('nist', '1197945')",138,1501978.75,4,0.563085738283,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197945,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.1126758,"('nist', '1197915')",138,1501978.75,4,0.501024378758,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197915,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.1126758,"('metatlas', '690e4e3c1a724bfbb2f0d7d65ebb2513')",138,1501978.75,5,0.572079810809,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","metatlas","690e4e3c1a724bfbb2f0d7d65ebb2513","Trigonelline","[[61.3384, 61.377, 64.2555, 66.5206, 73.3076, 92.0498, 94.0656, 96.0448, 107.578, 110.053, 110.06, 138.055, 139.058], [226568.0, 147368.0, 141365.0, 128273.0, 157061.0, 860798.0, 3461520.0, 207254.0, 129705.0, 172612.0, 3000620.0, 124889000.0, 3372120.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.1126758,"('nist', '1197906')",138,1501978.75,4,0.615994702825,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197906,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.1126758,"('nist', '1166157')",138,1501978.75,10,0.558254082622,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1166157,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.1126758,"('nist', '1197907')",138,1501978.75,4,0.610808511612,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197907,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.1126758,"('nist', '1166155')",138,1501978.75,6,0.577654082383,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1166155,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.1126758,"('nist', '1197948')",138,1501978.75,6,0.511989327854,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197948,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.1126758,"('mona', 'ML001001')",138,1501978.75,7,0.550632895004,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","mona","ML001001","3-aminobenzoic acid","[[77.0387, 92.0495, 93.0573, 94.0651, 95.0491, 105.0447, 110.0603, 120.0444, 121.0284, 138.055], [1.418358, 1.619086, 1.879363, 13.932336, 1.137412, 1.713783, 0.421522, 4.167875, 3.00614, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","[H]OC(=O)C=1C([H])=C([H])C([H])=C(N([H])[H])C1[H]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.1126758,"('nist', '1197914')",138,1501978.75,5,0.549159809196,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197914,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.1126758,"('nist', '1067272')",138,1501978.75,5,0.537550956271,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1067272,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.1126758,"('nist', '1166156')",138,1501978.75,9,0.582099358199,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1166156,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.1126758,"('nist', '1197912')",138,1501978.75,4,0.582865274734,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197912,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.1126758,"('nist', '1197910')",138,1501978.75,4,0.598720333076,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.1126758,"('nist', '1067273')",138,1501978.75,6,0.511376647623,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1067273,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.1126758,"('nist', '1197913')",138,1501978.75,5,0.534382292405,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197913,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.1126758,"('mona', 'ML005201')",138,1501978.75,5,0.602674933375,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","mona","ML005201","N-methylnicotinate","[[78.0342, 92.0497, 93.0572, 94.0654, 96.0446, 110.0604, 120.0447, 138.0554], [0.1559, 2.888608, 0.202429, 4.110153, 0.198353, 1.281792, 0.144976, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.1126758,"('metatlas', '4b4a283ad6d049d5a6808f9cb121b242')",138,1501978.75,5,0.556649072746,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","metatlas","4b4a283ad6d049d5a6808f9cb121b242","TRIGONELLINE","[[59.5236, 60.6178, 61.2545, 61.462, 67.7153, 80.2872, 81.2417, 92.0504, 93.058, 94.0659, 97.6499, 98.0695, 110.061, 138.055, 139.059, 139.795], [147277.0, 184840.0, 201665.0, 624830.0, 155960.0, 185359.0, 187087.0, 722672.0, 188146.0, 3400660.0, 163089.0, 174547.0, 2526580.0, 140007000.0, 6284830.0, 175548.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.1126758,"('nist', '1197911')",138,1501978.75,4,0.582952490873,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197911,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.1126758,"('nist', '1197946')",138,1501978.75,5,0.565989607902,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197946,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.1126758,"('nist', '1197905')",138,1501978.75,4,0.592223869702,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197905,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",4,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.1126758,"('nist', '1197909')",138,1501978.75,4,0.600152136538,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197909,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.1126758,"('nist', '1197904')",138,1501978.75,3,0.579238985124,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197904,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.1126758,"('nist', '1197908')",138,1501978.75,4,0.603702029287,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197908,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.1126758,"('nist', '1067271')",138,1501978.75,3,0.588056745937,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1067271,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.1126758,"('mona', 'PR100409')",138,1501978.75,3,0.52786490544,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","mona","PR100409","Trigonelline","[[78.0369, 92.0526, 94.0683, 138.0555], [7.362456, 31.121606, 31.121606, 100.0]]",4,138.05548,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.2891674,"('nist', '1197947')",138,1227561.25,6,0.529165186425,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197947,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.2891674,"('nist', '1197945')",138,1227561.25,4,0.521588042108,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197945,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.2891674,"('nist', '1197915')",138,1227561.25,4,0.508891657291,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197915,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.2891674,"('metatlas', '690e4e3c1a724bfbb2f0d7d65ebb2513')",138,1227561.25,5,0.527404167652,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","metatlas","690e4e3c1a724bfbb2f0d7d65ebb2513","Trigonelline","[[61.3384, 61.377, 64.2555, 66.5206, 73.3076, 92.0498, 94.0656, 96.0448, 107.578, 110.053, 110.06, 138.055, 139.058], [226568.0, 147368.0, 141365.0, 128273.0, 157061.0, 860798.0, 3461520.0, 207254.0, 129705.0, 172612.0, 3000620.0, 124889000.0, 3372120.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.2891674,"('nist', '1197906')",138,1227561.25,4,0.570289663423,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197906,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.2891674,"('nist', '1166157')",138,1227561.25,7,0.511628685588,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1166157,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.2891674,"('nist', '1197907')",138,1227561.25,4,0.572410243327,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197907,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.2891674,"('nist', '1166155')",138,1227561.25,6,0.523749043248,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1166155,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.2891674,"('nist', '1197914')",138,1227561.25,5,0.537989178137,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197914,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.2891674,"('nist', '1067272')",138,1227561.25,5,0.502128562895,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1067272,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.2891674,"('nist', '1166156')",138,1227561.25,7,0.528688543327,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1166156,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.2891674,"('nist', '1197912')",138,1227561.25,4,0.566769092915,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197912,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.2891674,"('nist', '1197910')",138,1227561.25,4,0.572160530083,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.2891674,"('nist', '1197913')",138,1227561.25,5,0.523992419645,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197913,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.2891674,"('mona', 'ML005201')",138,1227561.25,5,0.546263545962,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","mona","ML005201","N-methylnicotinate","[[78.0342, 92.0497, 93.0572, 94.0654, 96.0446, 110.0604, 120.0447, 138.0554], [0.1559, 2.888608, 0.202429, 4.110153, 0.198353, 1.281792, 0.144976, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.2891674,"('metatlas', '4b4a283ad6d049d5a6808f9cb121b242')",138,1227561.25,5,0.508592240396,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","metatlas","4b4a283ad6d049d5a6808f9cb121b242","TRIGONELLINE","[[59.5236, 60.6178, 61.2545, 61.462, 67.7153, 80.2872, 81.2417, 92.0504, 93.058, 94.0659, 97.6499, 98.0695, 110.061, 138.055, 139.059, 139.795], [147277.0, 184840.0, 201665.0, 624830.0, 155960.0, 185359.0, 187087.0, 722672.0, 188146.0, 3400660.0, 163089.0, 174547.0, 2526580.0, 140007000.0, 6284830.0, 175548.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.2891674,"('nist', '1197911')",138,1227561.25,4,0.562818045963,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197911,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.2891674,"('nist', '1197946')",138,1227561.25,5,0.53032095384,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197946,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.2891674,"('nist', '1197905')",138,1227561.25,4,0.541372582461,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197905,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",4,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.2891674,"('nist', '1197909')",138,1227561.25,4,0.567268071334,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197909,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.2891674,"('nist', '1197904')",138,1227561.25,3,0.528565270014,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197904,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.2891674,"('nist', '1197908')",138,1227561.25,4,0.566253498573,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197908,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.2891674,"('nist', '1067271')",138,1227561.25,3,0.526303677626,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1067271,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.4660204,"('nist', '1197947')",138,1378726.875,6,0.597171928995,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197947,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.4660204,"('metatlas', '7e4dfb30eb0a4a00aea050438ba8d038')",138,1378726.875,8,0.54265787169,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","metatlas","7e4dfb30eb0a4a00aea050438ba8d038","anthranilic acid","[[53.0397, 53.21, 54.043, 57.9026, 59.3193, 60.243, 61.4598, 65.0395, 65.6236, 67.0551, 77.0394, 78.5492, 81.0341, 82.616, 83.31, 85.6271, 93.0581, 94.0658, 95.0499, 95.0691, 105.045, 120.045, 121.029, 121.04, 138.055, 138.128, 139.059], [532838.0, 35116.5, 24670.6, 29078.4, 30640.1, 27030.2, 36864.6, 199150.0, 28943.3, 37597.9, 27497.4, 32200.8, 57304.2, 29485.6, 36463.0, 30640.6, 412518.0, 3727170.0, 217667.0, 121081.0, 51268.1, 998717.0, 36504.3, 38377.0, 19746600.0, 152583.0, 837295.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H7NO2",137.047678464,"RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.4660204,"('nist', '1067274')",138,1378726.875,7,0.517355393749,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1067274,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.4660204,"('nist', '1197945')",138,1378726.875,4,0.597886556065,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197945,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.4660204,"('nist', '1197915')",138,1378726.875,4,0.510836904999,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197915,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.4660204,"('metatlas', '690e4e3c1a724bfbb2f0d7d65ebb2513')",138,1378726.875,5,0.600075390025,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","metatlas","690e4e3c1a724bfbb2f0d7d65ebb2513","Trigonelline","[[61.3384, 61.377, 64.2555, 66.5206, 73.3076, 92.0498, 94.0656, 96.0448, 107.578, 110.053, 110.06, 138.055, 139.058], [226568.0, 147368.0, 141365.0, 128273.0, 157061.0, 860798.0, 3461520.0, 207254.0, 129705.0, 172612.0, 3000620.0, 124889000.0, 3372120.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.4660204,"('nist', '1197906')",138,1378726.875,4,0.626749309106,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197906,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.4660204,"('nist', '1166157')",138,1378726.875,8,0.55991787565,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1166157,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.4660204,"('nist', '1197907')",138,1378726.875,4,0.631895826198,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197907,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.4660204,"('nist', '1166155')",138,1378726.875,6,0.589696118,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1166155,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.4660204,"('nist', '1197948')",138,1378726.875,6,0.503878774163,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197948,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.4660204,"('mona', 'ML001001')",138,1378726.875,7,0.557833248585,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","mona","ML001001","3-aminobenzoic acid","[[77.0387, 92.0495, 93.0573, 94.0651, 95.0491, 105.0447, 110.0603, 120.0444, 121.0284, 138.055], [1.418358, 1.619086, 1.879363, 13.932336, 1.137412, 1.713783, 0.421522, 4.167875, 3.00614, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","[H]OC(=O)C=1C([H])=C([H])C([H])=C(N([H])[H])C1[H]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.4660204,"('nist', '1197914')",138,1378726.875,5,0.516894457311,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197914,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.4660204,"('nist', '1067272')",138,1378726.875,5,0.574917729123,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1067272,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.4660204,"('nist', '1166156')",138,1378726.875,8,0.569054760191,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1166156,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.4660204,"('nist', '1197912')",138,1378726.875,4,0.577206243367,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197912,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.4660204,"('nist', '1197910')",138,1378726.875,4,0.600902056988,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.4660204,"('nist', '1067273')",138,1378726.875,7,0.546114134775,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1067273,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.4660204,"('nist', '1197913')",138,1378726.875,5,0.522884882074,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197913,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.4660204,"('mona', 'ML005201')",138,1378726.875,5,0.605251101645,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","mona","ML005201","N-methylnicotinate","[[78.0342, 92.0497, 93.0572, 94.0654, 96.0446, 110.0604, 120.0447, 138.0554], [0.1559, 2.888608, 0.202429, 4.110153, 0.198353, 1.281792, 0.144976, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.4660204,"('metatlas', '4b4a283ad6d049d5a6808f9cb121b242')",138,1378726.875,5,0.579106328874,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","metatlas","4b4a283ad6d049d5a6808f9cb121b242","TRIGONELLINE","[[59.5236, 60.6178, 61.2545, 61.462, 67.7153, 80.2872, 81.2417, 92.0504, 93.058, 94.0659, 97.6499, 98.0695, 110.061, 138.055, 139.059, 139.795], [147277.0, 184840.0, 201665.0, 624830.0, 155960.0, 185359.0, 187087.0, 722672.0, 188146.0, 3400660.0, 163089.0, 174547.0, 2526580.0, 140007000.0, 6284830.0, 175548.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.4660204,"('nist', '1197911')",138,1378726.875,4,0.580455411194,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197911,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.4660204,"('nist', '1197946')",138,1378726.875,5,0.599931270371,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197946,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.4660204,"('nist', '1197905')",138,1378726.875,4,0.609242409298,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197905,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",4,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.4660204,"('nist', '1197909')",138,1378726.875,4,0.608253732086,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197909,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.4660204,"('nist', '1197904')",138,1378726.875,3,0.597265508665,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197904,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.4660204,"('nist', '1197908')",138,1378726.875,4,0.61770698021,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197908,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.4660204,"('nist', '1067271')",138,1378726.875,3,0.580809011385,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1067271,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.4660204,"('mona', 'PR100409')",138,1378726.875,3,0.542315680425,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","mona","PR100409","Trigonelline","[[78.0369, 92.0526, 94.0683, 138.0555], [7.362456, 31.121606, 31.121606, 100.0]]",4,138.05548,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.7482761,"('nist', '1197947')",138,999408.0625,6,0.54245851031,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197947,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.7482761,"('nist', '1197945')",138,999408.0625,3,0.523323830862,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197945,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.7482761,"('metatlas', '690e4e3c1a724bfbb2f0d7d65ebb2513')",138,999408.0625,5,0.556960425345,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","metatlas","690e4e3c1a724bfbb2f0d7d65ebb2513","Trigonelline","[[61.3384, 61.377, 64.2555, 66.5206, 73.3076, 92.0498, 94.0656, 96.0448, 107.578, 110.053, 110.06, 138.055, 139.058], [226568.0, 147368.0, 141365.0, 128273.0, 157061.0, 860798.0, 3461520.0, 207254.0, 129705.0, 172612.0, 3000620.0, 124889000.0, 3372120.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.7482761,"('nist', '1197906')",138,999408.0625,4,0.567930224564,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197906,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.7482761,"('nist', '1166157')",138,999408.0625,8,0.515585563901,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1166157,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.7482761,"('nist', '1197907')",138,999408.0625,4,0.558455386722,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197907,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.7482761,"('nist', '1166155')",138,999408.0625,6,0.529220266381,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1166155,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.7482761,"('mona', 'ML001001')",138,999408.0625,7,0.55005079957,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","mona","ML001001","3-aminobenzoic acid","[[77.0387, 92.0495, 93.0573, 94.0651, 95.0491, 105.0447, 110.0603, 120.0444, 121.0284, 138.055], [1.418358, 1.619086, 1.879363, 13.932336, 1.137412, 1.713783, 0.421522, 4.167875, 3.00614, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","[H]OC(=O)C=1C([H])=C([H])C([H])=C(N([H])[H])C1[H]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.7482761,"('nist', '1067272')",138,999408.0625,5,0.560731192835,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1067272,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.7482761,"('nist', '1166156')",138,999408.0625,8,0.536395522488,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1166156,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.7482761,"('nist', '1197912')",138,999408.0625,4,0.522647196965,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197912,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.7482761,"('nist', '1197910')",138,999408.0625,4,0.542814773879,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.7482761,"('mona', 'ML005201')",138,999408.0625,5,0.541283467525,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","mona","ML005201","N-methylnicotinate","[[78.0342, 92.0497, 93.0572, 94.0654, 96.0446, 110.0604, 120.0447, 138.0554], [0.1559, 2.888608, 0.202429, 4.110153, 0.198353, 1.281792, 0.144976, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.7482761,"('metatlas', '4b4a283ad6d049d5a6808f9cb121b242')",138,999408.0625,5,0.5377397366,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","metatlas","4b4a283ad6d049d5a6808f9cb121b242","TRIGONELLINE","[[59.5236, 60.6178, 61.2545, 61.462, 67.7153, 80.2872, 81.2417, 92.0504, 93.058, 94.0659, 97.6499, 98.0695, 110.061, 138.055, 139.059, 139.795], [147277.0, 184840.0, 201665.0, 624830.0, 155960.0, 185359.0, 187087.0, 722672.0, 188146.0, 3400660.0, 163089.0, 174547.0, 2526580.0, 140007000.0, 6284830.0, 175548.0]]",4,138.055,"positive",null,"cid",0,null,null,"C7H8NO2+",138.054954916,"WWNNZCOKKKDOPX-UHFFFAOYSA-O","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.7482761,"('nist', '1197911')",138,999408.0625,4,0.525116000372,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197911,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.7482761,"('nist', '1197946')",138,999408.0625,4,0.519976997512,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197946,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.7482761,"('nist', '1197905')",138,999408.0625,4,0.558381538899,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197905,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",4,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.7482761,"('nist', '1197909')",138,999408.0625,4,0.547285824933,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197909,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.7482761,"('nist', '1197904')",138,999408.0625,3,0.558021746256,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197904,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.7482761,"('nist', '1197908')",138,999408.0625,4,0.552317001409,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197908,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.7482761,"('nist', '1067271')",138,999408.0625,3,0.564676355366,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1067271,"Benzoic acid, 3-amino-",null,2,138.055,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO2",137.047678,"XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","C1=CC(=CC(=C1)N)C(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.9312283,"('nist', '1197947')",138,926445.5,6,0.507363284772,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197947,"3-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","C1=CC(=CN=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.9312283,"('nist', '1197906')",138,926445.5,4,0.535101956827,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197906,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.9312283,"('nist', '1197907')",138,926445.5,4,0.522952948982,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197907,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.9312283,"('nist', '1166155')",138,926445.5,6,0.511534073535,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1166155,"Trigonelline",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","C[N+]1=CC=CC(=C1)C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.9312283,"('nist', '1197912')",138,926445.5,4,0.502917593056,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197912,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.9312283,"('nist', '1197910')",138,926445.5,4,0.515869712248,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1197910,"2-Pyridylacetic acid",null,4,138.055,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO2",137.047678,"BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","C1=CC=NC(=C1)CC(=O)O",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
[1.9312283,"('mona', 'ML005201')",138,926445.5,5,0.524472512244,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","mona","ML005201","N-methylnicotinate","[[78.0342, 92.0497, 93.0572, 94.0654, 96.0446, 110.0604, 120.0447, 138.0554], [0.1559, 2.888608, 0.202429, 4.110153, 0.198353, 1.281792, 0.144976, 100.0]]",4,138.055,"positive","[M+H]+","HCD","50 % (nominal)",null,"LC-ESI-ITFT","C7H7NO2",137.047678464,"WWNNZCOKKKDOPX-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3","[H]C=1C([H])=C(C([H])=[N+](C1[H])C([H])([H])[H])C(=O)[O-]",704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,138,2.69]
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[6.3007142,"('nist', '1145051')",163,1235593.125,15,0.547476900134,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1145051,"3,5-Dimethyladamantan-1-amine",null,4,163.1481,"positive","[M+H-NH3]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C12H21N",179.167399,"BUGYDGFZZOZRHP-UHFFFAOYSA-N","InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3","CC12CC3CC(C1)(CC(C3)(C2)N)C",10680,"ND","GenotypeAN2",-485952.254495,186939.975876,-2.59950956032,0.0354504654956,"163.1481@5.52",0.132213956012,163,5.52]
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[6.3007142,"('nist', '1145048')",163,1235593.125,14,0.672152006232,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1145048,"3,5-Dimethyladamantan-1-amine",null,4,163.1481,"positive","[M+H-NH3]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C12H21N",179.167399,"BUGYDGFZZOZRHP-UHFFFAOYSA-N","InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3","CC12CC3CC(C1)(CC(C3)(C2)N)C",10680,"ND","GenotypeAN2",-485952.254495,186939.975876,-2.59950956032,0.0354504654956,"163.1481@5.52",0.132213956012,163,5.52]
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[6.3007142,"('nist', '1145047')",163,1235593.125,13,0.638365371092,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1145047,"3,5-Dimethyladamantan-1-amine",null,4,163.1481,"positive","[M+H-NH3]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C12H21N",179.167399,"BUGYDGFZZOZRHP-UHFFFAOYSA-N","InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3","CC12CC3CC(C1)(CC(C3)(C2)N)C",10680,"ND","GenotypeAN2",-485952.254495,186939.975876,-2.59950956032,0.0354504654956,"163.1481@5.52",0.132213956012,163,5.52]
[6.3007142,"('nist', '1145045')",163,1235593.125,10,0.630818554046,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1145045,"3,5-Dimethyladamantan-1-amine",null,4,163.1481,"positive","[M+H-NH3]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C12H21N",179.167399,"BUGYDGFZZOZRHP-UHFFFAOYSA-N","InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3","CC12CC3CC(C1)(CC(C3)(C2)N)C",10680,"ND","GenotypeAN2",-485952.254495,186939.975876,-2.59950956032,0.0354504654956,"163.1481@5.52",0.132213956012,163,5.52]
[6.3007142,"('nist', '1145046')",163,1235593.125,11,0.637758491556,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1145046,"3,5-Dimethyladamantan-1-amine",null,4,163.1481,"positive","[M+H-NH3]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C12H21N",179.167399,"BUGYDGFZZOZRHP-UHFFFAOYSA-N","InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3","CC12CC3CC(C1)(CC(C3)(C2)N)C",10680,"ND","GenotypeAN2",-485952.254495,186939.975876,-2.59950956032,0.0354504654956,"163.1481@5.52",0.132213956012,163,5.52]
[6.2985062,"('nist', '1145052')",163,1407150.125,19,0.514289262839,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1145052,"3,5-Dimethyladamantan-1-amine",null,4,163.1481,"positive","[M+H-NH3]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C12H21N",179.167399,"BUGYDGFZZOZRHP-UHFFFAOYSA-N","InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3","CC12CC3CC(C1)(CC(C3)(C2)N)C",10680,"ND","GenotypeAN2",-485952.254495,186939.975876,-2.59950956032,0.0354504654956,"163.1481@5.52",0.132213956012,163,5.52]
[6.2985062,"('nist', '1145051')",163,1407150.125,19,0.653638845826,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1145051,"3,5-Dimethyladamantan-1-amine",null,4,163.1481,"positive","[M+H-NH3]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C12H21N",179.167399,"BUGYDGFZZOZRHP-UHFFFAOYSA-N","InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3","CC12CC3CC(C1)(CC(C3)(C2)N)C",10680,"ND","GenotypeAN2",-485952.254495,186939.975876,-2.59950956032,0.0354504654956,"163.1481@5.52",0.132213956012,163,5.52]
[6.2985062,"('nist', '1145049')",163,1407150.125,16,0.62031763938,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1145049,"3,5-Dimethyladamantan-1-amine",null,4,163.1481,"positive","[M+H-NH3]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C12H21N",179.167399,"BUGYDGFZZOZRHP-UHFFFAOYSA-N","InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3","CC12CC3CC(C1)(CC(C3)(C2)N)C",10680,"ND","GenotypeAN2",-485952.254495,186939.975876,-2.59950956032,0.0354504654956,"163.1481@5.52",0.132213956012,163,5.52]
[6.2985062,"('nist', '1145047')",163,1407150.125,15,0.531474373845,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1145047,"3,5-Dimethyladamantan-1-amine",null,4,163.1481,"positive","[M+H-NH3]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C12H21N",179.167399,"BUGYDGFZZOZRHP-UHFFFAOYSA-N","InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3","CC12CC3CC(C1)(CC(C3)(C2)N)C",10680,"ND","GenotypeAN2",-485952.254495,186939.975876,-2.59950956032,0.0354504654956,"163.1481@5.52",0.132213956012,163,5.52]
[7.7996326,"('nist', '1145049')",163,2473828.75,17,0.78664313264,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1145049,"3,5-Dimethyladamantan-1-amine",null,4,163.1481,"positive","[M+H-NH3]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C12H21N",179.167399,"BUGYDGFZZOZRHP-UHFFFAOYSA-N","InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3","CC12CC3CC(C1)(CC(C3)(C2)N)C",10680,"ND","GenotypeAN2",-485952.254495,186939.975876,-2.59950956032,0.0354504654956,"163.1481@5.52",0.132213956012,163,5.52]
[8.268031,"('nist', '1145051')",163,4668643.5,20,0.55355694137,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1145051,"3,5-Dimethyladamantan-1-amine",null,4,163.1481,"positive","[M+H-NH3]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C12H21N",179.167399,"BUGYDGFZZOZRHP-UHFFFAOYSA-N","InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3","CC12CC3CC(C1)(CC(C3)(C2)N)C",10680,"ND","GenotypeAN2",-485952.254495,186939.975876,-2.59950956032,0.0354504654956,"163.1481@5.52",0.132213956012,163,5.52]
[8.268031,"('nist', '1145047')",163,4668643.5,17,0.776714279748,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1145047,"3,5-Dimethyladamantan-1-amine",null,4,163.1481,"positive","[M+H-NH3]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C12H21N",179.167399,"BUGYDGFZZOZRHP-UHFFFAOYSA-N","InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3","CC12CC3CC(C1)(CC(C3)(C2)N)C",10680,"ND","GenotypeAN2",-485952.254495,186939.975876,-2.59950956032,0.0354504654956,"163.1481@5.52",0.132213956012,163,5.52]
[7.8104137,"('nist', '1145050')",163,1368840.625,16,0.708874287012,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1145050,"3,5-Dimethyladamantan-1-amine",null,4,163.1481,"positive","[M+H-NH3]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C12H21N",179.167399,"BUGYDGFZZOZRHP-UHFFFAOYSA-N","InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3","CC12CC3CC(C1)(CC(C3)(C2)N)C",10680,"ND","GenotypeAN2",-485952.254495,186939.975876,-2.59950956032,0.0354504654956,"163.1481@5.52",0.132213956012,163,5.52]
[8.2641997,"('nist', '1145044')",163,3992200.5,9,0.702509713587,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1145044,"3,5-Dimethyladamantan-1-amine",null,4,163.1481,"positive","[M+H-NH3]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C12H21N",179.167399,"BUGYDGFZZOZRHP-UHFFFAOYSA-N","InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3","CC12CC3CC(C1)(CC(C3)(C2)N)C",10680,"ND","GenotypeAN2",-485952.254495,186939.975876,-2.59950956032,0.0354504654956,"163.1481@5.52",0.132213956012,163,5.52]
[2.4804738,"('nist', '1102266')",266,5588711.5,3,0.665739782549,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1102266,"3-[N,N-Bis(2-hydroxyethyl)amino]-2-hydroxypropanesulfonic acid",null,4,266.0669,"positive","[M+Na]+","HCD",17,"Thermo Finnigan Velos Orbitrap",null,"C7H17NO6S",243.077659,"XCBLFURAFHFFJF-UHFFFAOYSA-N","InChI=1S/C7H17NO6S/c9-3-1-8(2-4-10)5-7(11)6-15(12,13)14/h7,9-11H,1-6H2,(H,12,13,14)","C(CO)N(CCO)CC(CS(=O)(=O)O)O",5670,"ND","GenotypeAN2",1335018.56875,535012.699902,2.49530257692,0.0412749733503,"266.0639@2.63",0.14684305359,266,2.63]
[2.7119535,"('nist', '1069220')",389,5996050,5,0.608320984516,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1069220,"Secologanin",null,2,389.1442,"positive","[M+H]+","Q-TOF",2,"Agilent QTOF 6530",null,"C17H24O10",388.136948,"CSKKDSFETGLMSB-DMRIHPSCSA-N","InChI=1S/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8?,9?,11-,12-,13+,14-,16+,17+/m1/s1","COC(=O)C1=COC(C(C1CC=O)C=C)OC2C(C(C(C(O2)CO)O)O)O",8824,"ND","GenotypeAN2",-513497.870858,205364.094638,-2.50042672631,0.0409666315906,"389.1374@5.03",0.145987745271,389,5.03]
[2.8519303,"('nist', '1180735')",154,7699543,8,0.582471285104,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1180735,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1345,"ND","GenotypeAN2",-3574321.31905,1463629.68439,-2.4420940332,0.0446216758222,"154.0501@2.91",0.154441930622,154,2.91]
[2.8519303,"('nist', '1180732')",154,7699543,3,0.788098314718,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1180732,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1345,"ND","GenotypeAN2",-3574321.31905,1463629.68439,-2.4420940332,0.0446216758222,"154.0501@2.91",0.154441930622,154,2.91]
[2.8519303,"('nist', '1073539')",154,7699543,4,0.503656628803,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1073539,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"ND","GenotypeAN2",-3574321.31905,1463629.68439,-2.4420940332,0.0446216758222,"154.0501@2.91",0.154441930622,154,2.91]
[2.8519303,"('nist', '1073535')",154,7699543,4,0.681628392761,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1073535,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"ND","GenotypeAN2",-5391012.24555,1229744.06439,-4.38384896634,3.2193683926E-3,"154.0501@2.82",0.0257527526156,154,2.82]
[3.3146862,"('nist', '1073533')",154,5438604.5,4,0.599264164463,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1073533,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"ND","GenotypeAN2",-5391012.24555,1229744.06439,-4.38384896634,3.2193683926E-3,"154.0501@2.82",0.0257527526156,154,2.82]
[3.3146862,"('nist', '1180732')",154,5438604.5,3,0.583902072167,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1180732,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1345,"ND","GenotypeAN2",-3574321.31905,1463629.68439,-2.4420940332,0.0446216758222,"154.0501@2.91",0.154441930622,154,2.91]
[3.3146862,"('mona', 'SM862104')",154,5438604.5,8,0.60428439408,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","mona","SM862104","Mesalazine","[[55.018, 63.0232, 67.0543, 72.0444, 80.0494, 81.0334, 91.0542, 92.0494, 108.0443, 136.0392, 154.0498], [0.550558, 0.132195, 1.32391, 0.133214, 3.07216, 0.11406, 1.045441, 0.816549, 21.524479, 100.0, 73.662014]]",4,154.0499,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C7H7NO3",153.042593084,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","[H]OC(=O)C1=C([H])C(N([H])[H])=C([H])C([H])=C1O[H]",1828,"ND","GenotypeAN2",-5391012.24555,1229744.06439,-4.38384896634,3.2193683926E-3,"154.0501@2.82",0.0257527526156,154,2.82]
[2.8538762,"('nist', '1180735')",154,8745492,8,0.609642317834,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1180735,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1828,"ND","GenotypeAN2",-5391012.24555,1229744.06439,-4.38384896634,3.2193683926E-3,"154.0501@2.82",0.0257527526156,154,2.82]
[2.8538762,"('mona', 'SM862104')",154,8745492,6,0.78244774401,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","SM862104","Mesalazine","[[55.018, 63.0232, 67.0543, 72.0444, 80.0494, 81.0334, 91.0542, 92.0494, 108.0443, 136.0392, 154.0498], [0.550558, 0.132195, 1.32391, 0.133214, 3.07216, 0.11406, 1.045441, 0.816549, 21.524479, 100.0, 73.662014]]",4,154.0499,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C7H7NO3",153.042593084,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","[H]OC(=O)C1=C([H])C(N([H])[H])=C([H])C([H])=C1O[H]",1828,"ND","GenotypeAN2",-5391012.24555,1229744.06439,-4.38384896634,3.2193683926E-3,"154.0501@2.82",0.0257527526156,154,2.82]
[2.8538762,"('mona', 'SM862104')",154,8745492,6,0.78244774401,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","mona","SM862104","Mesalazine","[[55.018, 63.0232, 67.0543, 72.0444, 80.0494, 81.0334, 91.0542, 92.0494, 108.0443, 136.0392, 154.0498], [0.550558, 0.132195, 1.32391, 0.133214, 3.07216, 0.11406, 1.045441, 0.816549, 21.524479, 100.0, 73.662014]]",4,154.0499,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C7H7NO3",153.042593084,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","[H]OC(=O)C1=C([H])C(N([H])[H])=C([H])C([H])=C1O[H]",1345,"ND","GenotypeAN2",-3574321.31905,1463629.68439,-2.4420940332,0.0446216758222,"154.0501@2.91",0.154441930622,154,2.91]
[2.8538762,"('nist', '1073532')",154,8745492,3,0.791123631292,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1073532,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"ND","GenotypeAN2",-3574321.31905,1463629.68439,-2.4420940332,0.0446216758222,"154.0501@2.91",0.154441930622,154,2.91]
[2.8525845,"('nist', '1073533')",154,7027676.5,3,0.813243569029,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1073533,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"ND","GenotypeAN2",-5391012.24555,1229744.06439,-4.38384896634,3.2193683926E-3,"154.0501@2.82",0.0257527526156,154,2.82]
[2.8525845,"('nist', '1073533')",154,7027676.5,3,0.813243569029,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1073533,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"ND","GenotypeAN2",-3574321.31905,1463629.68439,-2.4420940332,0.0446216758222,"154.0501@2.91",0.154441930622,154,2.91]
[2.8525845,"('nist', '1073534')",154,7027676.5,3,0.787179849354,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1073534,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"ND","GenotypeAN2",-3574321.31905,1463629.68439,-2.4420940332,0.0446216758222,"154.0501@2.91",0.154441930622,154,2.91]
[2.8525845,"('metatlas', '2f372c0fbba2452087a990f25fc98d72')",154,7027676.5,8,0.648295448228,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","metatlas","2f372c0fbba2452087a990f25fc98d72","3-Amino-5-hydroxybenzoic acid","[[53.2086, 65.0393, 66.9892, 68.014, 71.9526, 80.856, 82.8095, 92.0502, 97.696, 110.061, 111.045, 111.064, 126.056, 136.04, 153.043, 154.05, 155.054, 155.154], [1617.82, 2988.58, 1545.3, 1590.07, 11424.3, 1664.17, 1571.7, 9714.52, 1964.54, 106236.0, 4241.87, 2060.87, 2863.43, 60675.7, 14430.3, 137362.0, 6983.68, 2535.61]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"QPEJHSFTZVMSJH-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)",null,1345,"ND","GenotypeAN2",-3574321.31905,1463629.68439,-2.4420940332,0.0446216758222,"154.0501@2.91",0.154441930622,154,2.91]
[2.8525845,"('metatlas', 'a634f4f5f2d84d24adb386c5d04630ea')",154,7027676.5,7,0.628539561252,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","metatlas","a634f4f5f2d84d24adb386c5d04630ea","3-Amino-4-hydroxybenzoic acid","[[52.4896, 54.2012, 59.5463, 61.8855, 63.7864, 66.5796, 70.1141, 71.9528, 99.509, 108.045, 109.053, 111.044, 123.132, 127.208, 136.039, 149.973, 153.042, 154.05, 155.054, 155.155], [1455.11, 1354.2, 1298.61, 1321.44, 1740.31, 1421.81, 1681.64, 25681.3, 1617.21, 1808.86, 2123.79, 2523.56, 1887.8, 1832.8, 8815.78, 2332.61, 9052.11, 116369.0, 1784.03, 3146.01]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"MRBKRZAPGUCWOS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)",null,1828,"ND","GenotypeAN2",-5391012.24555,1229744.06439,-4.38384896634,3.2193683926E-3,"154.0501@2.82",0.0257527526156,154,2.82]
[2.8517433,"('nist', '1073533')",154,9711196,3,0.853007321448,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1073533,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"ND","GenotypeAN2",-5391012.24555,1229744.06439,-4.38384896634,3.2193683926E-3,"154.0501@2.82",0.0257527526156,154,2.82]
[2.8517433,"('nist', '1073536')",154,9711196,3,0.633993349423,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1073536,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"ND","GenotypeAN2",-3574321.31905,1463629.68439,-2.4420940332,0.0446216758222,"154.0501@2.91",0.154441930622,154,2.91]
[2.8517433,"('nist', '1073534')",154,9711196,3,0.822546190435,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1073534,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"ND","GenotypeAN2",-5391012.24555,1229744.06439,-4.38384896634,3.2193683926E-3,"154.0501@2.82",0.0257527526156,154,2.82]
[2.8517433,"('metatlas', 'd1fc5383f6fc4d079ff607709abddaa3')",154,9711196,5,0.609175805799,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","metatlas","d1fc5383f6fc4d079ff607709abddaa3","2-Amino-3-hydroxybenzoic acid","[[53.2125, 63.3167, 63.3194, 66.2435, 70.452, 71.9527, 77.8962, 80.0502, 89.0723, 108.045, 109.04, 123.011, 123.032, 135.032, 136.04, 137.043, 153.043, 153.139, 154.051], [5847.41, 5846.76, 10816.5, 5810.01, 6183.66, 7711.91, 4905.45, 36482.3, 4709.18, 60422.0, 5406.8, 9121.09, 12226.1, 25454.8, 3884410.0, 193562.0, 9461.64, 6467.86, 113858.0]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)",null,1828,"ND","GenotypeAN2",-5391012.24555,1229744.06439,-4.38384896634,3.2193683926E-3,"154.0501@2.82",0.0257527526156,154,2.82]
[2.8635646,"('nist', '1073537')",154,12965998,3,0.579634809396,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073537,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"ND","GenotypeAN2",-5391012.24555,1229744.06439,-4.38384896634,3.2193683926E-3,"154.0501@2.82",0.0257527526156,154,2.82]
[2.8635646,"('nist', '1180734')",154,12965998,5,0.720767351143,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1180734,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1345,"ND","GenotypeAN2",-3574321.31905,1463629.68439,-2.4420940332,0.0446216758222,"154.0501@2.91",0.154441930622,154,2.91]
[2.8635646,"('nist', '1073536')",154,12965998,4,0.595337238437,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073536,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"ND","GenotypeAN2",-3574321.31905,1463629.68439,-2.4420940332,0.0446216758222,"154.0501@2.91",0.154441930622,154,2.91]
[2.8635646,"('nist', '1073534')",154,12965998,4,0.772919215875,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073534,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"ND","GenotypeAN2",-3574321.31905,1463629.68439,-2.4420940332,0.0446216758222,"154.0501@2.91",0.154441930622,154,2.91]
[2.8635646,"('metatlas', 'a634f4f5f2d84d24adb386c5d04630ea')",154,12965998,7,0.619018895783,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","metatlas","a634f4f5f2d84d24adb386c5d04630ea","3-Amino-4-hydroxybenzoic acid","[[52.4896, 54.2012, 59.5463, 61.8855, 63.7864, 66.5796, 70.1141, 71.9528, 99.509, 108.045, 109.053, 111.044, 123.132, 127.208, 136.039, 149.973, 153.042, 154.05, 155.054, 155.155], [1455.11, 1354.2, 1298.61, 1321.44, 1740.31, 1421.81, 1681.64, 25681.3, 1617.21, 1808.86, 2123.79, 2523.56, 1887.8, 1832.8, 8815.78, 2332.61, 9052.11, 116369.0, 1784.03, 3146.01]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"MRBKRZAPGUCWOS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)",null,1345,"ND","GenotypeAN2",-3574321.31905,1463629.68439,-2.4420940332,0.0446216758222,"154.0501@2.91",0.154441930622,154,2.91]
[3.3807339,"('nist', '1073533')",154,7248926.5,4,0.766599723754,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073533,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"ND","GenotypeAN2",-3574321.31905,1463629.68439,-2.4420940332,0.0446216758222,"154.0501@2.91",0.154441930622,154,2.91]
[3.3807339,"('nist', '1180733')",154,7248926.5,4,0.731390245013,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1180733,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1345,"ND","GenotypeAN2",-3574321.31905,1463629.68439,-2.4420940332,0.0446216758222,"154.0501@2.91",0.154441930622,154,2.91]
[3.3807339,"('nist', '1073534')",154,7248926.5,4,0.726887083206,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073534,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"ND","GenotypeAN2",-5391012.24555,1229744.06439,-4.38384896634,3.2193683926E-3,"154.0501@2.82",0.0257527526156,154,2.82]
[3.3807339,"('metatlas', '2f372c0fbba2452087a990f25fc98d72')",154,7248926.5,9,0.630779019044,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","metatlas","2f372c0fbba2452087a990f25fc98d72","3-Amino-5-hydroxybenzoic acid","[[53.2086, 65.0393, 66.9892, 68.014, 71.9526, 80.856, 82.8095, 92.0502, 97.696, 110.061, 111.045, 111.064, 126.056, 136.04, 153.043, 154.05, 155.054, 155.154], [1617.82, 2988.58, 1545.3, 1590.07, 11424.3, 1664.17, 1571.7, 9714.52, 1964.54, 106236.0, 4241.87, 2060.87, 2863.43, 60675.7, 14430.3, 137362.0, 6983.68, 2535.61]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"QPEJHSFTZVMSJH-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)",null,1828,"ND","GenotypeAN2",-5391012.24555,1229744.06439,-4.38384896634,3.2193683926E-3,"154.0501@2.82",0.0257527526156,154,2.82]
[3.3807339,"('metatlas', 'a634f4f5f2d84d24adb386c5d04630ea')",154,7248926.5,7,0.619501271656,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","metatlas","a634f4f5f2d84d24adb386c5d04630ea","3-Amino-4-hydroxybenzoic acid","[[52.4896, 54.2012, 59.5463, 61.8855, 63.7864, 66.5796, 70.1141, 71.9528, 99.509, 108.045, 109.053, 111.044, 123.132, 127.208, 136.039, 149.973, 153.042, 154.05, 155.054, 155.155], [1455.11, 1354.2, 1298.61, 1321.44, 1740.31, 1421.81, 1681.64, 25681.3, 1617.21, 1808.86, 2123.79, 2523.56, 1887.8, 1832.8, 8815.78, 2332.61, 9052.11, 116369.0, 1784.03, 3146.01]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"MRBKRZAPGUCWOS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)",null,1828,"ND","GenotypeAN2",-5391012.24555,1229744.06439,-4.38384896634,3.2193683926E-3,"154.0501@2.82",0.0257527526156,154,2.82]
[2.8216434,"('nist', '1180732')",154,4569683,3,0.780574392232,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1180732,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1828,"ND","GenotypeAN2",-5391012.24555,1229744.06439,-4.38384896634,3.2193683926E-3,"154.0501@2.82",0.0257527526156,154,2.82]
[2.8216434,"('nist', '1073536')",154,4569683,3,0.603742218635,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1073536,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"ND","GenotypeAN2",-5391012.24555,1229744.06439,-4.38384896634,3.2193683926E-3,"154.0501@2.82",0.0257527526156,154,2.82]
[2.8216434,"('nist', '1073535')",154,4569683,4,0.688571682143,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1073535,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"ND","GenotypeAN2",-3574321.31905,1463629.68439,-2.4420940332,0.0446216758222,"154.0501@2.91",0.154441930622,154,2.91]
[2.8216434,"('metatlas', 'd1fc5383f6fc4d079ff607709abddaa3')",154,4569683,6,0.576529710486,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","metatlas","d1fc5383f6fc4d079ff607709abddaa3","2-Amino-3-hydroxybenzoic acid","[[53.2125, 63.3167, 63.3194, 66.2435, 70.452, 71.9527, 77.8962, 80.0502, 89.0723, 108.045, 109.04, 123.011, 123.032, 135.032, 136.04, 137.043, 153.043, 153.139, 154.051], [5847.41, 5846.76, 10816.5, 5810.01, 6183.66, 7711.91, 4905.45, 36482.3, 4709.18, 60422.0, 5406.8, 9121.09, 12226.1, 25454.8, 3884410.0, 193562.0, 9461.64, 6467.86, 113858.0]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)",null,1345,"ND","GenotypeAN2",-3574321.31905,1463629.68439,-2.4420940332,0.0446216758222,"154.0501@2.91",0.154441930622,154,2.91]
[2.6080968,"('nist', '1180732')",154,4911013,3,0.601560508438,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1180732,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1828,"ND","GenotypeAN2",-5391012.24555,1229744.06439,-4.38384896634,3.2193683926E-3,"154.0501@2.82",0.0257527526156,154,2.82]
[2.6080968,"('mona', 'SM862104')",154,4911013,7,0.628587935846,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","mona","SM862104","Mesalazine","[[55.018, 63.0232, 67.0543, 72.0444, 80.0494, 81.0334, 91.0542, 92.0494, 108.0443, 136.0392, 154.0498], [0.550558, 0.132195, 1.32391, 0.133214, 3.07216, 0.11406, 1.045441, 0.816549, 21.524479, 100.0, 73.662014]]",4,154.0499,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C7H7NO3",153.042593084,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","[H]OC(=O)C1=C([H])C(N([H])[H])=C([H])C([H])=C1O[H]",1345,"ND","GenotypeAN2",-3574321.31905,1463629.68439,-2.4420940332,0.0446216758222,"154.0501@2.91",0.154441930622,154,2.91]
[2.6080968,"('metatlas', '2f372c0fbba2452087a990f25fc98d72')",154,4911013,9,0.501988983365,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","metatlas","2f372c0fbba2452087a990f25fc98d72","3-Amino-5-hydroxybenzoic acid","[[53.2086, 65.0393, 66.9892, 68.014, 71.9526, 80.856, 82.8095, 92.0502, 97.696, 110.061, 111.045, 111.064, 126.056, 136.04, 153.043, 154.05, 155.054, 155.154], [1617.82, 2988.58, 1545.3, 1590.07, 11424.3, 1664.17, 1571.7, 9714.52, 1964.54, 106236.0, 4241.87, 2060.87, 2863.43, 60675.7, 14430.3, 137362.0, 6983.68, 2535.61]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"QPEJHSFTZVMSJH-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)",null,1345,"ND","GenotypeAN2",-3574321.31905,1463629.68439,-2.4420940332,0.0446216758222,"154.0501@2.91",0.154441930622,154,2.91]
[3.0267831,"('nist', '1073533')",154,4162822.5,4,0.744490878085,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1073533,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"ND","GenotypeAN2",-5391012.24555,1229744.06439,-4.38384896634,3.2193683926E-3,"154.0501@2.82",0.0257527526156,154,2.82]
[3.0267831,"('nist', '1180733')",154,4162822.5,4,0.715740863524,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1180733,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1828,"ND","GenotypeAN2",-5391012.24555,1229744.06439,-4.38384896634,3.2193683926E-3,"154.0501@2.82",0.0257527526156,154,2.82]
[3.0267831,"('nist', '1073535')",154,4162822.5,5,0.667975206331,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1073535,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"ND","GenotypeAN2",-5391012.24555,1229744.06439,-4.38384896634,3.2193683926E-3,"154.0501@2.82",0.0257527526156,154,2.82]
[3.0267831,"('nist', '1073532')",154,4162822.5,5,0.703841403534,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1073532,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"ND","GenotypeAN2",-3574321.31905,1463629.68439,-2.4420940332,0.0446216758222,"154.0501@2.91",0.154441930622,154,2.91]
[3.3030834,"('nist', '1180742')",154,5737954.5,4,0.563528348321,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1180742,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1828,"ND","GenotypeAN2",-5391012.24555,1229744.06439,-4.38384896634,3.2193683926E-3,"154.0501@2.82",0.0257527526156,154,2.82]
[3.3030834,"('nist', '1073533')",154,5737954.5,4,0.807036082873,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1073533,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"ND","GenotypeAN2",-3574321.31905,1463629.68439,-2.4420940332,0.0446216758222,"154.0501@2.91",0.154441930622,154,2.91]
[3.3030834,"('nist', '1180733')",154,5737954.5,4,0.775185985082,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1180733,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1345,"ND","GenotypeAN2",-3574321.31905,1463629.68439,-2.4420940332,0.0446216758222,"154.0501@2.91",0.154441930622,154,2.91]
[3.3030834,"('nist', '1073534')",154,5737954.5,4,0.781730594641,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1073534,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"ND","GenotypeAN2",-3574321.31905,1463629.68439,-2.4420940332,0.0446216758222,"154.0501@2.91",0.154441930622,154,2.91]
[3.3030834,"('nist', '1073532')",154,5737954.5,5,0.753770078059,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1073532,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"ND","GenotypeAN2",-5391012.24555,1229744.06439,-4.38384896634,3.2193683926E-3,"154.0501@2.82",0.0257527526156,154,2.82]
[2.8522068,"('nist', '1180735')",154,8822266,8,0.607243537251,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1180735,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1828,"ND","GenotypeAN2",-5391012.24555,1229744.06439,-4.38384896634,3.2193683926E-3,"154.0501@2.82",0.0257527526156,154,2.82]
[2.8522068,"('nist', '1180732')",154,8822266,3,0.765697482003,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1180732,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1345,"ND","GenotypeAN2",-3574321.31905,1463629.68439,-2.4420940332,0.0446216758222,"154.0501@2.91",0.154441930622,154,2.91]
[2.8522068,"('nist', '1180733')",154,8822266,4,0.747058691402,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1180733,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1828,"ND","GenotypeAN2",-5391012.24555,1229744.06439,-4.38384896634,3.2193683926E-3,"154.0501@2.82",0.0257527526156,154,2.82]
[2.8522068,"('nist', '1073534')",154,8822266,4,0.757497989926,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1073534,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"ND","GenotypeAN2",-5391012.24555,1229744.06439,-4.38384896634,3.2193683926E-3,"154.0501@2.82",0.0257527526156,154,2.82]
[2.8522068,"('nist', '1073540')",154,8822266,4,0.500383303641,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1073540,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",23,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"ND","GenotypeAN2",-3574321.31905,1463629.68439,-2.4420940332,0.0446216758222,"154.0501@2.91",0.154441930622,154,2.91]
[2.8522068,"('metatlas', 'a634f4f5f2d84d24adb386c5d04630ea')",154,8822266,6,0.604907327595,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","metatlas","a634f4f5f2d84d24adb386c5d04630ea","3-Amino-4-hydroxybenzoic acid","[[52.4896, 54.2012, 59.5463, 61.8855, 63.7864, 66.5796, 70.1141, 71.9528, 99.509, 108.045, 109.053, 111.044, 123.132, 127.208, 136.039, 149.973, 153.042, 154.05, 155.054, 155.155], [1455.11, 1354.2, 1298.61, 1321.44, 1740.31, 1421.81, 1681.64, 25681.3, 1617.21, 1808.86, 2123.79, 2523.56, 1887.8, 1832.8, 8815.78, 2332.61, 9052.11, 116369.0, 1784.03, 3146.01]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"MRBKRZAPGUCWOS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)",null,1345,"ND","GenotypeAN2",-3574321.31905,1463629.68439,-2.4420940332,0.0446216758222,"154.0501@2.91",0.154441930622,154,2.91]
[2.1726267,"('nist', '1180732')",154,6415926,3,0.542231969427,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1180732,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1345,"ND","GenotypeAN2",-3574321.31905,1463629.68439,-2.4420940332,0.0446216758222,"154.0501@2.91",0.154441930622,154,2.91]
[2.3451434,"('metatlas', 'a634f4f5f2d84d24adb386c5d04630ea')",154,17221348,4,0.660776685155,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","metatlas","a634f4f5f2d84d24adb386c5d04630ea","3-Amino-4-hydroxybenzoic acid","[[52.4896, 54.2012, 59.5463, 61.8855, 63.7864, 66.5796, 70.1141, 71.9528, 99.509, 108.045, 109.053, 111.044, 123.132, 127.208, 136.039, 149.973, 153.042, 154.05, 155.054, 155.155], [1455.11, 1354.2, 1298.61, 1321.44, 1740.31, 1421.81, 1681.64, 25681.3, 1617.21, 1808.86, 2123.79, 2523.56, 1887.8, 1832.8, 8815.78, 2332.61, 9052.11, 116369.0, 1784.03, 3146.01]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"MRBKRZAPGUCWOS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)",null,1828,"ND","GenotypeAN2",-5391012.24555,1229744.06439,-4.38384896634,3.2193683926E-3,"154.0501@2.82",0.0257527526156,154,2.82]
[2.3109904,"('metatlas', 'a634f4f5f2d84d24adb386c5d04630ea')",154,15301386,3,0.575124060953,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","metatlas","a634f4f5f2d84d24adb386c5d04630ea","3-Amino-4-hydroxybenzoic acid","[[52.4896, 54.2012, 59.5463, 61.8855, 63.7864, 66.5796, 70.1141, 71.9528, 99.509, 108.045, 109.053, 111.044, 123.132, 127.208, 136.039, 149.973, 153.042, 154.05, 155.054, 155.155], [1455.11, 1354.2, 1298.61, 1321.44, 1740.31, 1421.81, 1681.64, 25681.3, 1617.21, 1808.86, 2123.79, 2523.56, 1887.8, 1832.8, 8815.78, 2332.61, 9052.11, 116369.0, 1784.03, 3146.01]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"MRBKRZAPGUCWOS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)",null,1828,"ND","GenotypeAN2",-5391012.24555,1229744.06439,-4.38384896634,3.2193683926E-3,"154.0501@2.82",0.0257527526156,154,2.82]
[4.7890358,"('nist', '1137042')",305,17777256,55,0.532700529928,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1137042,"15S-Hydroxy-8Z,11Z,13E-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"IUKXMNDGTWTNTP-RHDCIPCHSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+","CCCCCC(C=CC=CCC=CCCCCCCC(=O)O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[4.7890358,"('nist', '1137042')",305,17777256,55,0.532700529928,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1137042,"15S-Hydroxy-8Z,11Z,13E-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"IUKXMNDGTWTNTP-RHDCIPCHSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+","CCCCCC(C=CC=CCC=CCCCCCCC(=O)O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[4.7890358,"('nist', '1216091')",305,17777256,64,0.502487869643,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1216091,".omega.-3 Arachidonic acid",null,4,305.2475,"positive","[M+H]+","HCD",21,"Thermo Finnigan Velos Orbitrap",null,"C20H32O2",304.24023,"HQPCSDADVLFHHO-LTKCOYKYSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13H,2,5,8,11,14-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-","CCC=CCC=CCC=CCC=CCCCCCCC(=O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[4.7890358,"('nist', '1165083')",305,17777256,58,0.55880580914,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1165083,"Mesterolone",null,4,305.2475,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[4.7890358,"('nist', '1165083')",305,17777256,58,0.55880580914,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1165083,"Mesterolone",null,4,305.2475,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[4.7890358,"('nist', '1140215')",305,17777256,10,0.513243816814,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1140215,"15-OxoEDE",null,4,305.2475,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"QZCMHXPXGACWLJ-QWAPPMFBSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+","CCCCCC(=O)C=CC=CCCCCCCCCCC(=O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[7.6135961,"('nist', '1136988')",305,4334378.5,65,0.592639800355,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1136988,"8S-Hydroxy-9E,11Z,14Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"SKIQVURLERJJCK-SFULQBOPSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13+","CCCCCC=CCC=CC=CC(CCCCCCC(=O)O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[7.6135961,"('nist', '1136988')",305,4334378.5,65,0.592639800355,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1136988,"8S-Hydroxy-9E,11Z,14Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"SKIQVURLERJJCK-SFULQBOPSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13+","CCCCCC=CCC=CC=CC(CCCCCCC(=O)O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[7.6135961,"('nist', '1185241')",305,4334378.5,6,0.547605586144,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1185241,".alpha.-Pinene oxide",null,4,305.2475,"positive","[2M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C10H16O",152.120115,"NQFUSWIGRKFAHK-UHFFFAOYSA-N",null,null,8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[7.6135961,"('nist', '1140218')",305,4334378.5,55,0.607847114804,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1140218,"15-OxoEDE",null,4,305.2475,"positive","[M+H-H2O]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"QZCMHXPXGACWLJ-QWAPPMFBSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+","CCCCCC(=O)C=CC=CCCCCCCCCCC(=O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[7.6135961,"('nist', '1140218')",305,4334378.5,55,0.607847114804,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1140218,"15-OxoEDE",null,4,305.2475,"positive","[M+H-H2O]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"QZCMHXPXGACWLJ-QWAPPMFBSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+","CCCCCC(=O)C=CC=CCCCCCCCCCC(=O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[7.6135961,"('nist', '1165074')",305,4334378.5,53,0.544724991521,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1165074,"Mesterolone",null,4,305.2475,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[7.6135961,"('nist', '1140219')",305,4334378.5,48,0.537548845772,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1140219,"15-OxoEDE",null,4,305.2475,"positive","[M+H-H2O]+","HCD",30,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"QZCMHXPXGACWLJ-QWAPPMFBSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+","CCCCCC(=O)C=CC=CCCCCCCCCCC(=O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[7.6135961,"('nist', '1137041')",305,4334378.5,36,0.54847567435,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1137041,"15S-Hydroxy-8Z,11Z,13E-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"IUKXMNDGTWTNTP-RHDCIPCHSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+","CCCCCC(C=CC=CCC=CCCCCCCC(=O)O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[7.6135961,"('nist', '1140865')",305,4334378.5,55,0.539145187359,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1140865,"Stearidonic acid ethyl ester",null,4,305.2475,"positive","[M+H]+","HCD",30,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"RIDOSNBWMUADGT-AFSLFLIVSA-N","InChI=1S/C20H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12,14-15H,3-4,7,10,13,16-19H2,1-2H3/b6-5-,9-8-,12-11-,15-14-","CCC=CCC=CCC=CCC=CCCCCC(=O)OCC",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[7.6135961,"('nist', '1216089')",305,4334378.5,17,0.599574347759,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1216089,".omega.-3 Arachidonic acid",null,4,305.2475,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C20H32O2",304.24023,"HQPCSDADVLFHHO-LTKCOYKYSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13H,2,5,8,11,14-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-","CCC=CCC=CCC=CCC=CCCCCCCC(=O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[7.6135961,"('nist', '1142543')",305,4334378.5,66,0.525170560161,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1142543,"5S-Hydroxy-6E,8Z,11Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"LSADDRSUZRRBAN-SRMUOKRHSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)/b10-9-,13-12-,16-14+","CCCCCCCCC=CCC=CC=CC(CCCC(=O)O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[7.6135961,"('nist', '1140861')",305,4334378.5,8,0.596471396999,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1140861,"Stearidonic acid ethyl ester",null,4,305.2475,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"RIDOSNBWMUADGT-AFSLFLIVSA-N","InChI=1S/C20H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12,14-15H,3-4,7,10,13,16-19H2,1-2H3/b6-5-,9-8-,12-11-,15-14-","CCC=CCC=CCC=CCC=CCCCCC(=O)OCC",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[7.6135961,"('nist', '1216090')",305,4334378.5,44,0.540379862734,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1216090,".omega.-3 Arachidonic acid",null,4,305.2475,"positive","[M+H]+","HCD",15,"Thermo Finnigan Velos Orbitrap",null,"C20H32O2",304.24023,"HQPCSDADVLFHHO-LTKCOYKYSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13H,2,5,8,11,14-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-","CCC=CCC=CCC=CCC=CCCCCCCC(=O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[7.6135961,"('nist', '1140864')",305,4334378.5,63,0.573520788647,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1140864,"Stearidonic acid ethyl ester",null,4,305.2475,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"RIDOSNBWMUADGT-AFSLFLIVSA-N","InChI=1S/C20H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12,14-15H,3-4,7,10,13,16-19H2,1-2H3/b6-5-,9-8-,12-11-,15-14-","CCC=CCC=CCC=CCC=CCCCCC(=O)OCC",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[7.6135961,"('nist', '1133486')",305,4334378.5,40,0.583519242522,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1133486,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,305.2475,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[4.7878204,"('nist', '1136988')",305,15879589,59,0.511808990001,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1136988,"8S-Hydroxy-9E,11Z,14Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"SKIQVURLERJJCK-SFULQBOPSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13+","CCCCCC=CCC=CC=CC(CCCCCCC(=O)O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[4.7878204,"('nist', '1165072')",305,15879589,7,0.506252707108,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1165072,"Mesterolone",null,4,305.2475,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[4.7878204,"('nist', '1216091')",305,15879589,70,0.512159356707,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1216091,".omega.-3 Arachidonic acid",null,4,305.2475,"positive","[M+H]+","HCD",21,"Thermo Finnigan Velos Orbitrap",null,"C20H32O2",304.24023,"HQPCSDADVLFHHO-LTKCOYKYSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13H,2,5,8,11,14-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-","CCC=CCC=CCC=CCC=CCCCCCCC(=O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[4.7878204,"('nist', '1165075')",305,15879589,66,0.625629264917,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1165075,"Mesterolone",null,4,305.2475,"positive","[M+H]+","HCD",30,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[4.7878204,"('nist', '1165083')",305,15879589,61,0.582037849916,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1165083,"Mesterolone",null,4,305.2475,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[4.7878204,"('nist', '1133487')",305,15879589,68,0.515268649362,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1133487,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,305.2475,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[4.8092752,"('nist', '1165073')",305,6516326.5,58,0.606655588625,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1165073,"Mesterolone",null,4,305.2475,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[4.8092752,"('nist', '1165072')",305,6516326.5,7,0.511161759734,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1165072,"Mesterolone",null,4,305.2475,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[4.8092752,"('nist', '1140217')",305,6516326.5,56,0.529198082351,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1140217,"15-OxoEDE",null,4,305.2475,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"QZCMHXPXGACWLJ-QWAPPMFBSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+","CCCCCC(=O)C=CC=CCCCCCCCCCC(=O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[4.8092752,"('nist', '1165074')",305,6516326.5,66,0.680098777667,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1165074,"Mesterolone",null,4,305.2475,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[4.8092752,"('nist', '1142543')",305,6516326.5,61,0.50302585613,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1142543,"5S-Hydroxy-6E,8Z,11Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"LSADDRSUZRRBAN-SRMUOKRHSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)/b10-9-,13-12-,16-14+","CCCCCCCCC=CCC=CC=CC(CCCC(=O)O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[4.8092752,"('nist', '1133487')",305,6516326.5,68,0.517689285987,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1133487,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,305.2475,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[4.8163611,"('nist', '1136988')",305,5271826.5,58,0.51805867595,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1136988,"8S-Hydroxy-9E,11Z,14Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"SKIQVURLERJJCK-SFULQBOPSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13+","CCCCCC=CCC=CC=CC(CCCCCCC(=O)O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[4.8163611,"('nist', '1137042')",305,5271826.5,57,0.536376273277,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1137042,"15S-Hydroxy-8Z,11Z,13E-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"IUKXMNDGTWTNTP-RHDCIPCHSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+","CCCCCC(C=CC=CCC=CCCCCCCC(=O)O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[4.8163611,"('nist', '1140217')",305,5271826.5,54,0.540565302,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1140217,"15-OxoEDE",null,4,305.2475,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"QZCMHXPXGACWLJ-QWAPPMFBSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+","CCCCCC(=O)C=CC=CCCCCCCCCCC(=O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[4.8163611,"('nist', '1165074')",305,5271826.5,65,0.678511861196,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1165074,"Mesterolone",null,4,305.2475,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[4.8163611,"('nist', '1140863')",305,5271826.5,57,0.532279373047,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1140863,"Stearidonic acid ethyl ester",null,4,305.2475,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"RIDOSNBWMUADGT-AFSLFLIVSA-N","InChI=1S/C20H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12,14-15H,3-4,7,10,13,16-19H2,1-2H3/b6-5-,9-8-,12-11-,15-14-","CCC=CCC=CCC=CCC=CCCCCC(=O)OCC",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[4.8163611,"('nist', '1133488')",305,5271826.5,65,0.521012258517,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1133488,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,305.2475,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[3.8935226,"('nist', '1165073')",305,7681433,58,0.606418081648,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1165073,"Mesterolone",null,4,305.2475,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[3.8935226,"('nist', '1137042')",305,7681433,61,0.537295040682,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1137042,"15S-Hydroxy-8Z,11Z,13E-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"IUKXMNDGTWTNTP-RHDCIPCHSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+","CCCCCC(C=CC=CCC=CCCCCCCC(=O)O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[3.8935226,"('nist', '1216091')",305,7681433,74,0.508856784638,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1216091,".omega.-3 Arachidonic acid",null,4,305.2475,"positive","[M+H]+","HCD",21,"Thermo Finnigan Velos Orbitrap",null,"C20H32O2",304.24023,"HQPCSDADVLFHHO-LTKCOYKYSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13H,2,5,8,11,14-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-","CCC=CCC=CCC=CCC=CCCCCCCC(=O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[3.8935226,"('nist', '1137043')",305,7681433,59,0.506692555062,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1137043,"15S-Hydroxy-8Z,11Z,13E-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"IUKXMNDGTWTNTP-RHDCIPCHSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+","CCCCCC(C=CC=CCC=CCCCCCCC(=O)O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[3.8935226,"('nist', '1165074')",305,7681433,67,0.685299783153,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1165074,"Mesterolone",null,4,305.2475,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[3.8935226,"('nist', '1142543')",305,7681433,66,0.511349331537,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1142543,"5S-Hydroxy-6E,8Z,11Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"LSADDRSUZRRBAN-SRMUOKRHSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)/b10-9-,13-12-,16-14+","CCCCCCCCC=CCC=CC=CC(CCCC(=O)O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[3.8935226,"('nist', '1133488')",305,7681433,77,0.503432942565,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1133488,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,305.2475,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[4.7766813,"('nist', '1136988')",305,25468868,62,0.504624769696,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1136988,"8S-Hydroxy-9E,11Z,14Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"SKIQVURLERJJCK-SFULQBOPSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13+","CCCCCC=CCC=CC=CC(CCCCCCC(=O)O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[4.7766813,"('nist', '1140217')",305,25468868,59,0.543482901154,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1140217,"15-OxoEDE",null,4,305.2475,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"QZCMHXPXGACWLJ-QWAPPMFBSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+","CCCCCC(=O)C=CC=CCCCCCCCCCC(=O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[4.7766813,"('nist', '1137043')",305,25468868,59,0.501798504678,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1137043,"15S-Hydroxy-8Z,11Z,13E-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"IUKXMNDGTWTNTP-RHDCIPCHSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+","CCCCCC(C=CC=CCC=CCCCCCCC(=O)O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[4.7766813,"('nist', '1165074')",305,25468868,67,0.713784542727,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1165074,"Mesterolone",null,4,305.2475,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[4.7766813,"('nist', '1142543')",305,25468868,65,0.521980953248,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1142543,"5S-Hydroxy-6E,8Z,11Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"LSADDRSUZRRBAN-SRMUOKRHSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)/b10-9-,13-12-,16-14+","CCCCCCCCC=CCC=CC=CC(CCCC(=O)O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[4.7766813,"('nist', '1142543')",305,25468868,65,0.521980953248,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1142543,"5S-Hydroxy-6E,8Z,11Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"LSADDRSUZRRBAN-SRMUOKRHSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)/b10-9-,13-12-,16-14+","CCCCCCCCC=CCC=CC=CC(CCCC(=O)O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[4.7764072,"('nist', '1133489')",305,23640996,80,0.536733167922,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1133489,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,305.2475,"positive","[M+H]+","HCD",30,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[4.7764072,"('nist', '1136990')",305,23640996,53,0.548533872384,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1136990,"8S-Hydroxy-9E,11Z,14Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",30,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"SKIQVURLERJJCK-SFULQBOPSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13+","CCCCCC=CCC=CC=CC(CCCCCCC(=O)O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[4.7764072,"('nist', '1136990')",305,23640996,53,0.548533872384,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1136990,"8S-Hydroxy-9E,11Z,14Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",30,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"SKIQVURLERJJCK-SFULQBOPSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13+","CCCCCC=CCC=CC=CC(CCCCCCC(=O)O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[4.7764072,"('nist', '1140217')",305,23640996,55,0.510975614731,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1140217,"15-OxoEDE",null,4,305.2475,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"QZCMHXPXGACWLJ-QWAPPMFBSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+","CCCCCC(=O)C=CC=CCCCCCCCCCC(=O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[4.7764072,"('nist', '1133497')",305,23640996,60,0.547369495229,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1133497,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,305.2475,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[4.7764072,"('nist', '1133497')",305,23640996,60,0.547369495229,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1133497,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,305.2475,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[4.7764072,"('nist', '1165076')",305,23640996,65,0.62444520955,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1165076,"Mesterolone",null,4,305.2475,"positive","[M+H]+","HCD",39,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[4.7764072,"('nist', '1140227')",305,23640996,53,0.560097742479,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1140227,"15-OxoEDE",null,4,305.2475,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"QZCMHXPXGACWLJ-QWAPPMFBSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+","CCCCCC(=O)C=CC=CCCCCCCCCCC(=O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[4.7764072,"('nist', '1140227')",305,23640996,53,0.560097742479,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1140227,"15-OxoEDE",null,4,305.2475,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"QZCMHXPXGACWLJ-QWAPPMFBSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+","CCCCCC(=O)C=CC=CCCCCCCCCCC(=O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[4.7764072,"('nist', '1216094')",305,23640996,46,0.531447153848,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1216094,".omega.-3 Arachidonic acid",null,4,305.2475,"positive","[M+H]+","HCD",39,"Thermo Finnigan Velos Orbitrap",null,"C20H32O2",304.24023,"HQPCSDADVLFHHO-LTKCOYKYSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13H,2,5,8,11,14-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-","CCC=CCC=CCC=CCC=CCCCCCCC(=O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[4.7764072,"('nist', '1137052')",305,23640996,54,0.550157319548,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1137052,"15S-Hydroxy-8Z,11Z,13E-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"IUKXMNDGTWTNTP-RHDCIPCHSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+","CCCCCC(C=CC=CCC=CCCCCCCC(=O)O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[4.7764072,"('nist', '1216093')",305,23640996,55,0.544342959389,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1216093,".omega.-3 Arachidonic acid",null,4,305.2475,"positive","[M+H]+","HCD",33,"Thermo Finnigan Velos Orbitrap",null,"C20H32O2",304.24023,"HQPCSDADVLFHHO-LTKCOYKYSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13H,2,5,8,11,14-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-","CCC=CCC=CCC=CCC=CCCCCCCC(=O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[4.7764072,"('nist', '1136991')",305,23640996,40,0.559398252987,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1136991,"8S-Hydroxy-9E,11Z,14Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",39,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"SKIQVURLERJJCK-SFULQBOPSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13+","CCCCCC=CCC=CC=CC(CCCCCCC(=O)O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[4.7764072,"('nist', '1140864')",305,23640996,60,0.56694805879,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1140864,"Stearidonic acid ethyl ester",null,4,305.2475,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"RIDOSNBWMUADGT-AFSLFLIVSA-N","InChI=1S/C20H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12,14-15H,3-4,7,10,13,16-19H2,1-2H3/b6-5-,9-8-,12-11-,15-14-","CCC=CCC=CCC=CCC=CCCCCC(=O)OCC",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[4.7764072,"('nist', '1133488')",305,23640996,72,0.573442931593,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1133488,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,305.2475,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[7.6117865,"('nist', '1185241')",305,3239904.75,8,0.660750966864,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1185241,".alpha.-Pinene oxide",null,4,305.2475,"positive","[2M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C10H16O",152.120115,"NQFUSWIGRKFAHK-UHFFFAOYSA-N",null,null,6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[7.6117865,"('nist', '1137042')",305,3239904.75,55,0.578442507233,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1137042,"15S-Hydroxy-8Z,11Z,13E-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"IUKXMNDGTWTNTP-RHDCIPCHSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+","CCCCCC(C=CC=CCC=CCCCCCCC(=O)O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[7.6117865,"('nist', '1216091')",305,3239904.75,62,0.555433169218,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1216091,".omega.-3 Arachidonic acid",null,4,305.2475,"positive","[M+H]+","HCD",21,"Thermo Finnigan Velos Orbitrap",null,"C20H32O2",304.24023,"HQPCSDADVLFHHO-LTKCOYKYSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13H,2,5,8,11,14-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-","CCC=CCC=CCC=CCC=CCCCCCCC(=O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[7.6117865,"('nist', '1137043')",305,3239904.75,50,0.519095135611,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1137043,"15S-Hydroxy-8Z,11Z,13E-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"IUKXMNDGTWTNTP-RHDCIPCHSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+","CCCCCC(C=CC=CCC=CCCCCCCC(=O)O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[7.6117865,"('nist', '1140216')",305,3239904.75,29,0.58008883232,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1140216,"15-OxoEDE",null,4,305.2475,"positive","[M+H-H2O]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"QZCMHXPXGACWLJ-QWAPPMFBSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+","CCCCCC(=O)C=CC=CCCCCCCCCCC(=O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[7.6117865,"('nist', '1142541')",305,3239904.75,10,0.668826216364,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1142541,"5S-Hydroxy-6E,8Z,11Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"LSADDRSUZRRBAN-SRMUOKRHSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)/b10-9-,13-12-,16-14+","CCCCCCCCC=CCC=CC=CC(CCCC(=O)O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[7.6117865,"('nist', '1216089')",305,3239904.75,17,0.676758987062,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1216089,".omega.-3 Arachidonic acid",null,4,305.2475,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C20H32O2",304.24023,"HQPCSDADVLFHHO-LTKCOYKYSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13H,2,5,8,11,14-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-","CCC=CCC=CCC=CCC=CCCCCCCC(=O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[7.6117865,"('nist', '1140861')",305,3239904.75,8,0.692110239309,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1140861,"Stearidonic acid ethyl ester",null,4,305.2475,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"RIDOSNBWMUADGT-AFSLFLIVSA-N","InChI=1S/C20H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12,14-15H,3-4,7,10,13,16-19H2,1-2H3/b6-5-,9-8-,12-11-,15-14-","CCC=CCC=CCC=CCC=CCCCCC(=O)OCC",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[7.6117865,"('nist', '1133487')",305,3239904.75,62,0.556239481145,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1133487,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,305.2475,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[7.6117865,"('nist', '1140862')",305,3239904.75,26,0.630470051426,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1140862,"Stearidonic acid ethyl ester",null,4,305.2475,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"RIDOSNBWMUADGT-AFSLFLIVSA-N","InChI=1S/C20H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12,14-15H,3-4,7,10,13,16-19H2,1-2H3/b6-5-,9-8-,12-11-,15-14-","CCC=CCC=CCC=CCC=CCCCCC(=O)OCC",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[7.6081783,"('nist', '1136988')",305,2966067,53,0.603870919466,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","nist",1136988,"8S-Hydroxy-9E,11Z,14Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"SKIQVURLERJJCK-SFULQBOPSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13+","CCCCCC=CCC=CC=CC(CCCCCCC(=O)O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[7.6081783,"('nist', '1216092')",305,2966067,51,0.540699896644,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","nist",1216092,".omega.-3 Arachidonic acid",null,4,305.2475,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C20H32O2",304.24023,"HQPCSDADVLFHHO-LTKCOYKYSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13H,2,5,8,11,14-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-","CCC=CCC=CCC=CCC=CCCCCCCC(=O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[7.6081783,"('nist', '1137042')",305,2966067,53,0.592437056786,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","nist",1137042,"15S-Hydroxy-8Z,11Z,13E-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"IUKXMNDGTWTNTP-RHDCIPCHSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+","CCCCCC(C=CC=CCC=CCCCCCCC(=O)O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[7.6081783,"('nist', '1140218')",305,2966067,46,0.615001754043,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","nist",1140218,"15-OxoEDE",null,4,305.2475,"positive","[M+H-H2O]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"QZCMHXPXGACWLJ-QWAPPMFBSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+","CCCCCC(=O)C=CC=CCCCCCCCCCC(=O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[7.6081783,"('nist', '1140217')",305,2966067,46,0.604199019063,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","nist",1140217,"15-OxoEDE",null,4,305.2475,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"QZCMHXPXGACWLJ-QWAPPMFBSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+","CCCCCC(=O)C=CC=CCCCCCCCCCC(=O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[7.6081783,"('nist', '1185242')",305,2966067,14,0.548109446212,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","nist",1185242,".alpha.-Pinene oxide",null,4,305.2475,"positive","[2M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H16O",152.120115,"NQFUSWIGRKFAHK-UHFFFAOYSA-N",null,null,6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[7.6081783,"('nist', '1140216')",305,2966067,28,0.54775562797,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","nist",1140216,"15-OxoEDE",null,4,305.2475,"positive","[M+H-H2O]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"QZCMHXPXGACWLJ-QWAPPMFBSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+","CCCCCC(=O)C=CC=CCCCCCCCCCC(=O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[7.6081783,"('nist', '1137044')",305,2966067,48,0.516612702587,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","nist",1137044,"15S-Hydroxy-8Z,11Z,13E-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",30,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"IUKXMNDGTWTNTP-RHDCIPCHSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+","CCCCCC(C=CC=CCC=CCCCCCCC(=O)O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[7.6081783,"('nist', '1142541')",305,2966067,10,0.583173269048,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","nist",1142541,"5S-Hydroxy-6E,8Z,11Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"LSADDRSUZRRBAN-SRMUOKRHSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)/b10-9-,13-12-,16-14+","CCCCCCCCC=CCC=CC=CC(CCCC(=O)O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[7.6081783,"('nist', '1216089')",305,2966067,13,0.60488527881,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","nist",1216089,".omega.-3 Arachidonic acid",null,4,305.2475,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C20H32O2",304.24023,"HQPCSDADVLFHHO-LTKCOYKYSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13H,2,5,8,11,14-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-","CCC=CCC=CCC=CCC=CCCCCCCC(=O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[7.6081783,"('nist', '1142542')",305,2966067,41,0.516794819859,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","nist",1142542,"5S-Hydroxy-6E,8Z,11Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"LSADDRSUZRRBAN-SRMUOKRHSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)/b10-9-,13-12-,16-14+","CCCCCCCCC=CCC=CC=CC(CCCC(=O)O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[7.6081783,"('nist', '1140215')",305,2966067,10,0.582325346286,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","nist",1140215,"15-OxoEDE",null,4,305.2475,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"QZCMHXPXGACWLJ-QWAPPMFBSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+","CCCCCC(=O)C=CC=CCCCCCCCCCC(=O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[7.6081783,"('nist', '1216090')",305,2966067,33,0.551711855312,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","nist",1216090,".omega.-3 Arachidonic acid",null,4,305.2475,"positive","[M+H]+","HCD",15,"Thermo Finnigan Velos Orbitrap",null,"C20H32O2",304.24023,"HQPCSDADVLFHHO-LTKCOYKYSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13H,2,5,8,11,14-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-","CCC=CCC=CCC=CCC=CCCCCCCC(=O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[7.6081783,"('nist', '1133488')",305,2966067,57,0.547528975727,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","nist",1133488,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,305.2475,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[7.6081783,"('nist', '1136987')",305,2966067,33,0.584039615774,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","nist",1136987,"8S-Hydroxy-9E,11Z,14Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"SKIQVURLERJJCK-SFULQBOPSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13+","CCCCCC=CCC=CC=CC(CCCCCCC(=O)O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[6.6758057,"('nist', '1165073')",305,2024758.625,48,0.632539444033,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1165073,"Mesterolone",null,4,305.2475,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[6.6758057,"('nist', '1185241')",305,2024758.625,9,0.639050761996,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1185241,".alpha.-Pinene oxide",null,4,305.2475,"positive","[2M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C10H16O",152.120115,"NQFUSWIGRKFAHK-UHFFFAOYSA-N",null,null,5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[6.6758057,"('nist', '1140218')",305,2024758.625,63,0.551819361366,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1140218,"15-OxoEDE",null,4,305.2475,"positive","[M+H-H2O]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"QZCMHXPXGACWLJ-QWAPPMFBSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+","CCCCCC(=O)C=CC=CCCCCCCCCCC(=O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[6.6758057,"('nist', '1140217')",305,2024758.625,58,0.615313708579,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1140217,"15-OxoEDE",null,4,305.2475,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"QZCMHXPXGACWLJ-QWAPPMFBSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+","CCCCCC(=O)C=CC=CCCCCCCCCCC(=O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[6.6758057,"('nist', '1133497')",305,2024758.625,74,0.525531670354,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1133497,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,305.2475,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[6.6758057,"('nist', '1137041')",305,2024758.625,38,0.650715916842,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1137041,"15S-Hydroxy-8Z,11Z,13E-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"IUKXMNDGTWTNTP-RHDCIPCHSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+","CCCCCC(C=CC=CCC=CCCCCCCC(=O)O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[6.6758057,"('nist', '1140863')",305,2024758.625,61,0.625658072252,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1140863,"Stearidonic acid ethyl ester",null,4,305.2475,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"RIDOSNBWMUADGT-AFSLFLIVSA-N","InChI=1S/C20H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12,14-15H,3-4,7,10,13,16-19H2,1-2H3/b6-5-,9-8-,12-11-,15-14-","CCC=CCC=CCC=CCC=CCCCCC(=O)OCC",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[6.6758057,"('nist', '1216089')",305,2024758.625,18,0.645155056747,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1216089,".omega.-3 Arachidonic acid",null,4,305.2475,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C20H32O2",304.24023,"HQPCSDADVLFHHO-LTKCOYKYSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13H,2,5,8,11,14-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-","CCC=CCC=CCC=CCC=CCCCCCCC(=O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[6.6758057,"('nist', '1140861')",305,2024758.625,9,0.669644633574,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1140861,"Stearidonic acid ethyl ester",null,4,305.2475,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"RIDOSNBWMUADGT-AFSLFLIVSA-N","InChI=1S/C20H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12,14-15H,3-4,7,10,13,16-19H2,1-2H3/b6-5-,9-8-,12-11-,15-14-","CCC=CCC=CCC=CCC=CCCCCC(=O)OCC",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[6.6758057,"('nist', '1140861')",305,2024758.625,9,0.669644633574,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1140861,"Stearidonic acid ethyl ester",null,4,305.2475,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"RIDOSNBWMUADGT-AFSLFLIVSA-N","InChI=1S/C20H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12,14-15H,3-4,7,10,13,16-19H2,1-2H3/b6-5-,9-8-,12-11-,15-14-","CCC=CCC=CCC=CCC=CCCCCC(=O)OCC",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[6.6758057,"('nist', '1216090')",305,2024758.625,52,0.567588474512,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1216090,".omega.-3 Arachidonic acid",null,4,305.2475,"positive","[M+H]+","HCD",15,"Thermo Finnigan Velos Orbitrap",null,"C20H32O2",304.24023,"HQPCSDADVLFHHO-LTKCOYKYSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13H,2,5,8,11,14-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-","CCC=CCC=CCC=CCC=CCCCCCCC(=O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[6.6758057,"('nist', '1133488')",305,2024758.625,81,0.661948298442,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1133488,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,305.2475,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[6.6758057,"('nist', '1136987')",305,2024758.625,39,0.677863475593,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1136987,"8S-Hydroxy-9E,11Z,14Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"SKIQVURLERJJCK-SFULQBOPSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13+","CCCCCC=CCC=CC=CC(CCCCCCC(=O)O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[6.6893821,"('nist', '1136988')",305,1757138.75,57,0.554344397727,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1136988,"8S-Hydroxy-9E,11Z,14Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"SKIQVURLERJJCK-SFULQBOPSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13+","CCCCCC=CCC=CC=CC(CCCCCCC(=O)O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[6.6893821,"('nist', '1185241')",305,1757138.75,6,0.518771643223,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1185241,".alpha.-Pinene oxide",null,4,305.2475,"positive","[2M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C10H16O",152.120115,"NQFUSWIGRKFAHK-UHFFFAOYSA-N",null,null,6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[6.6893821,"('nist', '1185241')",305,1757138.75,6,0.518771643223,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1185241,".alpha.-Pinene oxide",null,4,305.2475,"positive","[2M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C10H16O",152.120115,"NQFUSWIGRKFAHK-UHFFFAOYSA-N",null,null,8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[6.6893821,"('nist', '1140217')",305,1757138.75,46,0.515683106955,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1140217,"15-OxoEDE",null,4,305.2475,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"QZCMHXPXGACWLJ-QWAPPMFBSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+","CCCCCC(=O)C=CC=CCCCCCCCCCC(=O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[6.6893821,"('nist', '1140866')",305,1757138.75,51,0.509677879065,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1140866,"Stearidonic acid ethyl ester",null,4,305.2475,"positive","[M+H]+","HCD",39,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"RIDOSNBWMUADGT-AFSLFLIVSA-N","InChI=1S/C20H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12,14-15H,3-4,7,10,13,16-19H2,1-2H3/b6-5-,9-8-,12-11-,15-14-","CCC=CCC=CCC=CCC=CCCCCC(=O)OCC",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[6.6893821,"('nist', '1185242')",305,1757138.75,14,0.501039287483,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1185242,".alpha.-Pinene oxide",null,4,305.2475,"positive","[2M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H16O",152.120115,"NQFUSWIGRKFAHK-UHFFFAOYSA-N",null,null,5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[6.6893821,"('nist', '1137041')",305,1757138.75,34,0.502498441614,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1137041,"15S-Hydroxy-8Z,11Z,13E-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"IUKXMNDGTWTNTP-RHDCIPCHSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+","CCCCCC(C=CC=CCC=CCCCCCCC(=O)O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[6.6893821,"('nist', '1140863')",305,1757138.75,50,0.50692379929,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1140863,"Stearidonic acid ethyl ester",null,4,305.2475,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"RIDOSNBWMUADGT-AFSLFLIVSA-N","InChI=1S/C20H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12,14-15H,3-4,7,10,13,16-19H2,1-2H3/b6-5-,9-8-,12-11-,15-14-","CCC=CCC=CCC=CCC=CCCCCC(=O)OCC",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[6.6893821,"('nist', '1142541')",305,1757138.75,10,0.520079766699,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1142541,"5S-Hydroxy-6E,8Z,11Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"LSADDRSUZRRBAN-SRMUOKRHSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)/b10-9-,13-12-,16-14+","CCCCCCCCC=CCC=CC=CC(CCCC(=O)O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[6.6893821,"('nist', '1142543')",305,1757138.75,59,0.567927291479,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1142543,"5S-Hydroxy-6E,8Z,11Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"LSADDRSUZRRBAN-SRMUOKRHSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)/b10-9-,13-12-,16-14+","CCCCCCCCC=CCC=CC=CC(CCCC(=O)O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[6.6893821,"('nist', '1140861')",305,1757138.75,8,0.502939403134,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1140861,"Stearidonic acid ethyl ester",null,4,305.2475,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"RIDOSNBWMUADGT-AFSLFLIVSA-N","InChI=1S/C20H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12,14-15H,3-4,7,10,13,16-19H2,1-2H3/b6-5-,9-8-,12-11-,15-14-","CCC=CCC=CCC=CCC=CCCCCC(=O)OCC",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[6.6893821,"('nist', '1133487')",305,1757138.75,58,0.5769757769,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1133487,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,305.2475,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[6.6893821,"('nist', '1140862')",305,1757138.75,28,0.506948167686,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1140862,"Stearidonic acid ethyl ester",null,4,305.2475,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"RIDOSNBWMUADGT-AFSLFLIVSA-N","InChI=1S/C20H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12,14-15H,3-4,7,10,13,16-19H2,1-2H3/b6-5-,9-8-,12-11-,15-14-","CCC=CCC=CCC=CCC=CCCCCC(=O)OCC",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[6.6893821,"('nist', '1137045')",305,1757138.75,45,0.502209553206,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1137045,"15S-Hydroxy-8Z,11Z,13E-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",39,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"IUKXMNDGTWTNTP-RHDCIPCHSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+","CCCCCC(C=CC=CCC=CCCCCCCC(=O)O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[6.6893821,"('nist', '1136987')",305,1757138.75,33,0.514565464246,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1136987,"8S-Hydroxy-9E,11Z,14Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"SKIQVURLERJJCK-SFULQBOPSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13+","CCCCCC=CCC=CC=CC(CCCCCCC(=O)O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[6.4912192,"('nist', '1165073')",305,3678918.5,61,0.645247070064,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1165073,"Mesterolone",null,4,305.2475,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[6.4912192,"('nist', '1137042')",305,3678918.5,62,0.533597688343,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1137042,"15S-Hydroxy-8Z,11Z,13E-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"IUKXMNDGTWTNTP-RHDCIPCHSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+","CCCCCC(C=CC=CCC=CCCCCCCC(=O)O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[6.4912192,"('nist', '1140217')",305,3678918.5,62,0.552562832755,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1140217,"15-OxoEDE",null,4,305.2475,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"QZCMHXPXGACWLJ-QWAPPMFBSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+","CCCCCC(=O)C=CC=CCCCCCCCCCC(=O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[6.4912192,"('nist', '1137043')",305,3678918.5,60,0.509033584646,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1137043,"15S-Hydroxy-8Z,11Z,13E-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"IUKXMNDGTWTNTP-RHDCIPCHSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+","CCCCCC(C=CC=CCC=CCCCCCCC(=O)O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[6.4912192,"('nist', '1185242')",305,3678918.5,21,0.508497716355,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1185242,".alpha.-Pinene oxide",null,4,305.2475,"positive","[2M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H16O",152.120115,"NQFUSWIGRKFAHK-UHFFFAOYSA-N",null,null,6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[6.4912192,"('nist', '1165076')",305,3678918.5,69,0.508056455726,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1165076,"Mesterolone",null,4,305.2475,"positive","[M+H]+","HCD",39,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[6.4912192,"('nist', '1140216')",305,3678918.5,31,0.520973125114,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1140216,"15-OxoEDE",null,4,305.2475,"positive","[M+H-H2O]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"QZCMHXPXGACWLJ-QWAPPMFBSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+","CCCCCC(=O)C=CC=CCCCCCCCCCC(=O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[6.4912192,"('nist', '1142541')",305,3678918.5,8,0.541732280207,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1142541,"5S-Hydroxy-6E,8Z,11Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"LSADDRSUZRRBAN-SRMUOKRHSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)/b10-9-,13-12-,16-14+","CCCCCCCCC=CCC=CC=CC(CCCC(=O)O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[6.4912192,"('nist', '1136989')",305,3678918.5,64,0.506034506136,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1136989,"8S-Hydroxy-9E,11Z,14Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"SKIQVURLERJJCK-SFULQBOPSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13+","CCCCCC=CCC=CC=CC(CCCCCCC(=O)O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[6.4912192,"('nist', '1140215')",305,3678918.5,10,0.552412785509,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1140215,"15-OxoEDE",null,4,305.2475,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"QZCMHXPXGACWLJ-QWAPPMFBSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+","CCCCCC(=O)C=CC=CCCCCCCCCCC(=O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[6.4912192,"('nist', '1133487')",305,3678918.5,75,0.527390858887,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1133487,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,305.2475,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[6.4912192,"('nist', '1140862')",305,3678918.5,30,0.5145611499,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1140862,"Stearidonic acid ethyl ester",null,4,305.2475,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"RIDOSNBWMUADGT-AFSLFLIVSA-N","InChI=1S/C20H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12,14-15H,3-4,7,10,13,16-19H2,1-2H3/b6-5-,9-8-,12-11-,15-14-","CCC=CCC=CCC=CCC=CCCCCC(=O)OCC",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[6.4912192,"('nist', '1133486')",305,3678918.5,37,0.552198958178,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1133486,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,305.2475,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[6.6655132,"('nist', '1136988')",305,5993515.5,57,0.591774250556,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1136988,"8S-Hydroxy-9E,11Z,14Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"SKIQVURLERJJCK-SFULQBOPSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13+","CCCCCC=CCC=CC=CC(CCCCCCC(=O)O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[6.6655132,"('nist', '1185241')",305,5993515.5,8,0.617294548824,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1185241,".alpha.-Pinene oxide",null,4,305.2475,"positive","[2M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C10H16O",152.120115,"NQFUSWIGRKFAHK-UHFFFAOYSA-N",null,null,8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[6.6655132,"('nist', '1165072')",305,5993515.5,7,0.698337469329,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1165072,"Mesterolone",null,4,305.2475,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
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[6.6655132,"('nist', '1137043')",305,5993515.5,53,0.528960072409,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1137043,"15S-Hydroxy-8Z,11Z,13E-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"IUKXMNDGTWTNTP-RHDCIPCHSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+","CCCCCC(C=CC=CCC=CCCCCCCC(=O)O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[6.6655132,"('nist', '1185242')",305,5993515.5,17,0.560585907985,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1185242,".alpha.-Pinene oxide",null,4,305.2475,"positive","[2M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H16O",152.120115,"NQFUSWIGRKFAHK-UHFFFAOYSA-N",null,null,5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[6.6655132,"('nist', '1137041')",305,5993515.5,33,0.638235033126,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1137041,"15S-Hydroxy-8Z,11Z,13E-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"IUKXMNDGTWTNTP-RHDCIPCHSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+","CCCCCC(C=CC=CCC=CCCCCCCC(=O)O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[6.6655132,"('nist', '1216089')",305,5993515.5,11,0.670908802951,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1216089,".omega.-3 Arachidonic acid",null,4,305.2475,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C20H32O2",304.24023,"HQPCSDADVLFHHO-LTKCOYKYSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13H,2,5,8,11,14-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-","CCC=CCC=CCC=CCC=CCCCCCCC(=O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[6.6655132,"('nist', '1142542')",305,5993515.5,37,0.604407455723,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1142542,"5S-Hydroxy-6E,8Z,11Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"LSADDRSUZRRBAN-SRMUOKRHSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)/b10-9-,13-12-,16-14+","CCCCCCCCC=CCC=CC=CC(CCCC(=O)O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[6.6655132,"('nist', '1140861')",305,5993515.5,8,0.65733517746,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1140861,"Stearidonic acid ethyl ester",null,4,305.2475,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"RIDOSNBWMUADGT-AFSLFLIVSA-N","InChI=1S/C20H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12,14-15H,3-4,7,10,13,16-19H2,1-2H3/b6-5-,9-8-,12-11-,15-14-","CCC=CCC=CCC=CCC=CCCCCC(=O)OCC",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
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[6.6655132,"('nist', '1133486')",305,5993515.5,33,0.630929074244,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1133486,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,305.2475,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[6.6655132,"('nist', '1136987')",305,5993515.5,31,0.680190943314,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1136987,"8S-Hydroxy-9E,11Z,14Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"SKIQVURLERJJCK-SFULQBOPSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13+","CCCCCC=CCC=CC=CC(CCCCCCC(=O)O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[7.2833675,"('nist', '1165073')",305,1701307.125,53,0.600555988043,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1165073,"Mesterolone",null,4,305.2475,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[7.2833675,"('nist', '1140218')",305,1701307.125,51,0.597927658996,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1140218,"15-OxoEDE",null,4,305.2475,"positive","[M+H-H2O]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"QZCMHXPXGACWLJ-QWAPPMFBSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+","CCCCCC(=O)C=CC=CCCCCCCCCCC(=O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[7.2833675,"('nist', '1216091')",305,1701307.125,56,0.515113873128,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1216091,".omega.-3 Arachidonic acid",null,4,305.2475,"positive","[M+H]+","HCD",21,"Thermo Finnigan Velos Orbitrap",null,"C20H32O2",304.24023,"HQPCSDADVLFHHO-LTKCOYKYSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13H,2,5,8,11,14-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-","CCC=CCC=CCC=CCC=CCCCCCCC(=O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[7.2833675,"('nist', '1165075')",305,1701307.125,59,0.572186605492,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1165075,"Mesterolone",null,4,305.2475,"positive","[M+H]+","HCD",30,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[7.2833675,"('nist', '1165083')",305,1701307.125,53,0.503082221593,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1165083,"Mesterolone",null,4,305.2475,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[7.2833675,"('nist', '1165083')",305,1701307.125,53,0.503082221593,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1165083,"Mesterolone",null,4,305.2475,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[7.2833675,"('nist', '1142541')",305,1701307.125,8,0.588381081663,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1142541,"5S-Hydroxy-6E,8Z,11Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"LSADDRSUZRRBAN-SRMUOKRHSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)/b10-9-,13-12-,16-14+","CCCCCCCCC=CCC=CC=CC(CCCC(=O)O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[7.2833675,"('nist', '1142543')",305,1701307.125,53,0.53905678968,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1142543,"5S-Hydroxy-6E,8Z,11Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"LSADDRSUZRRBAN-SRMUOKRHSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)/b10-9-,13-12-,16-14+","CCCCCCCCC=CCC=CC=CC(CCCC(=O)O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[7.2833675,"('nist', '1142542')",305,1701307.125,35,0.545295783146,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1142542,"5S-Hydroxy-6E,8Z,11Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"LSADDRSUZRRBAN-SRMUOKRHSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)/b10-9-,13-12-,16-14+","CCCCCCCCC=CCC=CC=CC(CCCC(=O)O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[7.2833675,"('nist', '1133487')",305,1701307.125,57,0.598502281272,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1133487,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,305.2475,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[7.2833675,"('nist', '1140864')",305,1701307.125,54,0.525417427792,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1140864,"Stearidonic acid ethyl ester",null,4,305.2475,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"RIDOSNBWMUADGT-AFSLFLIVSA-N","InChI=1S/C20H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12,14-15H,3-4,7,10,13,16-19H2,1-2H3/b6-5-,9-8-,12-11-,15-14-","CCC=CCC=CCC=CCC=CCCCCC(=O)OCC",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[7.2833675,"('nist', '1133488')",305,1701307.125,59,0.568400476644,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1133488,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,305.2475,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[6.4909695,"('nist', '1133489')",305,3214815,75,0.542079846783,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1133489,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,305.2475,"positive","[M+H]+","HCD",30,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[6.4909695,"('nist', '1165073')",305,3214815,58,0.559687010694,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1165073,"Mesterolone",null,4,305.2475,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[6.4909695,"('nist', '1216092')",305,3214815,65,0.519843886893,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1216092,".omega.-3 Arachidonic acid",null,4,305.2475,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C20H32O2",304.24023,"HQPCSDADVLFHHO-LTKCOYKYSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13H,2,5,8,11,14-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-","CCC=CCC=CCC=CCC=CCCCCCCC(=O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[6.4909695,"('nist', '1140217')",305,3214815,57,0.511167345022,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1140217,"15-OxoEDE",null,4,305.2475,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"QZCMHXPXGACWLJ-QWAPPMFBSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+","CCCCCC(=O)C=CC=CCCCCCCCCCC(=O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[6.4909695,"('nist', '1137043')",305,3214815,62,0.536083759703,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1137043,"15S-Hydroxy-8Z,11Z,13E-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"IUKXMNDGTWTNTP-RHDCIPCHSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+","CCCCCC(C=CC=CCC=CCCCCCCC(=O)O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[6.4909695,"('nist', '1165074')",305,3214815,68,0.612729911783,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1165074,"Mesterolone",null,4,305.2475,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[6.4909695,"('nist', '1140219')",305,3214815,60,0.57059025939,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1140219,"15-OxoEDE",null,4,305.2475,"positive","[M+H-H2O]+","HCD",30,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"QZCMHXPXGACWLJ-QWAPPMFBSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+","CCCCCC(=O)C=CC=CCCCCCCCCCC(=O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[6.4909695,"('nist', '1140227')",305,3214815,57,0.505054934278,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1140227,"15-OxoEDE",null,4,305.2475,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"QZCMHXPXGACWLJ-QWAPPMFBSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+","CCCCCC(=O)C=CC=CCCCCCCCCCC(=O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[6.4909695,"('nist', '1136989')",305,3214815,66,0.523673288141,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1136989,"8S-Hydroxy-9E,11Z,14Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"SKIQVURLERJJCK-SFULQBOPSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13+","CCCCCC=CCC=CC=CC(CCCCCCC(=O)O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[6.4909695,"('nist', '1142545')",305,3214815,66,0.515159298955,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1142545,"5S-Hydroxy-6E,8Z,11Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",30,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"LSADDRSUZRRBAN-SRMUOKRHSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)/b10-9-,13-12-,16-14+","CCCCCCCCC=CCC=CC=CC(CCCC(=O)O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[6.4909695,"('nist', '1142544')",305,3214815,68,0.520053248208,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1142544,"5S-Hydroxy-6E,8Z,11Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"LSADDRSUZRRBAN-SRMUOKRHSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)/b10-9-,13-12-,16-14+","CCCCCCCCC=CCC=CC=CC(CCCC(=O)O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[6.4909695,"('nist', '1140220')",305,3214815,43,0.512089904843,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1140220,"15-OxoEDE",null,4,305.2475,"positive","[M+H-H2O]+","HCD",39,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"QZCMHXPXGACWLJ-QWAPPMFBSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+","CCCCCC(=O)C=CC=CCCCCCCCCCC(=O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[6.4909695,"('nist', '1137045')",305,3214815,44,0.514370742651,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1137045,"15S-Hydroxy-8Z,11Z,13E-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",39,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"IUKXMNDGTWTNTP-RHDCIPCHSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+","CCCCCC(C=CC=CCC=CCCCCCCC(=O)O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[6.4909695,"('nist', '1133490')",305,3214815,62,0.532286003724,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1133490,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,305.2475,"positive","[M+H]+","HCD",39,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[6.6672553,"('nist', '1165073')",305,5221912.5,51,0.558167978154,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1165073,"Mesterolone",null,4,305.2475,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[6.6672553,"('nist', '1216092')",305,5221912.5,59,0.534051598461,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1216092,".omega.-3 Arachidonic acid",null,4,305.2475,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C20H32O2",304.24023,"HQPCSDADVLFHHO-LTKCOYKYSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13H,2,5,8,11,14-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-","CCC=CCC=CCC=CCC=CCCCCCCC(=O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[6.6672553,"('nist', '1137042')",305,5221912.5,55,0.586557242236,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1137042,"15S-Hydroxy-8Z,11Z,13E-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"IUKXMNDGTWTNTP-RHDCIPCHSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+","CCCCCC(C=CC=CCC=CCCCCCCC(=O)O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[6.6672553,"('nist', '1140218')",305,5221912.5,58,0.583218649273,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1140218,"15-OxoEDE",null,4,305.2475,"positive","[M+H-H2O]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"QZCMHXPXGACWLJ-QWAPPMFBSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+","CCCCCC(=O)C=CC=CCCCCCCCCCC(=O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[6.6672553,"('nist', '1140217')",305,5221912.5,52,0.555146929355,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1140217,"15-OxoEDE",null,4,305.2475,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"QZCMHXPXGACWLJ-QWAPPMFBSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+","CCCCCC(=O)C=CC=CCCCCCCCCCC(=O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[6.6672553,"('nist', '1140866')",305,5221912.5,55,0.54500554461,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1140866,"Stearidonic acid ethyl ester",null,4,305.2475,"positive","[M+H]+","HCD",39,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"RIDOSNBWMUADGT-AFSLFLIVSA-N","InChI=1S/C20H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12,14-15H,3-4,7,10,13,16-19H2,1-2H3/b6-5-,9-8-,12-11-,15-14-","CCC=CCC=CCC=CCC=CCCCCC(=O)OCC",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[6.6672553,"('nist', '1165074')",305,5221912.5,61,0.566392118979,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1165074,"Mesterolone",null,4,305.2475,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[6.6672553,"('nist', '1140219')",305,5221912.5,56,0.582336173327,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1140219,"15-OxoEDE",null,4,305.2475,"positive","[M+H-H2O]+","HCD",30,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"QZCMHXPXGACWLJ-QWAPPMFBSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+","CCCCCC(=O)C=CC=CCCCCCCCCCC(=O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[6.6672553,"('nist', '1137044')",305,5221912.5,59,0.557542084195,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1137044,"15S-Hydroxy-8Z,11Z,13E-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",30,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"IUKXMNDGTWTNTP-RHDCIPCHSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+","CCCCCC(C=CC=CCC=CCCCCCCC(=O)O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[6.6672553,"('nist', '1140865')",305,5221912.5,61,0.546613352475,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1140865,"Stearidonic acid ethyl ester",null,4,305.2475,"positive","[M+H]+","HCD",30,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"RIDOSNBWMUADGT-AFSLFLIVSA-N","InChI=1S/C20H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12,14-15H,3-4,7,10,13,16-19H2,1-2H3/b6-5-,9-8-,12-11-,15-14-","CCC=CCC=CCC=CCC=CCCCCC(=O)OCC",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[6.6672553,"('nist', '1136989')",305,5221912.5,60,0.57747475297,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1136989,"8S-Hydroxy-9E,11Z,14Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"SKIQVURLERJJCK-SFULQBOPSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13+","CCCCCC=CCC=CC=CC(CCCCCCC(=O)O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[6.6672553,"('nist', '1142542')",305,5221912.5,36,0.546210766136,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1142542,"5S-Hydroxy-6E,8Z,11Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"LSADDRSUZRRBAN-SRMUOKRHSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)/b10-9-,13-12-,16-14+","CCCCCCCCC=CCC=CC=CC(CCCC(=O)O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[6.6672553,"('nist', '1140215')",305,5221912.5,10,0.551411826707,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1140215,"15-OxoEDE",null,4,305.2475,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"QZCMHXPXGACWLJ-QWAPPMFBSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+","CCCCCC(=O)C=CC=CCCCCCCCCCC(=O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[6.6672553,"('nist', '1136991')",305,5221912.5,45,0.520586397291,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1136991,"8S-Hydroxy-9E,11Z,14Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",39,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"SKIQVURLERJJCK-SFULQBOPSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13+","CCCCCC=CCC=CC=CC(CCCCCCC(=O)O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[6.6672553,"('nist', '1136991')",305,5221912.5,45,0.520586397291,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1136991,"8S-Hydroxy-9E,11Z,14Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",39,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"SKIQVURLERJJCK-SFULQBOPSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13+","CCCCCC=CCC=CC=CC(CCCCCCC(=O)O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[6.6672553,"('nist', '1137045')",305,5221912.5,43,0.527495970347,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1137045,"15S-Hydroxy-8Z,11Z,13E-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",39,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"IUKXMNDGTWTNTP-RHDCIPCHSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+","CCCCCC(C=CC=CCC=CCCCCCCC(=O)O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[6.6672553,"('nist', '1133486')",305,5221912.5,34,0.540519370726,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1133486,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,305.2475,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[6.6672553,"('nist', '1136987')",305,5221912.5,31,0.556453320086,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1136987,"8S-Hydroxy-9E,11Z,14Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"SKIQVURLERJJCK-SFULQBOPSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13+","CCCCCC=CCC=CC=CC(CCCCCCC(=O)O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[7.2775166,"('nist', '1136988')",305,1576198.75,48,0.502115316536,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1136988,"8S-Hydroxy-9E,11Z,14Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"SKIQVURLERJJCK-SFULQBOPSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13+","CCCCCC=CCC=CC=CC(CCCCCCC(=O)O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[7.2775166,"('nist', '1137042')",305,1576198.75,47,0.51207768211,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1137042,"15S-Hydroxy-8Z,11Z,13E-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"IUKXMNDGTWTNTP-RHDCIPCHSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+","CCCCCC(C=CC=CCC=CCCCCCCC(=O)O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[7.2775166,"('nist', '1140218')",305,1576198.75,48,0.565943885394,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1140218,"15-OxoEDE",null,4,305.2475,"positive","[M+H-H2O]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"QZCMHXPXGACWLJ-QWAPPMFBSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+","CCCCCC(=O)C=CC=CCCCCCCCCCC(=O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[7.2775166,"('nist', '1165075')",305,1576198.75,50,0.585990516772,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1165075,"Mesterolone",null,4,305.2475,"positive","[M+H]+","HCD",30,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[7.2775166,"('nist', '1165074')",305,1576198.75,49,0.584592386115,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1165074,"Mesterolone",null,4,305.2475,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[7.2775166,"('nist', '1165076')",305,1576198.75,51,0.543039220472,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1165076,"Mesterolone",null,4,305.2475,"positive","[M+H]+","HCD",39,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[7.2775166,"('nist', '1137044')",305,1576198.75,50,0.523624513416,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1137044,"15S-Hydroxy-8Z,11Z,13E-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",30,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"IUKXMNDGTWTNTP-RHDCIPCHSA-N","InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+","CCCCCC(C=CC=CCC=CCCCCCCC(=O)O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[7.2775166,"('nist', '1142543')",305,1576198.75,50,0.512903954633,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1142543,"5S-Hydroxy-6E,8Z,11Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"LSADDRSUZRRBAN-SRMUOKRHSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)/b10-9-,13-12-,16-14+","CCCCCCCCC=CCC=CC=CC(CCCC(=O)O)O",6596,"ND","GenotypeAN2",-14988732.351,5460637.1272,-2.74486877664,0.0287157293435,"305.2478@4.92",0.115167151007,305,4.92]
[7.2775166,"('nist', '1142542')",305,1576198.75,34,0.503188119894,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1142542,"5S-Hydroxy-6E,8Z,11Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"LSADDRSUZRRBAN-SRMUOKRHSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)/b10-9-,13-12-,16-14+","CCCCCCCCC=CCC=CC=CC(CCCC(=O)O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[7.2775166,"('nist', '1136991')",305,1576198.75,40,0.53515665878,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1136991,"8S-Hydroxy-9E,11Z,14Z-eicosatrienoic acid",null,4,305.2475,"positive","[M+H-H2O]+","HCD",39,"Thermo Finnigan Elite Orbitrap",null,"C20H34O3",322.250795,"SKIQVURLERJJCK-SFULQBOPSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13+","CCCCCC=CCC=CC=CC(CCCCCCC(=O)O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[7.2775166,"('nist', '1133488')",305,1576198.75,51,0.57765447447,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1133488,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,305.2475,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",8661,"ND","GenotypeAN2",113098.424631,43239.7273511,2.61561373208,0.0346293876992,"305.1006@3.40",0.130235650415,305,3.4]
[7.2775166,"('nist', '1133488')",305,1576198.75,51,0.57765447447,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1133488,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,305.2475,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,305,4.85]
[4.8049107,"('nist', '1213687')",287,5775857.5,61,0.513243592425,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1213687,"Arachidonoyl amide",null,4,287.2369,"positive","[M+H-NH3]+","HCD",25,"Thermo Finnigan Velos Orbitrap",null,"C20H33NO",303.256214,"BNBSCAZCQDLUDU-DOFZRALJSA-N","InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)N",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[4.8049107,"('nist', '1165112')",287,5775857.5,60,0.674952957385,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1165112,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",12006,"ND","GenotypeAN2",-119222.347383,46852.6502333,-2.54462334125,0.0384038668469,"287.2009@3.82",0.139461357713,287,3.82]
[4.8049107,"('nist', '1165112')",287,5775857.5,60,0.674952957385,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1165112,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[4.8049107,"('nist', '1213686')",287,5775857.5,59,0.552833345722,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1213686,"Arachidonoyl amide",null,4,287.2369,"positive","[M+H-NH3]+","HCD",20,"Thermo Finnigan Velos Orbitrap",null,"C20H33NO",303.256214,"BNBSCAZCQDLUDU-DOFZRALJSA-N","InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)N",12006,"ND","GenotypeAN2",-119222.347383,46852.6502333,-2.54462334125,0.0384038668469,"287.2009@3.82",0.139461357713,287,3.82]
[7.6656495,"('nist', '1213685')",287,1250165.125,44,0.569878893647,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1213685,"Arachidonoyl amide",null,4,287.2369,"positive","[M+H-NH3]+","HCD",14,"Thermo Finnigan Velos Orbitrap",null,"C20H33NO",303.256214,"BNBSCAZCQDLUDU-DOFZRALJSA-N","InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)N",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[7.6656495,"('nist', '1133506')",287,1250165.125,45,0.53817015234,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1133506,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,287.2369,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[7.6656495,"('nist', '1213684')",287,1250165.125,14,0.694369754299,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1213684,"Arachidonoyl amide",null,4,287.2369,"positive","[M+H-NH3]+","HCD",8,"Thermo Finnigan Velos Orbitrap",null,"C20H33NO",303.256214,"BNBSCAZCQDLUDU-DOFZRALJSA-N","InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)N",12006,"ND","GenotypeAN2",-119222.347383,46852.6502333,-2.54462334125,0.0384038668469,"287.2009@3.82",0.139461357713,287,3.82]
[7.6656495,"('nist', '1165110')",287,1250165.125,17,0.773023068283,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1165110,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[7.6656495,"('nist', '1165110')",287,1250165.125,17,0.773023068283,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1165110,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",12006,"ND","GenotypeAN2",-119222.347383,46852.6502333,-2.54462334125,0.0384038668469,"287.2009@3.82",0.139461357713,287,3.82]
[4.811527,"('nist', '1133506')",287,5183702.5,53,0.593378745268,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1133506,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,287.2369,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[4.811527,"('nist', '1165111')",287,5183702.5,57,0.675857679997,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1165111,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[4.811527,"('nist', '1165113')",287,5183702.5,61,0.638616818756,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1165113,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",12006,"ND","GenotypeAN2",-119222.347383,46852.6502333,-2.54462334125,0.0384038668469,"287.2009@3.82",0.139461357713,287,3.82]
[4.811527,"('nist', '1213686')",287,5183702.5,59,0.556119309454,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1213686,"Arachidonoyl amide",null,4,287.2369,"positive","[M+H-NH3]+","HCD",20,"Thermo Finnigan Velos Orbitrap",null,"C20H33NO",303.256214,"BNBSCAZCQDLUDU-DOFZRALJSA-N","InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)N",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[4.811527,"('nist', '1165110')",287,5183702.5,20,0.736398415685,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1165110,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[5.1422414,"('nist', '1111476')",287,3733733,11,0.72665067332,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1111476,"4-Androsten-3,17-dione",null,3,287.2006,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C19H26O2",286.19328,"AEMFNILZOJDQLW-WFZCBACDSA-N","InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14?,15?,16?,18-,19-/m0/s1","CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)C",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[5.1422414,"('nist', '1111352')",287,3733733,22,0.642489238267,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1111352,"4,6-Androstadien-17.beta.-ol-3-one",null,3,287.2006,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C19H26O2",286.19328,"UMDCOKNNLDEKJB-PPORCNLBSA-N","InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3-4,11,14-17,21H,5-10H2,1-2H3/t14?,15?,16?,17-,18-,19-/m0/s1","CC12CCC3C(C1CCC2O)C=CC4=CC(=O)CCC34C",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[5.1422414,"('nist', '1111629')",287,3733733,9,0.774001184025,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1111629,"Boldenone",null,3,287.2006,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C19H26O2",286.19328,"RSIHSRDYCUFFLA-PPORCNLBSA-N","InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14?,15?,16?,17-,18-,19-/m0/s1","CC12CCC3C(C1CCC2O)CCC4=CC(=O)C=CC34C",12006,"ND","GenotypeAN2",-119222.347383,46852.6502333,-2.54462334125,0.0384038668469,"287.2009@3.82",0.139461357713,287,3.82]
[5.1422414,"('nist', '1221274')",287,3733733,30,0.680128768033,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1221274,"6.beta.-Hydroxytestosterone",null,4,287.2006,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Velos Orbitrap",null,"C19H28O3",304.203844,"XSEGWEUVSZRCBC-ZVBLRVHNSA-N","InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16+,17-,18+,19-/m0/s1","CC12CCC3C(C1CCC2O)CC(C4=CC(=O)CCC34C)O",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[5.1422414,"('nist', '1056191')",287,3733733,8,0.611791023332,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1056191,"4-Androstene-3,17-dione",null,2,287.2006,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C19H26O2",286.19328,"AEMFNILZOJDQLW-QAGGRKNESA-N","InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1","CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)C",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[5.1422414,"('mona', 'SM873201')",287,3733733,30,0.658441467431,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","mona","SM873201","4-Androstene-3,17-dione","[[55.0181, 67.0543, 69.0699, 79.0542, 81.0699, 83.0491, 91.0542, 93.0699, 95.0491, 95.0855, 97.0648, 105.0699, 107.0855, 109.0648, 117.0699, 119.0855, 121.0647, 121.1011, 123.0804, 131.0855, 133.1012, 135.1167, 137.096, 143.0854, 145.1011, 147.1167, 149.0961, 155.0854, 157.1012, 159.1167, 161.1323, 163.1116, 169.1012, 171.1168, 173.0964, 173.1325, 179.143, 183.1167, 185.1325, 187.1482, 195.1169, 199.1482, 205.1591, 209.1325, 211.148, 213.1273, 217.1582, 225.1637, 227.1794, 229.1588, 241.1949, 251.1794, 269.19, 287.2005], [0.195714, 0.422556, 0.586067, 1.857365, 1.527393, 2.133201, 0.323857, 0.659035, 0.173683, 0.673678, 59.262004, 0.775831, 0.589528, 38.636446, 0.245397, 0.883458, 0.156171, 0.537825, 3.207517, 0.676951, 0.887921, 0.226158, 0.208528, 0.336672, 1.261536, 0.609745, 0.151132, 0.20148, 0.437284, 0.973734, 0.40218, 0.184984, 0.58234, 0.534982, 0.176187, 1.642158, 0.159732, 0.378406, 1.020501, 0.634025, 0.439361, 0.34791, 0.230378, 0.462189, 1.582678, 0.185003, 0.307938, 0.268802, 0.329817, 0.659997, 0.197389, 1.255888, 2.541562, 100.0]]",4,287.2006,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C19H26O2",286.193280072,"AEMFNILZOJDQLW-UHFFFAOYSA-N","InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3","[H]C=1C(=O)C([H])([H])C([H])([H])C2(C1C([H])([H])C([H])([H])C3([H])C4([H])C([H])([H])C([H])([H])C(=O)C4(C([H])([H])[H])C([H])([H])C([H])([H])C32[H])C([H])([H])[H]",12006,"ND","GenotypeAN2",-119222.347383,46852.6502333,-2.54462334125,0.0384038668469,"287.2009@3.82",0.139461357713,287,3.82]
[5.1422414,"('nist', '1221390')",287,3733733,34,0.591631153097,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1221390,"11.alpha.-Hydroxytestosterone",null,4,287.2006,"positive","[M+H-H2O]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C19H28O3",304.203844,"YQDZGFAYWGWSJK-RUOITVIXSA-N","InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14-,15+,16-,17+,18-,19-/m0/s1","CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4O)C)O",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[5.1422414,"('nist', '1111478')",287,3733733,23,0.570037927198,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1111478,"4-Androsten-3,17-dione",null,3,287.2006,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C19H26O2",286.19328,"AEMFNILZOJDQLW-WFZCBACDSA-N","InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14?,15?,16?,18-,19-/m0/s1","CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)C",12006,"ND","GenotypeAN2",-119222.347383,46852.6502333,-2.54462334125,0.0384038668469,"287.2009@3.82",0.139461357713,287,3.82]
[5.1422414,"('nist', '1111630')",287,3733733,9,0.756156469127,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1111630,"Boldenone",null,3,287.2006,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C19H26O2",286.19328,"RSIHSRDYCUFFLA-PPORCNLBSA-N","InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14?,15?,16?,17-,18-,19-/m0/s1","CC12CCC3C(C1CCC2O)CCC4=CC(=O)C=CC34C",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[5.1422414,"('nist', '1056189')",287,3733733,3,0.794793523444,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1056189,"4-Androstene-3,17-dione",null,2,287.2006,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C19H26O2",286.19328,"AEMFNILZOJDQLW-QAGGRKNESA-N","InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1","CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)C",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[5.1422414,"('nist', '1221273')",287,3733733,3,0.843528340099,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1221273,"6.beta.-Hydroxytestosterone",null,4,287.2006,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Velos Orbitrap",null,"C19H28O3",304.203844,"XSEGWEUVSZRCBC-ZVBLRVHNSA-N","InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16+,17-,18+,19-/m0/s1","CC12CCC3C(C1CCC2O)CC(C4=CC(=O)CCC34C)O",12006,"ND","GenotypeAN2",-119222.347383,46852.6502333,-2.54462334125,0.0384038668469,"287.2009@3.82",0.139461357713,287,3.82]
[6.049116,"('nist', '1133506')",287,3924310.25,60,0.520643584422,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1133506,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,287.2369,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[6.049116,"('nist', '1165112')",287,3924310.25,66,0.634557379753,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1165112,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[6.049116,"('nist', '1165113')",287,3924310.25,69,0.518414429144,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1165113,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[6.049116,"('nist', '1213686')",287,3924310.25,70,0.526767011984,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1213686,"Arachidonoyl amide",null,4,287.2369,"positive","[M+H-NH3]+","HCD",20,"Thermo Finnigan Velos Orbitrap",null,"C20H33NO",303.256214,"BNBSCAZCQDLUDU-DOFZRALJSA-N","InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)N",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[4.2914211,"('nist', '1111350')",287,11433160,5,0.555929185842,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1111350,"4,6-Androstadien-17.beta.-ol-3-one",null,3,287.2006,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C19H26O2",286.19328,"UMDCOKNNLDEKJB-PPORCNLBSA-N","InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3-4,11,14-17,21H,5-10H2,1-2H3/t14?,15?,16?,17-,18-,19-/m0/s1","CC12CCC3C(C1CCC2O)C=CC4=CC(=O)CCC34C",12006,"ND","GenotypeAN2",-119222.347383,46852.6502333,-2.54462334125,0.0384038668469,"287.2009@3.82",0.139461357713,287,3.82]
[4.2914211,"('nist', '1111629')",287,11433160,9,0.532200741701,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1111629,"Boldenone",null,3,287.2006,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C19H26O2",286.19328,"RSIHSRDYCUFFLA-PPORCNLBSA-N","InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14?,15?,16?,17-,18-,19-/m0/s1","CC12CCC3C(C1CCC2O)CCC4=CC(=O)C=CC34C",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[4.2914211,"('nist', '1221388')",287,11433160,6,0.560370840634,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1221388,"11.alpha.-Hydroxytestosterone",null,4,287.2006,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Velos Orbitrap",null,"C19H28O3",304.203844,"YQDZGFAYWGWSJK-RUOITVIXSA-N","InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14-,15+,16-,17+,18-,19-/m0/s1","CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4O)C)O",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[4.2914211,"('nist', '1111475')",287,11433160,5,0.53789106329,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1111475,"4-Androsten-3,17-dione",null,3,287.2006,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C19H26O2",286.19328,"AEMFNILZOJDQLW-WFZCBACDSA-N","InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14?,15?,16?,18-,19-/m0/s1","CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)C",12006,"ND","GenotypeAN2",-119222.347383,46852.6502333,-2.54462334125,0.0384038668469,"287.2009@3.82",0.139461357713,287,3.82]
[4.2914211,"('nist', '1056189')",287,11433160,4,0.518307317965,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1056189,"4-Androstene-3,17-dione",null,2,287.2006,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C19H26O2",286.19328,"AEMFNILZOJDQLW-QAGGRKNESA-N","InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1","CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)C",12006,"ND","GenotypeAN2",-119222.347383,46852.6502333,-2.54462334125,0.0384038668469,"287.2009@3.82",0.139461357713,287,3.82]
[4.2914211,"('nist', '1111628')",287,11433160,8,0.557644434623,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1111628,"Boldenone",null,3,287.2006,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C19H26O2",286.19328,"RSIHSRDYCUFFLA-PPORCNLBSA-N","InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14?,15?,16?,17-,18-,19-/m0/s1","CC12CCC3C(C1CCC2O)CCC4=CC(=O)C=CC34C",12006,"ND","GenotypeAN2",-119222.347383,46852.6502333,-2.54462334125,0.0384038668469,"287.2009@3.82",0.139461357713,287,3.82]
[4.5065166,"('nist', '1111476')",287,14710442,10,0.612853046165,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1111476,"4-Androsten-3,17-dione",null,3,287.2006,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C19H26O2",286.19328,"AEMFNILZOJDQLW-WFZCBACDSA-N","InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14?,15?,16?,18-,19-/m0/s1","CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)C",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[4.5065166,"('nist', '1111352')",287,14710442,23,0.54556621293,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1111352,"4,6-Androstadien-17.beta.-ol-3-one",null,3,287.2006,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C19H26O2",286.19328,"UMDCOKNNLDEKJB-PPORCNLBSA-N","InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3-4,11,14-17,21H,5-10H2,1-2H3/t14?,15?,16?,17-,18-,19-/m0/s1","CC12CCC3C(C1CCC2O)C=CC4=CC(=O)CCC34C",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[4.5065166,"('nist', '1111629')",287,14710442,8,0.639562856024,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1111629,"Boldenone",null,3,287.2006,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C19H26O2",286.19328,"RSIHSRDYCUFFLA-PPORCNLBSA-N","InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14?,15?,16?,17-,18-,19-/m0/s1","CC12CCC3C(C1CCC2O)CCC4=CC(=O)C=CC34C",12006,"ND","GenotypeAN2",-119222.347383,46852.6502333,-2.54462334125,0.0384038668469,"287.2009@3.82",0.139461357713,287,3.82]
[4.5065166,"('nist', '1056190')",287,14710442,6,0.631589960935,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1056190,"4-Androstene-3,17-dione",null,2,287.2006,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C19H26O2",286.19328,"AEMFNILZOJDQLW-QAGGRKNESA-N","InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1","CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)C",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[4.5065166,"('nist', '1111353')",287,14710442,27,0.505988800548,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1111353,"4,6-Androstadien-17.beta.-ol-3-one",null,3,287.2006,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C19H26O2",286.19328,"UMDCOKNNLDEKJB-PPORCNLBSA-N","InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3-4,11,14-17,21H,5-10H2,1-2H3/t14?,15?,16?,17-,18-,19-/m0/s1","CC12CCC3C(C1CCC2O)C=CC4=CC(=O)CCC34C",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[4.5065166,"('nist', '1111475')",287,14710442,3,0.674908460198,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1111475,"4-Androsten-3,17-dione",null,3,287.2006,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C19H26O2",286.19328,"AEMFNILZOJDQLW-WFZCBACDSA-N","InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14?,15?,16?,18-,19-/m0/s1","CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)C",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[4.5065166,"('nist', '1111478')",287,14710442,24,0.50804178516,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1111478,"4-Androsten-3,17-dione",null,3,287.2006,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C19H26O2",286.19328,"AEMFNILZOJDQLW-WFZCBACDSA-N","InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14?,15?,16?,18-,19-/m0/s1","CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)C",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[4.5065166,"('nist', '1056189')",287,14710442,3,0.660706735728,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1056189,"4-Androstene-3,17-dione",null,2,287.2006,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C19H26O2",286.19328,"AEMFNILZOJDQLW-QAGGRKNESA-N","InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1","CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)C",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[4.5065166,"('nist', '1111632')",287,14710442,17,0.508186437761,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1111632,"Boldenone",null,3,287.2006,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C19H26O2",286.19328,"RSIHSRDYCUFFLA-PPORCNLBSA-N","InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14?,15?,16?,17-,18-,19-/m0/s1","CC12CCC3C(C1CCC2O)CCC4=CC(=O)C=CC34C",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[4.7857939,"('nist', '1133507')",287,12521204,61,0.545795616092,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1133507,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,287.2369,"positive","[M+H-H2O]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
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[4.7857939,"('nist', '1165113')",287,12521204,64,0.629458413711,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1165113,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[4.7857939,"('nist', '1213686')",287,12521204,59,0.540453632626,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1213686,"Arachidonoyl amide",null,4,287.2369,"positive","[M+H-NH3]+","HCD",20,"Thermo Finnigan Velos Orbitrap",null,"C20H33NO",303.256214,"BNBSCAZCQDLUDU-DOFZRALJSA-N","InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)N",12006,"ND","GenotypeAN2",-119222.347383,46852.6502333,-2.54462334125,0.0384038668469,"287.2009@3.82",0.139461357713,287,3.82]
[4.7857939,"('nist', '1213686')",287,12521204,59,0.540453632626,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1213686,"Arachidonoyl amide",null,4,287.2369,"positive","[M+H-NH3]+","HCD",20,"Thermo Finnigan Velos Orbitrap",null,"C20H33NO",303.256214,"BNBSCAZCQDLUDU-DOFZRALJSA-N","InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)N",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[5.466223,"('nist', '1133506')",287,4255642.5,54,0.571642789891,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1133506,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,287.2369,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
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[5.466223,"('nist', '1165110')",287,4255642.5,20,0.686094779555,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1165110,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",12006,"ND","GenotypeAN2",-119222.347383,46852.6502333,-2.54462334125,0.0384038668469,"287.2009@3.82",0.139461357713,287,3.82]
[7.257022,"('nist', '1133506')",287,7313071.5,58,0.544129031438,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1133506,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,287.2369,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[7.257022,"('nist', '1165111')",287,7313071.5,58,0.636670126944,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1165111,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[7.257022,"('nist', '1165113')",287,7313071.5,66,0.506620188536,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1165113,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",12006,"ND","GenotypeAN2",-119222.347383,46852.6502333,-2.54462334125,0.0384038668469,"287.2009@3.82",0.139461357713,287,3.82]
[7.257022,"('nist', '1213686')",287,7313071.5,62,0.565862944904,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1213686,"Arachidonoyl amide",null,4,287.2369,"positive","[M+H-NH3]+","HCD",20,"Thermo Finnigan Velos Orbitrap",null,"C20H33NO",303.256214,"BNBSCAZCQDLUDU-DOFZRALJSA-N","InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)N",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[4.8000385,"('nist', '1133507')",287,8677465,56,0.593250811862,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1133507,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,287.2369,"positive","[M+H-H2O]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",12006,"ND","GenotypeAN2",-119222.347383,46852.6502333,-2.54462334125,0.0384038668469,"287.2009@3.82",0.139461357713,287,3.82]
[4.8000385,"('nist', '1133506')",287,8677465,49,0.566386979864,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1133506,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,287.2369,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[4.8000385,"('nist', '1165111')",287,8677465,50,0.646441909381,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1165111,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[4.8000385,"('nist', '1165113')",287,8677465,59,0.663293754507,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1165113,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",12006,"ND","GenotypeAN2",-119222.347383,46852.6502333,-2.54462334125,0.0384038668469,"287.2009@3.82",0.139461357713,287,3.82]
[4.8000385,"('nist', '1213686')",287,8677465,49,0.612400750994,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1213686,"Arachidonoyl amide",null,4,287.2369,"positive","[M+H-NH3]+","HCD",20,"Thermo Finnigan Velos Orbitrap",null,"C20H33NO",303.256214,"BNBSCAZCQDLUDU-DOFZRALJSA-N","InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)N",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[4.8000385,"('nist', '1165121')",287,8677465,45,0.553655997632,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1165121,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[4.8000385,"('nist', '1213688')",287,8677465,58,0.52080127158,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1213688,"Arachidonoyl amide",null,4,287.2369,"positive","[M+H-NH3]+","HCD",31,"Thermo Finnigan Velos Orbitrap",null,"C20H33NO",303.256214,"BNBSCAZCQDLUDU-DOFZRALJSA-N","InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)N",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[7.2618669,"('nist', '1133507')",287,3151445.5,52,0.502656986745,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1133507,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,287.2369,"positive","[M+H-H2O]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[7.2618669,"('nist', '1165111')",287,3151445.5,48,0.616070697234,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1165111,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",12006,"ND","GenotypeAN2",-119222.347383,46852.6502333,-2.54462334125,0.0384038668469,"287.2009@3.82",0.139461357713,287,3.82]
[7.2618669,"('nist', '1133505')",287,3151445.5,18,0.650824788717,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1133505,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,287.2369,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[7.2618669,"('nist', '1213686')",287,3151445.5,47,0.549787589254,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1213686,"Arachidonoyl amide",null,4,287.2369,"positive","[M+H-NH3]+","HCD",20,"Thermo Finnigan Velos Orbitrap",null,"C20H33NO",303.256214,"BNBSCAZCQDLUDU-DOFZRALJSA-N","InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)N",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[6.4450164,"('nist', '1213685')",287,8956608,57,0.568392358324,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1213685,"Arachidonoyl amide",null,4,287.2369,"positive","[M+H-NH3]+","HCD",14,"Thermo Finnigan Velos Orbitrap",null,"C20H33NO",303.256214,"BNBSCAZCQDLUDU-DOFZRALJSA-N","InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)N",12006,"ND","GenotypeAN2",-119222.347383,46852.6502333,-2.54462334125,0.0384038668469,"287.2009@3.82",0.139461357713,287,3.82]
[6.4450164,"('nist', '1133506')",287,8956608,60,0.540201485881,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1133506,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,287.2369,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",12006,"ND","GenotypeAN2",-119222.347383,46852.6502333,-2.54462334125,0.0384038668469,"287.2009@3.82",0.139461357713,287,3.82]
[6.4450164,"('nist', '1165112')",287,8956608,72,0.673997575002,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1165112,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",12006,"ND","GenotypeAN2",-119222.347383,46852.6502333,-2.54462334125,0.0384038668469,"287.2009@3.82",0.139461357713,287,3.82]
[6.4450164,"('nist', '1133505')",287,8956608,24,0.590761381601,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1133505,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,287.2369,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[6.4450164,"('nist', '1213686')",287,8956608,69,0.547068244092,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1213686,"Arachidonoyl amide",null,4,287.2369,"positive","[M+H-NH3]+","HCD",20,"Thermo Finnigan Velos Orbitrap",null,"C20H33NO",303.256214,"BNBSCAZCQDLUDU-DOFZRALJSA-N","InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)N",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[6.4558671,"('nist', '1213685')",287,23155202,49,0.537275172407,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1213685,"Arachidonoyl amide",null,4,287.2369,"positive","[M+H-NH3]+","HCD",14,"Thermo Finnigan Velos Orbitrap",null,"C20H33NO",303.256214,"BNBSCAZCQDLUDU-DOFZRALJSA-N","InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)N",12006,"ND","GenotypeAN2",-119222.347383,46852.6502333,-2.54462334125,0.0384038668469,"287.2009@3.82",0.139461357713,287,3.82]
[6.4558671,"('nist', '1165111')",287,23155202,59,0.594259312371,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1165111,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[6.4558671,"('nist', '1213684')",287,23155202,13,0.531158068718,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1213684,"Arachidonoyl amide",null,4,287.2369,"positive","[M+H-NH3]+","HCD",8,"Thermo Finnigan Velos Orbitrap",null,"C20H33NO",303.256214,"BNBSCAZCQDLUDU-DOFZRALJSA-N","InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)N",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[6.4558671,"('nist', '1165114')",287,23155202,72,0.640124616191,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1165114,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",37,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[6.4558671,"('nist', '1133505')",287,23155202,23,0.52930339973,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1133505,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,287.2369,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[6.4558671,"('nist', '1165110')",287,23155202,19,0.606641748836,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1165110,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",12006,"ND","GenotypeAN2",-119222.347383,46852.6502333,-2.54462334125,0.0384038668469,"287.2009@3.82",0.139461357713,287,3.82]
[6.4558671,"('nist', '1213689')",287,23155202,67,0.509328415779,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1213689,"Arachidonoyl amide",null,4,287.2369,"positive","[M+H-NH3]+","HCD",37,"Thermo Finnigan Velos Orbitrap",null,"C20H33NO",303.256214,"BNBSCAZCQDLUDU-DOFZRALJSA-N","InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)N",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[6.4827246,"('nist', '1133507')",287,2872906.5,66,0.559710786552,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1133507,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,287.2369,"positive","[M+H-H2O]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[6.4827246,"('nist', '1165111')",287,2872906.5,61,0.675970648943,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1165111,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",12006,"ND","GenotypeAN2",-119222.347383,46852.6502333,-2.54462334125,0.0384038668469,"287.2009@3.82",0.139461357713,287,3.82]
[6.4827246,"('nist', '1165112')",287,2872906.5,66,0.71899203853,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1165112,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[6.4827246,"('nist', '1165113')",287,2872906.5,68,0.645455184781,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1165113,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",12006,"ND","GenotypeAN2",-119222.347383,46852.6502333,-2.54462334125,0.0384038668469,"287.2009@3.82",0.139461357713,287,3.82]
[6.4827246,"('nist', '1165110')",287,2872906.5,20,0.688279717941,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1165110,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[6.658742,"('nist', '1213687')",287,1814730.125,57,0.555500620414,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1213687,"Arachidonoyl amide",null,4,287.2369,"positive","[M+H-NH3]+","HCD",25,"Thermo Finnigan Velos Orbitrap",null,"C20H33NO",303.256214,"BNBSCAZCQDLUDU-DOFZRALJSA-N","InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)N",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[6.658742,"('nist', '1213687')",287,1814730.125,57,0.555500620414,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1213687,"Arachidonoyl amide",null,4,287.2369,"positive","[M+H-NH3]+","HCD",25,"Thermo Finnigan Velos Orbitrap",null,"C20H33NO",303.256214,"BNBSCAZCQDLUDU-DOFZRALJSA-N","InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)N",12006,"ND","GenotypeAN2",-119222.347383,46852.6502333,-2.54462334125,0.0384038668469,"287.2009@3.82",0.139461357713,287,3.82]
[6.658742,"('nist', '1165112')",287,1814730.125,56,0.672849753601,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1165112,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[6.658742,"('nist', '1165113')",287,1814730.125,58,0.618357095042,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1165113,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",12006,"ND","GenotypeAN2",-119222.347383,46852.6502333,-2.54462334125,0.0384038668469,"287.2009@3.82",0.139461357713,287,3.82]
[6.658742,"('nist', '1213686')",287,1814730.125,55,0.576974922093,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1213686,"Arachidonoyl amide",null,4,287.2369,"positive","[M+H-NH3]+","HCD",20,"Thermo Finnigan Velos Orbitrap",null,"C20H33NO",303.256214,"BNBSCAZCQDLUDU-DOFZRALJSA-N","InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)N",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[6.658742,"('nist', '1213688')",287,1814730.125,55,0.514887322561,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1213688,"Arachidonoyl amide",null,4,287.2369,"positive","[M+H-NH3]+","HCD",31,"Thermo Finnigan Velos Orbitrap",null,"C20H33NO",303.256214,"BNBSCAZCQDLUDU-DOFZRALJSA-N","InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)N",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[6.8341109,"('nist', '1133506')",287,3326777.75,59,0.550376418749,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1133506,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,287.2369,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[6.8341109,"('nist', '1165111')",287,3326777.75,63,0.700782596201,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1165111,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[6.8341109,"('nist', '1133505')",287,3326777.75,25,0.595661927349,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1133505,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,287.2369,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[6.8341109,"('nist', '1213686')",287,3326777.75,66,0.562746584926,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1213686,"Arachidonoyl amide",null,4,287.2369,"positive","[M+H-NH3]+","HCD",20,"Thermo Finnigan Velos Orbitrap",null,"C20H33NO",303.256214,"BNBSCAZCQDLUDU-DOFZRALJSA-N","InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)N",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[6.8341109,"('nist', '1165110')",287,3326777.75,20,0.730599128299,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1165110,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[7.24159,"('nist', '1165111')",287,1609017.875,54,0.66049333507,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1165111,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[7.24159,"('nist', '1165113')",287,1609017.875,56,0.619450095642,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1165113,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",12006,"ND","GenotypeAN2",-119222.347383,46852.6502333,-2.54462334125,0.0384038668469,"287.2009@3.82",0.139461357713,287,3.82]
[7.24159,"('nist', '1213686')",287,1609017.875,54,0.508347394941,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1213686,"Arachidonoyl amide",null,4,287.2369,"positive","[M+H-NH3]+","HCD",20,"Thermo Finnigan Velos Orbitrap",null,"C20H33NO",303.256214,"BNBSCAZCQDLUDU-DOFZRALJSA-N","InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)N",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[7.5727369,"('nist', '1133507')",287,5266442,67,0.532610950228,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1133507,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,287.2369,"positive","[M+H-H2O]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[7.5727369,"('nist', '1133506')",287,5266442,60,0.532027846099,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1133506,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,287.2369,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[7.5727369,"('nist', '1165111')",287,5266442,63,0.698670678929,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1165111,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[7.5727369,"('nist', '1165113')",287,5266442,70,0.676750177591,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1165113,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",12006,"ND","GenotypeAN2",-119222.347383,46852.6502333,-2.54462334125,0.0384038668469,"287.2009@3.82",0.139461357713,287,3.82]
[7.5727369,"('nist', '1213686')",287,5266442,66,0.546428067255,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1213686,"Arachidonoyl amide",null,4,287.2369,"positive","[M+H-NH3]+","HCD",20,"Thermo Finnigan Velos Orbitrap",null,"C20H33NO",303.256214,"BNBSCAZCQDLUDU-DOFZRALJSA-N","InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)N",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[7.5727369,"('nist', '1165121')",287,5266442,57,0.500598619374,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1165121,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[7.7500681,"('nist', '1165111')",287,799682.3125,28,0.606498123759,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1165111,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",12006,"ND","GenotypeAN2",-119222.347383,46852.6502333,-2.54462334125,0.0384038668469,"287.2009@3.82",0.139461357713,287,3.82]
[7.7500681,"('nist', '1213684')",287,799682.3125,9,0.548186295146,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1213684,"Arachidonoyl amide",null,4,287.2369,"positive","[M+H-NH3]+","HCD",8,"Thermo Finnigan Velos Orbitrap",null,"C20H33NO",303.256214,"BNBSCAZCQDLUDU-DOFZRALJSA-N","InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)N",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[7.7500681,"('nist', '1165110')",287,799682.3125,15,0.549028823328,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1165110,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",12006,"ND","GenotypeAN2",-119222.347383,46852.6502333,-2.54462334125,0.0384038668469,"287.2009@3.82",0.139461357713,287,3.82]
[6.4824589,"('nist', '1213685')",287,2885686.25,46,0.511426899039,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1213685,"Arachidonoyl amide",null,4,287.2369,"positive","[M+H-NH3]+","HCD",14,"Thermo Finnigan Velos Orbitrap",null,"C20H33NO",303.256214,"BNBSCAZCQDLUDU-DOFZRALJSA-N","InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)N",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[6.4824589,"('nist', '1213687')",287,2885686.25,57,0.581094028024,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1213687,"Arachidonoyl amide",null,4,287.2369,"positive","[M+H-NH3]+","HCD",25,"Thermo Finnigan Velos Orbitrap",null,"C20H33NO",303.256214,"BNBSCAZCQDLUDU-DOFZRALJSA-N","InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)N",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[6.4824589,"('nist', '1213684')",287,2885686.25,14,0.500532888299,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1213684,"Arachidonoyl amide",null,4,287.2369,"positive","[M+H-NH3]+","HCD",8,"Thermo Finnigan Velos Orbitrap",null,"C20H33NO",303.256214,"BNBSCAZCQDLUDU-DOFZRALJSA-N","InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)N",12006,"ND","GenotypeAN2",-119222.347383,46852.6502333,-2.54462334125,0.0384038668469,"287.2009@3.82",0.139461357713,287,3.82]
[6.4824589,"('nist', '1165115')",287,2885686.25,57,0.517103109234,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1165115,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",45,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[6.4824589,"('nist', '1213686')",287,2885686.25,54,0.558538502063,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1213686,"Arachidonoyl amide",null,4,287.2369,"positive","[M+H-NH3]+","HCD",20,"Thermo Finnigan Velos Orbitrap",null,"C20H33NO",303.256214,"BNBSCAZCQDLUDU-DOFZRALJSA-N","InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)N",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[6.4824589,"('nist', '1213688')",287,2885686.25,61,0.530472736357,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1213688,"Arachidonoyl amide",null,4,287.2369,"positive","[M+H-NH3]+","HCD",31,"Thermo Finnigan Velos Orbitrap",null,"C20H33NO",303.256214,"BNBSCAZCQDLUDU-DOFZRALJSA-N","InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)N",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[6.4824589,"('nist', '1133508')",287,2885686.25,63,0.558902198526,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1133508,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,287.2369,"positive","[M+H-H2O]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[6.6589322,"('nist', '1213687')",287,1969291,51,0.567326018708,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1213687,"Arachidonoyl amide",null,4,287.2369,"positive","[M+H-NH3]+","HCD",25,"Thermo Finnigan Velos Orbitrap",null,"C20H33NO",303.256214,"BNBSCAZCQDLUDU-DOFZRALJSA-N","InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)N",12006,"ND","GenotypeAN2",-119222.347383,46852.6502333,-2.54462334125,0.0384038668469,"287.2009@3.82",0.139461357713,287,3.82]
[6.6589322,"('nist', '1165112')",287,1969291,50,0.638637929795,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1165112,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[6.6589322,"('nist', '1213684')",287,1969291,12,0.539127069173,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1213684,"Arachidonoyl amide",null,4,287.2369,"positive","[M+H-NH3]+","HCD",8,"Thermo Finnigan Velos Orbitrap",null,"C20H33NO",303.256214,"BNBSCAZCQDLUDU-DOFZRALJSA-N","InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)N",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[6.6589322,"('nist', '1165114')",287,1969291,59,0.65138626682,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1165114,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",37,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",12006,"ND","GenotypeAN2",-119222.347383,46852.6502333,-2.54462334125,0.0384038668469,"287.2009@3.82",0.139461357713,287,3.82]
[6.6589322,"('nist', '1165121')",287,1969291,45,0.515182292021,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1165121,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[6.6589322,"('nist', '1165110')",287,1969291,18,0.59264704823,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1165110,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",12006,"ND","GenotypeAN2",-119222.347383,46852.6502333,-2.54462334125,0.0384038668469,"287.2009@3.82",0.139461357713,287,3.82]
[6.833018,"('nist', '1133507')",287,2456929.25,59,0.557956742738,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1133507,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,287.2369,"positive","[M+H-H2O]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[6.833018,"('nist', '1213685')",287,2456929.25,46,0.5472095432,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1213685,"Arachidonoyl amide",null,4,287.2369,"positive","[M+H-NH3]+","HCD",14,"Thermo Finnigan Velos Orbitrap",null,"C20H33NO",303.256214,"BNBSCAZCQDLUDU-DOFZRALJSA-N","InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)N",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[6.833018,"('nist', '1165111')",287,2456929.25,53,0.621145799862,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1165111,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",12006,"ND","GenotypeAN2",-119222.347383,46852.6502333,-2.54462334125,0.0384038668469,"287.2009@3.82",0.139461357713,287,3.82]
[6.833018,"('nist', '1165113')",287,2456929.25,61,0.651945174966,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1165113,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[6.833018,"('nist', '1133509')",287,2456929.25,56,0.503219517142,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1133509,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,287.2369,"positive","[M+H-H2O]+","HCD",37,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",12006,"ND","GenotypeAN2",-119222.347383,46852.6502333,-2.54462334125,0.0384038668469,"287.2009@3.82",0.139461357713,287,3.82]
[6.833018,"('nist', '1133505')",287,2456929.25,23,0.544146485153,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1133505,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,287.2369,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[6.833018,"('nist', '1213686')",287,2456929.25,52,0.58495860822,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1213686,"Arachidonoyl amide",null,4,287.2369,"positive","[M+H-NH3]+","HCD",20,"Thermo Finnigan Velos Orbitrap",null,"C20H33NO",303.256214,"BNBSCAZCQDLUDU-DOFZRALJSA-N","InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)N",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[6.833018,"('nist', '1213688')",287,2456929.25,57,0.574889539188,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1213688,"Arachidonoyl amide",null,4,287.2369,"positive","[M+H-NH3]+","HCD",31,"Thermo Finnigan Velos Orbitrap",null,"C20H33NO",303.256214,"BNBSCAZCQDLUDU-DOFZRALJSA-N","InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)N",12006,"ND","GenotypeAN2",-119222.347383,46852.6502333,-2.54462334125,0.0384038668469,"287.2009@3.82",0.139461357713,287,3.82]
[7.2605199,"('nist', '1133507')",287,2524525.75,61,0.506565270124,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1133507,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,287.2369,"positive","[M+H-H2O]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
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[7.2605199,"('nist', '1165113')",287,2524525.75,64,0.633229228056,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1165113,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[7.2605199,"('nist', '1165121')",287,2524525.75,49,0.534468956474,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1165121,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
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[7.2605199,"('nist', '1133508')",287,2524525.75,64,0.506972026979,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1133508,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,287.2369,"positive","[M+H-H2O]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
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[7.5601993,"('nist', '1165115')",287,3862746.75,61,0.517985508367,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1165115,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",45,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[7.5601993,"('nist', '1133505')",287,3862746.75,26,0.513833024372,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1133505,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,287.2369,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[7.5601993,"('nist', '1213686')",287,3862746.75,59,0.553496470055,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1213686,"Arachidonoyl amide",null,4,287.2369,"positive","[M+H-NH3]+","HCD",20,"Thermo Finnigan Velos Orbitrap",null,"C20H33NO",303.256214,"BNBSCAZCQDLUDU-DOFZRALJSA-N","InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)N",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[7.5601993,"('nist', '1133508')",287,3862746.75,66,0.519296679965,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1133508,"cis-5,8,11,14-Eicosatetraenoic acid",null,4,287.2369,"positive","[M+H-H2O]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"YZXBAPSDXZZRGB-DOFZRALJSA-N","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[7.7339599,"('nist', '1165112')",287,927561.0625,34,0.592244785862,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1165112,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[7.7339599,"('nist', '1165113')",287,927561.0625,34,0.602365615694,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1165113,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",5047,"ND","GenotypeAN2",-4706011.16219,1808572.94408,-2.60205770389,0.0353192125018,"287.2372@4.92",0.131808223472,287,4.92]
[7.7339599,"('nist', '1165110')",287,927561.0625,18,0.500921083211,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1165110,"Mesterolone",null,4,287.2369,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C20H32O2",304.24023,"UXYRZJKIQKRJCF-TZPFWLJSSA-N","InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1","CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C",12337,"ND","GenotypeAN2",-27970.4158215,10850.6926239,-2.57775395461,0.0365919052401,"287.2376@10.82",0.134801825494,287,10.82]
[5.9554533,"('nist', '1137169')",295,5888042,3,0.775435980241,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1137169,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.9554533,"('nist', '1137130')",295,5888042,45,0.630412931329,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1137130,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.1990052,"('nist', '1137182')",295,40778920,45,0.536526189748,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1137182,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.3737805,"('nist', '1137170')",295,5359761.5,4,0.882848334487,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1137170,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.3737805,"('nist', '1137172')",295,5359761.5,43,0.590620899334,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1137172,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.5498808,"('nist', '1137169')",295,8893516,3,0.749594820119,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1137169,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.5498808,"('nist', '1137168')",295,8893516,3,0.679409381503,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1137168,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",1,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[4.568751,"('nist', '1137174')",295,14673460,64,0.618885914282,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1137174,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[4.568751,"('nist', '1137132')",295,14673460,67,0.601238582892,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1137132,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.1806974,"('nist', '1137171')",295,23296902,18,0.578589760112,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1137171,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.3574078,"('nist', '1137129')",295,4801119,8,0.743260599603,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1137129,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.3574078,"('nist', '1137175')",295,4801119,51,0.521807857615,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1137175,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.5359246,"('nist', '1137133')",295,43953412,48,0.571985168987,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1137133,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.5359246,"('nist', '1137182')",295,43953412,36,0.507706444691,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1137182,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.5359246,"('nist', '1137168')",295,43953412,3,0.562150623715,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1137168,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",1,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[8.5211628,"('nist', '1137170')",295,850761.875,3,0.830208572045,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1137170,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[8.9492449,"('nist', '1137173')",295,1460965.125,34,0.514747744817,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1137173,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[8.9492449,"('nist', '1137169')",295,1460965.125,3,0.784285988266,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1137169,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[9.1335055,"('nist', '1137170')",295,781549.1875,3,0.531793147953,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1137170,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[9.1335055,"('nist', '1137175')",295,781549.1875,26,0.612366310706,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1137175,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[9.308122,"('nist', '1137133')",295,1309576,31,0.504022771599,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1137133,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[9.308122,"('nist', '1137130')",295,1309576,23,0.612675592196,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1137130,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[9.308122,"('nist', '1137176')",295,1309576,29,0.57877654854,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1137176,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",38,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[9.4843325,"('nist', '1137172')",295,623320.375,18,0.57678550154,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1137172,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.6388058,"('nist', '1137170')",295,2091553.875,4,0.7942200818,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1137170,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.6388058,"('nist', '1137168')",295,2091553.875,3,0.756019418863,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1137168,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",1,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.973031,"('nist', '1137126')",295,2842936,3,0.575666969756,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1137126,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",1,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.3676064,"('nist', '1137173')",295,6407879,56,0.53826811342,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1137173,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.3676064,"('nist', '1137174')",295,6407879,62,0.504255981812,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1137174,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.5428776,"('nist', '1137173')",295,8741098,53,0.515813556213,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1137173,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.5428776,"('nist', '1137169')",295,8741098,3,0.682247198198,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1137169,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[4.569693,"('nist', '1137133')",295,5569123,57,0.566574595682,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1137133,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[4.569693,"('nist', '1137169')",295,5569123,3,0.565811185433,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1137169,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[4.569693,"('nist', '1137176')",295,5569123,46,0.523832957095,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1137176,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",38,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.631412,"('nist', '1137171')",295,8526948,14,0.655773167546,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1137171,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.9640682,"('nist', '1137133')",295,22933156,49,0.520239892841,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1137133,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.9640682,"('nist', '1137171')",295,22933156,14,0.65628652169,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1137171,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.1382064,"('nist', '1137129')",295,10190256,8,0.731085485678,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1137129,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.3120976,"('nist', '1137131')",295,9198205,53,0.581365586887,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1137131,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.3120976,"('nist', '1137171')",295,9198205,16,0.575845382984,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1137171,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.4860207,"('nist', '1137133')",295,8760810,55,0.616162591223,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1137133,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.4860207,"('nist', '1137172')",295,8760810,43,0.627880731571,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1137172,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.4860207,"('nist', '1137141')",295,8760810,55,0.678089103754,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1137141,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.6599602,"('nist', '1137170')",295,3244900.75,4,0.700340441125,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1137170,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[9.2409697,"('nist', '1137131')",295,804613.125,25,0.638360683281,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1137131,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[9.2409697,"('nist', '1137170')",295,804613.125,3,0.895111848717,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1137170,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.5519856,"('nist', '1137169')",295,12187668,3,0.888617361118,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1137169,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.173097,"('nist', '1137171')",295,3248529.75,19,0.67646997421,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1137171,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.173097,"('nist', '1137174')",295,3248529.75,66,0.518904141946,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1137174,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.3539644,"('nist', '1137131')",295,2176996.5,55,0.631525419998,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1137131,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.5281669,"('nist', '1137173')",295,11159650,67,0.571066919242,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1137173,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.5281669,"('nist', '1137174')",295,11159650,66,0.521007458909,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1137174,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.5281669,"('nist', '1137168')",295,11159650,3,0.584084546694,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1137168,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",1,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[8.2384741,"('nist', '1137172')",295,1719915.75,34,0.565891423381,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1137172,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[9.2158952,"('nist', '1137129')",295,1157805.25,8,0.796409434839,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1137129,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[9.2158952,"('nist', '1137168')",295,1157805.25,3,0.819227606713,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1137168,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",1,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[4.5738703,"('nist', '1137169')",295,5694453.5,3,0.647985126065,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1137169,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[4.5738703,"('nist', '1137132')",295,5694453.5,71,0.563510153343,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1137132,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.4252575,"('nist', '1137182')",295,3522209,49,0.628216470112,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1137182,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.4252575,"('nist', '1137141')",295,3522209,54,0.648549787495,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1137141,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.6399795,"('nist', '1137169')",295,4502708,3,0.888312199564,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1137169,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.5078777,"('nist', '1137129')",295,32099978,10,0.801407941372,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1137129,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.5078777,"('nist', '1137171')",295,32099978,18,0.708404713065,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1137171,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.682571,"('nist', '1137173')",295,1325346.5,44,0.580013881057,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1137173,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.682571,"('nist', '1137174')",295,1325346.5,44,0.507495179139,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1137174,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[4.5948598,"('nist', '1137129')",295,3958374.25,10,0.762651001819,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1137129,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[4.5948598,"('nist', '1137128')",295,3958374.25,3,0.744457055885,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1137128,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.4356456,"('nist', '1137173')",295,2092556.125,51,0.575221667954,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1137173,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.4356456,"('nist', '1137128')",295,2092556.125,4,0.522813326066,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1137128,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.6181474,"('nist', '1137131')",295,2427220,51,0.592845202507,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1137131,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.6181474,"('nist', '1137130')",295,2427220,35,0.681611963077,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1137130,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.9728254,"('nist', '1137170')",295,7378280.5,4,0.809414800477,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1137170,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.9728254,"('nist', '1137130')",295,7378280.5,48,0.646225274664,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1137130,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.1988367,"('nist', '1137131')",295,20748178,69,0.628577142231,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1137131,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.3870506,"('nist', '1137129')",295,9024232,8,0.802404511281,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1137129,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.3870506,"('nist', '1137170')",295,9024232,4,0.882227320513,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1137170,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.5613362,"('nist', '1137131')",295,16979838,70,0.632487446204,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1137131,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.5613362,"('nist', '1137130')",295,16979838,45,0.682551813688,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1137130,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[4.5748578,"('nist', '1137170')",295,3546912,4,0.743926096256,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1137170,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[4.5748578,"('nist', '1137172')",295,3546912,43,0.644365091713,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1137172,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.5335446,"('nist', '1137169')",295,7576220,3,0.878949846513,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1137169,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.5335446,"('nist', '1137172')",295,7576220,41,0.595460098895,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1137172,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.9487111,"('nist', '1137169')",295,9496034,3,0.772993568271,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1137169,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.9487111,"('nist', '1137132')",295,9496034,69,0.533315432399,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1137132,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.1956113,"('nist', '1137130')",295,10152316,44,0.687619602249,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1137130,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.392655,"('nist', '1137172')",295,11428465,37,0.584626785545,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1137172,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.5670286,"('nist', '1137173')",295,15927279,59,0.55498183735,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1137173,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.5670286,"('nist', '1137182')",295,15927279,41,0.506873949135,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1137182,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.5618648,"('nist', '1137169')",295,1805715.625,3,0.871802900646,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1137169,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.5618648,"('nist', '1137130')",295,1805715.625,33,0.664118092585,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1137130,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.2086319,"('nist', '1137171')",295,5996680,20,0.634145269898,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1137171,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.392411,"('nist', '1137171')",295,2343016.5,17,0.687191344991,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1137171,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.392411,"('nist', '1137174')",295,2343016.5,56,0.504504315401,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1137174,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.5695381,"('nist', '1137169')",295,3026482.25,3,0.730192486298,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1137169,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[4.5769652,"('nist', '1137131')",295,7743964.5,74,0.656286436024,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1137131,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[4.5769652,"('nist', '1137170')",295,7743964.5,4,0.747445439531,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1137170,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.1566548,"('nist', '1137129')",295,1601739.875,10,0.725391873505,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1137129,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.1566548,"('nist', '1137128')",295,1601739.875,4,0.631490607541,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1137128,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.5909969,"('nist', '1137173')",295,16885518,49,0.517298888929,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1137173,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.5909969,"('nist', '1137170')",295,16885518,4,0.877080089788,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1137170,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.3436411,"('nist', '1137171')",295,3677383.25,18,0.652520772113,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1137171,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.3436411,"('nist', '1137172')",295,3677383.25,41,0.624475983421,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1137172,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.5186701,"('nist', '1137171')",295,29109678,18,0.677691823065,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1137171,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.5186701,"('nist', '1137132')",295,29109678,64,0.674350287346,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1137132,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[8.9255502,"('nist', '1137171')",295,1071756.375,17,0.673080690071,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1137171,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[8.9255502,"('nist', '1137172')",295,1071756.375,33,0.57846432854,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1137172,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[4.587407,"('nist', '1137171')",295,4412369.5,19,0.707014436607,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1137171,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[4.587407,"('nist', '1137132')",295,4412369.5,69,0.574637189011,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1137132,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.4219914,"('nist', '1137182')",295,3075336.5,48,0.612702298352,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1137182,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.4219914,"('nist', '1137141')",295,3075336.5,51,0.643425068544,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1137141,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.9604886,"('nist', '1137126')",295,13804623,3,0.659607968268,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1137126,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",1,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.9604886,"('nist', '1137172')",295,13804623,46,0.615350573201,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1137172,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.5321514,"('nist', '1137170')",295,16139378,4,0.785583585507,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1137170,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.5321514,"('nist', '1137168')",295,16139378,3,0.577784812278,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1137168,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",1,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.5638029,"('nist', '1137171')",295,7634826.5,17,0.689704469212,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1137171,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.9574448,"('nist', '1137127')",295,5159550,3,0.743233378493,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1137127,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.9574448,"('nist', '1137128')",295,5159550,3,0.830522855803,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1137128,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.2253202,"('nist', '1137131')",295,7016955.5,64,0.636909019239,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1137131,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.2253202,"('nist', '1137130')",295,7016955.5,43,0.672219252763,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1137130,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.4018264,"('nist', '1137173')",295,3915730.5,55,0.508092370558,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1137173,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.4018264,"('nist', '1137172')",295,3915730.5,37,0.56611430231,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1137172,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.5774992,"('nist', '1137169')",295,12468076,3,0.743003123629,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1137169,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.5774992,"('nist', '1137168')",295,12468076,3,0.667763343917,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1137168,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",1,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[4.5772744,"('nist', '1137182')",295,5647398.5,41,0.550295921097,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1137182,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.5582457,"('nist', '1137173')",295,5595970,46,0.501221470702,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1137173,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.5582457,"('nist', '1137171')",295,5595970,17,0.642567891393,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1137171,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.7653308,"('nist', '1137127')",295,2793605.5,3,0.778724835186,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1137127,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.7653308,"('nist', '1137130')",295,2793605.5,31,0.626987664746,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1137130,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.212123,"('nist', '1137171')",295,32848720,16,0.57345955991,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1137171,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.3827253,"('nist', '1137131')",295,6869482.5,56,0.591249357233,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1137131,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.3827253,"('nist', '1137168')",295,6869482.5,3,0.781903515084,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1137168,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",1,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.5560339,"('nist', '1137129')",295,7241576.5,8,0.74094081565,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1137129,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.5560339,"('nist', '1137168')",295,7241576.5,3,0.56235129007,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1137168,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",1,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.2152154,"('nist', '1137129')",295,5250852.5,8,0.533806172903,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1137129,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.4128965,"('nist', '1137171')",295,1830547,18,0.744738099043,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1137171,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.5879593,"('nist', '1137170')",295,1975638.125,4,0.682134839993,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1137170,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.5879593,"('nist', '1137128')",295,1975638.125,3,0.656267834186,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1137128,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.5879593,"('nist', '1137141')",295,1975638.125,46,0.728176929167,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1137141,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.9462278,"('nist', '1137141')",295,7410596.5,58,0.570612275695,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1137141,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.9462278,"('nist', '1137132')",295,7410596.5,70,0.520157879905,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1137132,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.3822454,"('nist', '1137129')",295,14211457,8,0.790163940967,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1137129,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.5582097,"('nist', '1137173')",295,12301486,63,0.53980438177,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1137173,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.5582097,"('nist', '1137131')",295,12301486,70,0.637913379896,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1137131,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[4.5755396,"('nist', '1137173')",295,9140919,68,0.598237764155,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1137173,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[4.5755396,"('nist', '1137130')",295,9140919,47,0.709287279598,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1137130,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[4.5755396,"('nist', '1137128')",295,9140919,3,0.739222330125,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1137128,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.2240042,"('nist', '1137174')",295,4660486.5,66,0.509343585634,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1137174,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.5376468,"('nist', '1137129')",295,14679354,9,0.808193525859,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1137129,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.5376468,"('nist', '1137126')",295,14679354,3,0.788923023282,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1137126,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",1,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.9940297,"('nist', '1137129')",295,10250588,10,0.743883816914,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1137129,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.9940297,"('nist', '1137128')",295,10250588,4,0.784774135624,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1137128,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.1663322,"('nist', '1137173')",295,5651770.5,63,0.512550016163,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1137173,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.1663322,"('nist', '1137128')",295,5651770.5,3,0.648367796381,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1137128,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.343349,"('nist', '1137129')",295,7045114,8,0.725915434959,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1137129,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.343349,"('nist', '1137141')",295,7045114,48,0.654736885358,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1137141,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.5162365,"('nist', '1137173')",295,55921940,64,0.543051172466,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1137173,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.5162365,"('nist', '1137172')",295,55921940,42,0.637810261958,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1137172,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.6867283,"('nist', '1137171')",295,4599345,17,0.719670184589,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1137171,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.6867283,"('nist', '1137141')",295,4599345,52,0.647720835904,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1137141,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[7.3993007,"('nist', '1137127')",295,2113855,3,0.767908692468,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1137127,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[7.3993007,"('nist', '1137128')",295,2113855,3,0.86182248371,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1137128,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[7.3993007,"('nist', '1137168')",295,2113855,3,0.728764894774,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1137168,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",1,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[7.5795508,"('nist', '1137130')",295,2545350,37,0.667431527705,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1137130,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[7.7547121,"('nist', '1137170')",295,3091141.5,4,0.825101676466,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1137170,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[7.7547121,"('nist', '1137128')",295,3091141.5,3,0.872634135481,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1137128,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[7.9306368,"('nist', '1137171')",295,2985058,18,0.672876421395,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1137171,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[7.9306368,"('nist', '1137172')",295,2985058,43,0.574761310532,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1137172,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[8.1075741,"('nist', '1137171')",295,2782458.5,17,0.677438273735,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1137171,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[8.1075741,"('nist', '1137168')",295,2782458.5,3,0.780077269255,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1137168,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",1,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[8.3110086,"('nist', '1137170')",295,2150296,4,0.847916340937,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1137170,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[8.3110086,"('nist', '1137172')",295,2150296,40,0.606169156034,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1137172,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[8.4873288,"('nist', '1137170')",295,6111638,4,0.858941917918,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1137170,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[8.4873288,"('nist', '1137128')",295,6111638,3,0.873744700132,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1137128,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[8.9551521,"('nist', '1137130')",295,940292.1875,24,0.63059877045,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1137130,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[8.9551521,"('nist', '1137141')",295,940292.1875,21,0.519644760826,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1137141,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[9.2213399,"('nist', '1137130')",295,1735920.625,33,0.71453931866,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1137130,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[9.7337979,"('nist', '1137171')",295,1220260.5,17,0.649446324332,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1137171,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[4.588362,"('nist', '1137173')",295,3436344.75,64,0.575278494507,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1137173,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[4.588362,"('nist', '1137130')",295,3436344.75,46,0.697681925201,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1137130,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.5449439,"('nist', '1137131')",295,12747732,57,0.574436551003,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1137131,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.5449439,"('nist', '1137141')",295,12747732,42,0.507255288187,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1137141,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.9606292,"('nist', '1137171')",295,14027383,21,0.685003821938,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1137171,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.19174,"('nist', '1137131')",295,25933836,69,0.63651112195,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1137131,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.19174,"('nist', '1137170')",295,25933836,4,0.524329004835,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1137170,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.3673867,"('nist', '1137173')",295,2283837.75,60,0.551693356563,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1137173,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.5408191,"('nist', '1137173')",295,15345425,66,0.541480873483,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1137173,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.5408191,"('nist', '1137171')",295,15345425,18,0.708816808446,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1137171,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.5408191,"('nist', '1137168')",295,15345425,3,0.651935057425,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1137168,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",1,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[9.2173704,"('nist', '1137173')",295,1159241.25,36,0.514503005208,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1137173,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[9.2173704,"('nist', '1137129')",295,1159241.25,7,0.79672378039,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1137129,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[4.5813947,"('nist', '1137131')",295,6611856.5,62,0.645271836336,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1137131,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[4.5813947,"('nist', '1137172')",295,6611856.5,39,0.566547782642,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1137172,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.9624892,"('nist', '1137131')",295,18250468,57,0.616002516893,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1137131,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.9624892,"('nist', '1137172')",295,18250468,36,0.551695049801,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1137172,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.1848419,"('nist', '1137174')",295,23841906,66,0.50446270869,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1137174,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.1848419,"('nist', '1137132')",295,23841906,69,0.576116934808,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1137132,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.3703289,"('nist', '1137130')",295,6734162.5,39,0.632700726202,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1137130,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.544294,"('nist', '1137131')",295,22787212,53,0.603686334422,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1137131,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.544294,"('nist', '1137172')",295,22787212,35,0.522749966013,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1137172,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.9876258,"('nist', '1137131')",295,1315932.75,27,0.639170757889,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1137131,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.4378987,"('nist', '1137129')",295,4441394,11,0.709590465108,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1137129,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.4378987,"('nist', '1137182')",295,4441394,49,0.62807768946,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1137182,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.6957465,"('nist', '1137127')",295,2483398.5,3,0.556902417231,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1137127,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.6957465,"('nist', '1137182')",295,2483398.5,47,0.53894489482,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1137182,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.6957465,"('nist', '1137141')",295,2483398.5,52,0.612920007916,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1137141,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.9599952,"('nist', '1137169')",295,11222540,3,0.82443457594,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1137169,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.9599952,"('nist', '1137168')",295,11222540,3,0.766754585915,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1137168,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",1,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.1887719,"('nist', '1137128')",295,6267781.5,3,0.520513439053,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1137128,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.4235657,"('nist', '1137129')",295,2406887.75,9,0.646405559407,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1137129,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.4235657,"('nist', '1137175')",295,2406887.75,60,0.524144402164,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1137175,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.6003139,"('nist', '1137171')",295,3151973.75,17,0.580963145318,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1137171,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.4446897,"('nist', '1137133')",295,4497176,55,0.546729511878,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1137133,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.4446897,"('nist', '1137174')",295,4497176,66,0.587537149802,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1137174,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.9528712,"('nist', '1137133')",295,8761476,55,0.50589393226,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1137133,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[5.9528712,"('nist', '1137171')",295,8761476,17,0.664039828423,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1137171,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.1961608,"('nist', '1137133')",295,13112875,57,0.534508556242,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1137133,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.1961608,"('nist', '1137182')",295,13112875,47,0.525434710193,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1137182,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.4228671,"('nist', '1137173')",295,2353627.25,60,0.614847373459,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1137173,"13-Keto-9Z,11E-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"JHXAZBBVQSRKJR-BSZOFBHHSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.4228671,"('nist', '1137141')",295,2353627.25,45,0.625310365832,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1137141,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.6002504,"('nist', '1137129')",295,3599297.75,7,0.556065593343,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1137129,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.6002504,"('nist', '1137132')",295,3599297.75,61,0.641567948259,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1137132,"9-Oxo-10E,12Z-octadecadienoic acid",null,4,295.2268,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"LUZSWWYKKLTDHU-ZJHFMPGASA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+","CCCCCC=CC=CC(=O)CCCCCCCC(=O)O",9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,295,9.7]
[6.0498819,"('nist', '1186364')",219,5686354.5,27,0.548589948893,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1186364,"2,6-Di-tert-butyl-4-hydroxymethylphenol",null,4,219.1743,"positive","[M+H-H2O]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C15H24O2",236.17763,"HNURKXXMYARGAY-UHFFFAOYSA-N","InChI=1S/C15H24O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-8,16-17H,9H2,1-6H3","CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CO",3922,"ND","GenotypeAN2",-68779.10861,28106.7740736,-2.4470651961,0.0442975057133,"219.1746@7.23",0.153661893772,219,7.23]
[6.0904925,"('nist', '1186367')",219,2444153.75,28,0.515933018573,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1186367,"2,6-Di-tert-butyl-4-hydroxymethylphenol",null,4,219.1743,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C15H24O2",236.17763,"HNURKXXMYARGAY-UHFFFAOYSA-N","InChI=1S/C15H24O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-8,16-17H,9H2,1-6H3","CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CO",3922,"ND","GenotypeAN2",-68779.10861,28106.7740736,-2.4470651961,0.0442975057133,"219.1746@7.23",0.153661893772,219,7.23]
[6.0904925,"('nist', '1164734')",219,2444153.75,43,0.524148232348,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1164734,"Curcumol",null,4,219.1743,"positive","[M+H-H2O]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C15H24O2",236.17763,"QRMPRVXWPCLVNI-YYFQZIEXSA-N",null,null,3922,"ND","GenotypeAN2",-68779.10861,28106.7740736,-2.4470651961,0.0442975057133,"219.1746@7.23",0.153661893772,219,7.23]
[6.0553088,"('nist', '1186368')",219,11627059,27,0.55858287446,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1186368,"2,6-Di-tert-butyl-4-hydroxymethylphenol",null,4,219.1743,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C15H24O2",236.17763,"HNURKXXMYARGAY-UHFFFAOYSA-N","InChI=1S/C15H24O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-8,16-17H,9H2,1-6H3","CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CO",3922,"ND","GenotypeAN2",-68779.10861,28106.7740736,-2.4470651961,0.0442975057133,"219.1746@7.23",0.153661893772,219,7.23]
[6.0553088,"('nist', '1164738')",219,11627059,51,0.536536947226,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1164738,"Curcumol",null,4,219.1743,"positive","[M+H-H2O]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C15H24O2",236.17763,"QRMPRVXWPCLVNI-YYFQZIEXSA-N",null,null,3922,"ND","GenotypeAN2",-68779.10861,28106.7740736,-2.4470651961,0.0442975057133,"219.1746@7.23",0.153661893772,219,7.23]
[6.0578933,"('nist', '1164737')",219,3916150.75,50,0.542437800667,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1164737,"Curcumol",null,4,219.1743,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C15H24O2",236.17763,"QRMPRVXWPCLVNI-YYFQZIEXSA-N",null,null,3922,"ND","GenotypeAN2",-68779.10861,28106.7740736,-2.4470651961,0.0442975057133,"219.1746@7.23",0.153661893772,219,7.23]
[6.0485318,"('nist', '1164733')",219,3702684.25,52,0.559422651813,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1164733,"Curcumol",null,4,219.1743,"positive","[M+H-H2O]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C15H24O2",236.17763,"QRMPRVXWPCLVNI-YYFQZIEXSA-N",null,null,3922,"ND","GenotypeAN2",-68779.10861,28106.7740736,-2.4470651961,0.0442975057133,"219.1746@7.23",0.153661893772,219,7.23]
[6.0485318,"('nist', '1164736')",219,3702684.25,52,0.50022770048,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1164736,"Curcumol",null,4,219.1743,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C15H24O2",236.17763,"QRMPRVXWPCLVNI-YYFQZIEXSA-N",null,null,3922,"ND","GenotypeAN2",-68779.10861,28106.7740736,-2.4470651961,0.0442975057133,"219.1746@7.23",0.153661893772,219,7.23]
[6.0823112,"('nist', '1186365')",219,1693742.75,22,0.555129774156,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1186365,"2,6-Di-tert-butyl-4-hydroxymethylphenol",null,4,219.1743,"positive","[M+H-H2O]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C15H24O2",236.17763,"HNURKXXMYARGAY-UHFFFAOYSA-N","InChI=1S/C15H24O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-8,16-17H,9H2,1-6H3","CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CO",3922,"ND","GenotypeAN2",-68779.10861,28106.7740736,-2.4470651961,0.0442975057133,"219.1746@7.23",0.153661893772,219,7.23]
[6.0700053,"('nist', '1164733')",219,5582184,47,0.554072930314,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1164733,"Curcumol",null,4,219.1743,"positive","[M+H-H2O]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C15H24O2",236.17763,"QRMPRVXWPCLVNI-YYFQZIEXSA-N",null,null,3922,"ND","GenotypeAN2",-68779.10861,28106.7740736,-2.4470651961,0.0442975057133,"219.1746@7.23",0.153661893772,219,7.23]
[6.0520175,"('nist', '1186368')",219,21313848,27,0.553104057012,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1186368,"2,6-Di-tert-butyl-4-hydroxymethylphenol",null,4,219.1743,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C15H24O2",236.17763,"HNURKXXMYARGAY-UHFFFAOYSA-N","InChI=1S/C15H24O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-8,16-17H,9H2,1-6H3","CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CO",3922,"ND","GenotypeAN2",-68779.10861,28106.7740736,-2.4470651961,0.0442975057133,"219.1746@7.23",0.153661893772,219,7.23]
[6.0457351,"('nist', '1186366')",219,7694645,28,0.541084554097,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1186366,"2,6-Di-tert-butyl-4-hydroxymethylphenol",null,4,219.1743,"positive","[M+H-H2O]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C15H24O2",236.17763,"HNURKXXMYARGAY-UHFFFAOYSA-N","InChI=1S/C15H24O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-8,16-17H,9H2,1-6H3","CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CO",3922,"ND","GenotypeAN2",-68779.10861,28106.7740736,-2.4470651961,0.0442975057133,"219.1746@7.23",0.153661893772,219,7.23]
[6.0457351,"('nist', '1186363')",219,7694645,30,0.53650993693,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1186363,"2,6-Di-tert-butyl-4-hydroxymethylphenol",null,4,219.1743,"positive","[M+H-H2O]+","HCD",0,"Thermo Finnigan Elite Orbitrap",null,"C15H24O2",236.17763,"HNURKXXMYARGAY-UHFFFAOYSA-N","InChI=1S/C15H24O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-8,16-17H,9H2,1-6H3","CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CO",3922,"ND","GenotypeAN2",-68779.10861,28106.7740736,-2.4470651961,0.0442975057133,"219.1746@7.23",0.153661893772,219,7.23]
[4.0605186,"('nist', '1186367')",219,1839728.875,6,0.76345785479,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1186367,"2,6-Di-tert-butyl-4-hydroxymethylphenol",null,4,219.1743,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C15H24O2",236.17763,"HNURKXXMYARGAY-UHFFFAOYSA-N","InChI=1S/C15H24O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-8,16-17H,9H2,1-6H3","CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CO",3922,"ND","GenotypeAN2",-68779.10861,28106.7740736,-2.4470651961,0.0442975057133,"219.1746@7.23",0.153661893772,219,7.23]
[4.0431915,"('nist', '1186366')",219,3862579,39,0.786608022343,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1186366,"2,6-Di-tert-butyl-4-hydroxymethylphenol",null,4,219.1743,"positive","[M+H-H2O]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C15H24O2",236.17763,"HNURKXXMYARGAY-UHFFFAOYSA-N","InChI=1S/C15H24O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-8,16-17H,9H2,1-6H3","CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CO",3922,"ND","GenotypeAN2",-68779.10861,28106.7740736,-2.4470651961,0.0442975057133,"219.1746@7.23",0.153661893772,219,7.23]
[4.0431915,"('nist', '1186377')",219,3862579,42,0.559285177816,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1186377,"2,6-Di-tert-butyl-4-hydroxymethylphenol",null,4,219.1743,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C15H24O2",236.17763,"HNURKXXMYARGAY-UHFFFAOYSA-N","InChI=1S/C15H24O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-8,16-17H,9H2,1-6H3","CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CO",3922,"ND","GenotypeAN2",-68779.10861,28106.7740736,-2.4470651961,0.0442975057133,"219.1746@7.23",0.153661893772,219,7.23]
[4.2430422,"('nist', '1186363')",219,1499786.25,28,0.793237338887,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1186363,"2,6-Di-tert-butyl-4-hydroxymethylphenol",null,4,219.1743,"positive","[M+H-H2O]+","HCD",0,"Thermo Finnigan Elite Orbitrap",null,"C15H24O2",236.17763,"HNURKXXMYARGAY-UHFFFAOYSA-N","InChI=1S/C15H24O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-8,16-17H,9H2,1-6H3","CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CO",3922,"ND","GenotypeAN2",-68779.10861,28106.7740736,-2.4470651961,0.0442975057133,"219.1746@7.23",0.153661893772,219,7.23]
[6.7670653,"('nist', '1186377')",219,3776907,42,0.585393976124,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1186377,"2,6-Di-tert-butyl-4-hydroxymethylphenol",null,4,219.1743,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C15H24O2",236.17763,"HNURKXXMYARGAY-UHFFFAOYSA-N","InChI=1S/C15H24O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-8,16-17H,9H2,1-6H3","CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CO",3922,"ND","GenotypeAN2",-68779.10861,28106.7740736,-2.4470651961,0.0442975057133,"219.1746@7.23",0.153661893772,219,7.23]
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[3.9686854,"('nist', '1164738')",219,3482328.25,64,0.600554531646,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1164738,"Curcumol",null,4,219.1743,"positive","[M+H-H2O]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C15H24O2",236.17763,"QRMPRVXWPCLVNI-YYFQZIEXSA-N",null,null,3922,"ND","GenotypeAN2",-68779.10861,28106.7740736,-2.4470651961,0.0442975057133,"219.1746@7.23",0.153661893772,219,7.23]
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[4.8254208,"('nist', '1164735')",219,5602582,57,0.607815059316,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1164735,"Curcumol",null,4,219.1743,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C15H24O2",236.17763,"QRMPRVXWPCLVNI-YYFQZIEXSA-N",null,null,3922,"ND","GenotypeAN2",-68779.10861,28106.7740736,-2.4470651961,0.0442975057133,"219.1746@7.23",0.153661893772,219,7.23]
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[8.723612,"('nist', '1186363')",219,2075637.125,31,0.732347314079,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1186363,"2,6-Di-tert-butyl-4-hydroxymethylphenol",null,4,219.1743,"positive","[M+H-H2O]+","HCD",0,"Thermo Finnigan Elite Orbitrap",null,"C15H24O2",236.17763,"HNURKXXMYARGAY-UHFFFAOYSA-N","InChI=1S/C15H24O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-8,16-17H,9H2,1-6H3","CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CO",3922,"ND","GenotypeAN2",-68779.10861,28106.7740736,-2.4470651961,0.0442975057133,"219.1746@7.23",0.153661893772,219,7.23]
[8.3567391,"('nist', '1185948')",613,2754600.25,65,0.725832660095,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1185948,"Di-.gamma.-linolenin (6c,9c,12c)",null,4,613.4827,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C39H64O5",612.475376,"JVRVKOOOXHGJKI-HUYIQXHZSA-N","InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,37,40H,3-10,15-16,21-22,27-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-","CCCCCC=CCC=CCC=CCCCCC(=O)OCC(CO)OC(=O)CCCCC=CCC=CCC=CCCCCC",2367,"ND","GenotypeAN2",2303210.07155,719129.95731,3.20277308453,0.0150078960187,"613.4834@8.69",0.0743312856832,613,8.69]
[8.3567391,"('nist', '1185923')",613,2754600.25,64,0.759472476522,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1185923,"Dilinolenin (9c,12c,15c)",null,4,613.4827,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C39H64O5",612.475376,"RAPBJBKXYYMYAY-YTWBPVBXSA-N","InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40H,3-4,9-10,15-16,21-36H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-","CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCC=CCC",6480,"ND","GenotypeAN2",303553.832835,112122.761155,2.70733461883,0.0303156445135,"613.4413@8.48",0.119438734336,613,8.48]
[8.6753038,"('nist', '1185950')",613,2961633.75,96,0.52651507399,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1185950,"Di-.gamma.-linolenin (6c,9c,12c)",null,4,613.4827,"positive","[M+H]+","HCD",49,"Thermo Finnigan Elite Orbitrap",null,"C39H64O5",612.475376,"JVRVKOOOXHGJKI-HUYIQXHZSA-N","InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,37,40H,3-10,15-16,21-22,27-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-","CCCCCC=CCC=CCC=CCCCCC(=O)OCC(CO)OC(=O)CCCCC=CCC=CCC=CCCCCC",10753,"ND","GenotypeAN2",144040.082726,54516.9227473,2.64211689632,0.0333208839901,"612.5357@9.70",0.127016590425,613,9.7]
[8.6753038,"('nist', '1185925')",613,2961633.75,101,0.619705765845,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1185925,"Dilinolenin (9c,12c,15c)",null,4,613.4827,"positive","[M+H]+","HCD",49,"Thermo Finnigan Elite Orbitrap",null,"C39H64O5",612.475376,"RAPBJBKXYYMYAY-YTWBPVBXSA-N","InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40H,3-4,9-10,15-16,21-36H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-","CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCC=CCC",2367,"ND","GenotypeAN2",2303210.07155,719129.95731,3.20277308453,0.0150078960187,"613.4834@8.69",0.0743312856832,613,8.69]
[8.6753038,"('nist', '1185949')",613,2961633.75,97,0.658992402917,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1185949,"Di-.gamma.-linolenin (6c,9c,12c)",null,4,613.4827,"positive","[M+H]+","HCD",36,"Thermo Finnigan Elite Orbitrap",null,"C39H64O5",612.475376,"JVRVKOOOXHGJKI-HUYIQXHZSA-N","InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,37,40H,3-10,15-16,21-22,27-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-","CCCCCC=CCC=CCC=CCCCCC(=O)OCC(CO)OC(=O)CCCCC=CCC=CCC=CCCCCC",6480,"ND","GenotypeAN2",303553.832835,112122.761155,2.70733461883,0.0303156445135,"613.4413@8.48",0.119438734336,613,8.48]
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[8.6861128,"('nist', '1185950')",613,5851120,118,0.595564910058,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1185950,"Di-.gamma.-linolenin (6c,9c,12c)",null,4,613.4827,"positive","[M+H]+","HCD",49,"Thermo Finnigan Elite Orbitrap",null,"C39H64O5",612.475376,"JVRVKOOOXHGJKI-HUYIQXHZSA-N","InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,37,40H,3-10,15-16,21-22,27-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-","CCCCCC=CCC=CCC=CCCCCC(=O)OCC(CO)OC(=O)CCCCC=CCC=CCC=CCCCCC",2367,"ND","GenotypeAN2",2303210.07155,719129.95731,3.20277308453,0.0150078960187,"613.4834@8.69",0.0743312856832,613,8.69]
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[8.3455391,"('nist', '1185950')",613,4093009,102,0.576171126849,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1185950,"Di-.gamma.-linolenin (6c,9c,12c)",null,4,613.4827,"positive","[M+H]+","HCD",49,"Thermo Finnigan Elite Orbitrap",null,"C39H64O5",612.475376,"JVRVKOOOXHGJKI-HUYIQXHZSA-N","InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,37,40H,3-10,15-16,21-22,27-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-","CCCCCC=CCC=CCC=CCCCCC(=O)OCC(CO)OC(=O)CCCCC=CCC=CCC=CCCCCC",2367,"ND","GenotypeAN2",2303210.07155,719129.95731,3.20277308453,0.0150078960187,"613.4834@8.69",0.0743312856832,613,8.69]
[8.3455391,"('nist', '1185949')",613,4093009,96,0.628545536898,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1185949,"Di-.gamma.-linolenin (6c,9c,12c)",null,4,613.4827,"positive","[M+H]+","HCD",36,"Thermo Finnigan Elite Orbitrap",null,"C39H64O5",612.475376,"JVRVKOOOXHGJKI-HUYIQXHZSA-N","InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,37,40H,3-10,15-16,21-22,27-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-","CCCCCC=CCC=CCC=CCCCCC(=O)OCC(CO)OC(=O)CCCCC=CCC=CCC=CCCCCC",2367,"ND","GenotypeAN2",2303210.07155,719129.95731,3.20277308453,0.0150078960187,"613.4834@8.69",0.0743312856832,613,8.69]
[8.3455391,"('nist', '1185924')",613,4093009,97,0.652841734057,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1185924,"Dilinolenin (9c,12c,15c)",null,4,613.4827,"positive","[M+H]+","HCD",36,"Thermo Finnigan Elite Orbitrap",null,"C39H64O5",612.475376,"RAPBJBKXYYMYAY-YTWBPVBXSA-N","InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40H,3-4,9-10,15-16,21-36H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-","CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCC=CCC",10753,"ND","GenotypeAN2",144040.082726,54516.9227473,2.64211689632,0.0333208839901,"612.5357@9.70",0.127016590425,613,9.7]
[8.6686702,"('nist', '1185950')",613,2596432.5,94,0.558239792143,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1185950,"Di-.gamma.-linolenin (6c,9c,12c)",null,4,613.4827,"positive","[M+H]+","HCD",49,"Thermo Finnigan Elite Orbitrap",null,"C39H64O5",612.475376,"JVRVKOOOXHGJKI-HUYIQXHZSA-N","InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,37,40H,3-10,15-16,21-22,27-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-","CCCCCC=CCC=CCC=CCCCCC(=O)OCC(CO)OC(=O)CCCCC=CCC=CCC=CCCCCC",2367,"ND","GenotypeAN2",2303210.07155,719129.95731,3.20277308453,0.0150078960187,"613.4834@8.69",0.0743312856832,613,8.69]
[8.6686702,"('nist', '1185925')",613,2596432.5,95,0.619240098763,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1185925,"Dilinolenin (9c,12c,15c)",null,4,613.4827,"positive","[M+H]+","HCD",49,"Thermo Finnigan Elite Orbitrap",null,"C39H64O5",612.475376,"RAPBJBKXYYMYAY-YTWBPVBXSA-N","InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40H,3-4,9-10,15-16,21-36H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-","CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCC=CCC",2367,"ND","GenotypeAN2",2303210.07155,719129.95731,3.20277308453,0.0150078960187,"613.4834@8.69",0.0743312856832,613,8.69]
[8.6686702,"('nist', '1185949')",613,2596432.5,91,0.623014261185,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1185949,"Di-.gamma.-linolenin (6c,9c,12c)",null,4,613.4827,"positive","[M+H]+","HCD",36,"Thermo Finnigan Elite Orbitrap",null,"C39H64O5",612.475376,"JVRVKOOOXHGJKI-HUYIQXHZSA-N","InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,37,40H,3-10,15-16,21-22,27-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-","CCCCCC=CCC=CCC=CCCCCC(=O)OCC(CO)OC(=O)CCCCC=CCC=CCC=CCCCCC",2367,"ND","GenotypeAN2",2303210.07155,719129.95731,3.20277308453,0.0150078960187,"613.4834@8.69",0.0743312856832,613,8.69]
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[8.3612443,"('nist', '1185949')",613,5832129.5,123,0.624616375127,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1185949,"Di-.gamma.-linolenin (6c,9c,12c)",null,4,613.4827,"positive","[M+H]+","HCD",36,"Thermo Finnigan Elite Orbitrap",null,"C39H64O5",612.475376,"JVRVKOOOXHGJKI-HUYIQXHZSA-N","InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,37,40H,3-10,15-16,21-22,27-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-","CCCCCC=CCC=CCC=CCCCCC(=O)OCC(CO)OC(=O)CCCCC=CCC=CCC=CCCCCC",6480,"ND","GenotypeAN2",303553.832835,112122.761155,2.70733461883,0.0303156445135,"613.4413@8.48",0.119438734336,613,8.48]
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[8.6867578,"('nist', '1185948')",613,4156111.5,52,0.652535691783,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1185948,"Di-.gamma.-linolenin (6c,9c,12c)",null,4,613.4827,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C39H64O5",612.475376,"JVRVKOOOXHGJKI-HUYIQXHZSA-N","InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,37,40H,3-10,15-16,21-22,27-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-","CCCCCC=CCC=CCC=CCCCCC(=O)OCC(CO)OC(=O)CCCCC=CCC=CCC=CCCCCC",2367,"ND","GenotypeAN2",2303210.07155,719129.95731,3.20277308453,0.0150078960187,"613.4834@8.69",0.0743312856832,613,8.69]
[8.6867578,"('nist', '1185923')",613,4156111.5,49,0.682045271664,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1185923,"Dilinolenin (9c,12c,15c)",null,4,613.4827,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C39H64O5",612.475376,"RAPBJBKXYYMYAY-YTWBPVBXSA-N","InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40H,3-4,9-10,15-16,21-36H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-","CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCC=CCC",10753,"ND","GenotypeAN2",144040.082726,54516.9227473,2.64211689632,0.0333208839901,"612.5357@9.70",0.127016590425,613,9.7]
[8.6867578,"('nist', '1185949')",613,4156111.5,103,0.614792386396,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1185949,"Di-.gamma.-linolenin (6c,9c,12c)",null,4,613.4827,"positive","[M+H]+","HCD",36,"Thermo Finnigan Elite Orbitrap",null,"C39H64O5",612.475376,"JVRVKOOOXHGJKI-HUYIQXHZSA-N","InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,37,40H,3-10,15-16,21-22,27-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-","CCCCCC=CCC=CCC=CCCCCC(=O)OCC(CO)OC(=O)CCCCC=CCC=CCC=CCCCCC",6480,"ND","GenotypeAN2",303553.832835,112122.761155,2.70733461883,0.0303156445135,"613.4413@8.48",0.119438734336,613,8.48]
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[8.6743369,"('nist', '1185950')",613,5089681,127,0.514293398036,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1185950,"Di-.gamma.-linolenin (6c,9c,12c)",null,4,613.4827,"positive","[M+H]+","HCD",49,"Thermo Finnigan Elite Orbitrap",null,"C39H64O5",612.475376,"JVRVKOOOXHGJKI-HUYIQXHZSA-N","InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,37,40H,3-10,15-16,21-22,27-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-","CCCCCC=CCC=CCC=CCCCCC(=O)OCC(CO)OC(=O)CCCCC=CCC=CCC=CCCCCC",6480,"ND","GenotypeAN2",303553.832835,112122.761155,2.70733461883,0.0303156445135,"613.4413@8.48",0.119438734336,613,8.48]
[8.6743369,"('nist', '1185925')",613,5089681,134,0.593225757462,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1185925,"Dilinolenin (9c,12c,15c)",null,4,613.4827,"positive","[M+H]+","HCD",49,"Thermo Finnigan Elite Orbitrap",null,"C39H64O5",612.475376,"RAPBJBKXYYMYAY-YTWBPVBXSA-N","InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40H,3-4,9-10,15-16,21-36H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-","CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCC=CCC",6480,"ND","GenotypeAN2",303553.832835,112122.761155,2.70733461883,0.0303156445135,"613.4413@8.48",0.119438734336,613,8.48]
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[9.9700758,"('nist', '1185948')",613,1025550.9375,5,0.776337660363,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1185948,"Di-.gamma.-linolenin (6c,9c,12c)",null,4,613.4827,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C39H64O5",612.475376,"JVRVKOOOXHGJKI-HUYIQXHZSA-N","InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,37,40H,3-10,15-16,21-22,27-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-","CCCCCC=CCC=CCC=CCCCCC(=O)OCC(CO)OC(=O)CCCCC=CCC=CCC=CCCCCC",2367,"ND","GenotypeAN2",2303210.07155,719129.95731,3.20277308453,0.0150078960187,"613.4834@8.69",0.0743312856832,613,8.69]
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[8.3566767,"('nist', '1185948')",613,8122839.5,66,0.75495338115,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1185948,"Di-.gamma.-linolenin (6c,9c,12c)",null,4,613.4827,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C39H64O5",612.475376,"JVRVKOOOXHGJKI-HUYIQXHZSA-N","InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,37,40H,3-10,15-16,21-22,27-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-","CCCCCC=CCC=CCC=CCCCCC(=O)OCC(CO)OC(=O)CCCCC=CCC=CCC=CCCCCC",10753,"ND","GenotypeAN2",144040.082726,54516.9227473,2.64211689632,0.0333208839901,"612.5357@9.70",0.127016590425,613,9.7]
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[8.3694877,"('nist', '1185948')",613,9915229,63,0.718359922777,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1185948,"Di-.gamma.-linolenin (6c,9c,12c)",null,4,613.4827,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C39H64O5",612.475376,"JVRVKOOOXHGJKI-HUYIQXHZSA-N","InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,37,40H,3-10,15-16,21-22,27-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-","CCCCCC=CCC=CCC=CCCCCC(=O)OCC(CO)OC(=O)CCCCC=CCC=CCC=CCCCCC",6480,"ND","GenotypeAN2",303553.832835,112122.761155,2.70733461883,0.0303156445135,"613.4413@8.48",0.119438734336,613,8.48]
[8.3694877,"('nist', '1185948')",613,9915229,63,0.718359922777,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1185948,"Di-.gamma.-linolenin (6c,9c,12c)",null,4,613.4827,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C39H64O5",612.475376,"JVRVKOOOXHGJKI-HUYIQXHZSA-N","InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,37,40H,3-10,15-16,21-22,27-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-","CCCCCC=CCC=CCC=CCCCCC(=O)OCC(CO)OC(=O)CCCCC=CCC=CCC=CCCCCC",2367,"ND","GenotypeAN2",2303210.07155,719129.95731,3.20277308453,0.0150078960187,"613.4834@8.69",0.0743312856832,613,8.69]
[8.3694877,"('nist', '1185924')",613,9915229,127,0.702537601943,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1185924,"Dilinolenin (9c,12c,15c)",null,4,613.4827,"positive","[M+H]+","HCD",36,"Thermo Finnigan Elite Orbitrap",null,"C39H64O5",612.475376,"RAPBJBKXYYMYAY-YTWBPVBXSA-N","InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40H,3-4,9-10,15-16,21-36H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-","CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCC=CCC",2367,"ND","GenotypeAN2",2303210.07155,719129.95731,3.20277308453,0.0150078960187,"613.4834@8.69",0.0743312856832,613,8.69]
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[8.3569018,"('nist', '1185923')",613,6630318.5,77,0.757494300934,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1185923,"Dilinolenin (9c,12c,15c)",null,4,613.4827,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C39H64O5",612.475376,"RAPBJBKXYYMYAY-YTWBPVBXSA-N","InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40H,3-4,9-10,15-16,21-36H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-","CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCC=CCC",6480,"ND","GenotypeAN2",303553.832835,112122.761155,2.70733461883,0.0303156445135,"613.4413@8.48",0.119438734336,613,8.48]
[8.3569018,"('nist', '1185949')",613,6630318.5,166,0.660421263685,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1185949,"Di-.gamma.-linolenin (6c,9c,12c)",null,4,613.4827,"positive","[M+H]+","HCD",36,"Thermo Finnigan Elite Orbitrap",null,"C39H64O5",612.475376,"JVRVKOOOXHGJKI-HUYIQXHZSA-N","InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,37,40H,3-10,15-16,21-22,27-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-","CCCCCC=CCC=CCC=CCCCCC(=O)OCC(CO)OC(=O)CCCCC=CCC=CCC=CCCCCC",2367,"ND","GenotypeAN2",2303210.07155,719129.95731,3.20277308453,0.0150078960187,"613.4834@8.69",0.0743312856832,613,8.69]
[8.678573,"('nist', '1185948')",613,3409437,62,0.723929580718,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1185948,"Di-.gamma.-linolenin (6c,9c,12c)",null,4,613.4827,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C39H64O5",612.475376,"JVRVKOOOXHGJKI-HUYIQXHZSA-N","InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,37,40H,3-10,15-16,21-22,27-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-","CCCCCC=CCC=CCC=CCCCCC(=O)OCC(CO)OC(=O)CCCCC=CCC=CCC=CCCCCC",6480,"ND","GenotypeAN2",303553.832835,112122.761155,2.70733461883,0.0303156445135,"613.4413@8.48",0.119438734336,613,8.48]
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[8.3615373,"('nist', '1185925')",613,8833518,139,0.612281259566,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1185925,"Dilinolenin (9c,12c,15c)",null,4,613.4827,"positive","[M+H]+","HCD",49,"Thermo Finnigan Elite Orbitrap",null,"C39H64O5",612.475376,"RAPBJBKXYYMYAY-YTWBPVBXSA-N","InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40H,3-4,9-10,15-16,21-36H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-","CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCC=CCC",10753,"ND","GenotypeAN2",144040.082726,54516.9227473,2.64211689632,0.0333208839901,"612.5357@9.70",0.127016590425,613,9.7]
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[8.6848721,"('nist', '1185950')",613,3225311.5,111,0.546447946818,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1185950,"Di-.gamma.-linolenin (6c,9c,12c)",null,4,613.4827,"positive","[M+H]+","HCD",49,"Thermo Finnigan Elite Orbitrap",null,"C39H64O5",612.475376,"JVRVKOOOXHGJKI-HUYIQXHZSA-N","InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,37,40H,3-10,15-16,21-22,27-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-","CCCCCC=CCC=CCC=CCCCCC(=O)OCC(CO)OC(=O)CCCCC=CCC=CCC=CCCCCC",10753,"ND","GenotypeAN2",144040.082726,54516.9227473,2.64211689632,0.0333208839901,"612.5357@9.70",0.127016590425,613,9.7]
[8.6848721,"('nist', '1185925')",613,3225311.5,117,0.627496834785,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1185925,"Dilinolenin (9c,12c,15c)",null,4,613.4827,"positive","[M+H]+","HCD",49,"Thermo Finnigan Elite Orbitrap",null,"C39H64O5",612.475376,"RAPBJBKXYYMYAY-YTWBPVBXSA-N","InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40H,3-4,9-10,15-16,21-36H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-","CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCC=CCC",2367,"ND","GenotypeAN2",2303210.07155,719129.95731,3.20277308453,0.0150078960187,"613.4834@8.69",0.0743312856832,613,8.69]
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[1.2902884,"('nist', '1185070')",123,777409.3125,7,0.571521591131,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1185070,"4-Hydroxybenzaldehyde",null,4,123.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C7H6O2",122.0367794,"RGHHSNMVTDWUBI-UHFFFAOYSA-N","InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H","C1=CC(=CC=C1C=O)O",584,"ND","GenotypeAN2",-620260.92875,201353.731128,-3.08045411066,0.0178040206177,"123.0489@10.42",0.0832557011155,123,10.42]
[1.2902884,"('nist', '1222347')",123,777409.3125,8,0.548492051324,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1222347,"Salicylaldehyde",null,4,123.0441,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C7H6O2",122.0367794,"SMQUZDBALVYZAC-UHFFFAOYSA-N","InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H","C1=CC=C(C(=C1)C=O)O",9966,"ND","GenotypeAN2",152126.048253,63593.5813571,2.39216041944,0.0480161080849,"123.1171@7.81",0.162899401092,123,7.81]
[1.5344952,"('nist', '1222348')",123,918531.625,8,0.619856624197,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1222348,"Salicylaldehyde",null,4,123.0441,"positive","[M+H]+","HCD",12,"Thermo Finnigan Velos Orbitrap",null,"C7H6O2",122.0367794,"SMQUZDBALVYZAC-UHFFFAOYSA-N","InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H","C1=CC=C(C(=C1)C=O)O",9966,"ND","GenotypeAN2",152126.048253,63593.5813571,2.39216041944,0.0480161080849,"123.1171@7.81",0.162899401092,123,7.81]
[1.5344952,"('nist', '1185068')",123,918531.625,3,0.59791025586,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1185068,"4-Hydroxybenzaldehyde",null,4,123.0441,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H6O2",122.0367794,"RGHHSNMVTDWUBI-UHFFFAOYSA-N","InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H","C1=CC(=CC=C1C=O)O",584,"ND","GenotypeAN2",-620260.92875,201353.731128,-3.08045411066,0.0178040206177,"123.0489@10.42",0.0832557011155,123,10.42]
[1.9010199,"('nist', '1185070')",123,759086.25,6,0.547510036298,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1185070,"4-Hydroxybenzaldehyde",null,4,123.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C7H6O2",122.0367794,"RGHHSNMVTDWUBI-UHFFFAOYSA-N","InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H","C1=CC(=CC=C1C=O)O",9966,"ND","GenotypeAN2",152126.048253,63593.5813571,2.39216041944,0.0480161080849,"123.1171@7.81",0.162899401092,123,7.81]
[1.9010199,"('nist', '1185069')",123,759086.25,6,0.564825323551,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1185069,"4-Hydroxybenzaldehyde",null,4,123.0441,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C7H6O2",122.0367794,"RGHHSNMVTDWUBI-UHFFFAOYSA-N","InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H","C1=CC(=CC=C1C=O)O",9966,"ND","GenotypeAN2",152126.048253,63593.5813571,2.39216041944,0.0480161080849,"123.1171@7.81",0.162899401092,123,7.81]
[1.1752482,"('nist', '1222347')",123,687166.75,6,0.591015836517,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1222347,"Salicylaldehyde",null,4,123.0441,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C7H6O2",122.0367794,"SMQUZDBALVYZAC-UHFFFAOYSA-N","InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H","C1=CC=C(C(=C1)C=O)O",9966,"ND","GenotypeAN2",152126.048253,63593.5813571,2.39216041944,0.0480161080849,"123.1171@7.81",0.162899401092,123,7.81]
[1.1752482,"('nist', '1185069')",123,687166.75,6,0.57424098503,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1185069,"4-Hydroxybenzaldehyde",null,4,123.0441,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C7H6O2",122.0367794,"RGHHSNMVTDWUBI-UHFFFAOYSA-N","InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H","C1=CC(=CC=C1C=O)O",584,"ND","GenotypeAN2",-620260.92875,201353.731128,-3.08045411066,0.0178040206177,"123.0489@10.42",0.0832557011155,123,10.42]
[1.3495841,"('nist', '1185068')",123,757468.5625,3,0.631959904729,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1185068,"4-Hydroxybenzaldehyde",null,4,123.0441,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H6O2",122.0367794,"RGHHSNMVTDWUBI-UHFFFAOYSA-N","InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H","C1=CC(=CC=C1C=O)O",584,"ND","GenotypeAN2",-620260.92875,201353.731128,-3.08045411066,0.0178040206177,"123.0489@10.42",0.0832557011155,123,10.42]
[1.5284484,"('nist', '1185070')",123,814265.1875,5,0.553430794311,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1185070,"4-Hydroxybenzaldehyde",null,4,123.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C7H6O2",122.0367794,"RGHHSNMVTDWUBI-UHFFFAOYSA-N","InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H","C1=CC(=CC=C1C=O)O",9966,"ND","GenotypeAN2",152126.048253,63593.5813571,2.39216041944,0.0480161080849,"123.1171@7.81",0.162899401092,123,7.81]
[1.5284484,"('nist', '1222348')",123,814265.1875,7,0.605254932068,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1222348,"Salicylaldehyde",null,4,123.0441,"positive","[M+H]+","HCD",12,"Thermo Finnigan Velos Orbitrap",null,"C7H6O2",122.0367794,"SMQUZDBALVYZAC-UHFFFAOYSA-N","InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H","C1=CC=C(C(=C1)C=O)O",584,"ND","GenotypeAN2",-620260.92875,201353.731128,-3.08045411066,0.0178040206177,"123.0489@10.42",0.0832557011155,123,10.42]
[1.5284484,"('nist', '1185069')",123,814265.1875,6,0.587134054865,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1185069,"4-Hydroxybenzaldehyde",null,4,123.0441,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C7H6O2",122.0367794,"RGHHSNMVTDWUBI-UHFFFAOYSA-N","InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H","C1=CC(=CC=C1C=O)O",584,"ND","GenotypeAN2",-620260.92875,201353.731128,-3.08045411066,0.0178040206177,"123.0489@10.42",0.0832557011155,123,10.42]
[1.8281718,"('nist', '1185068')",123,738205.8125,3,0.624112812859,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1185068,"4-Hydroxybenzaldehyde",null,4,123.0441,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H6O2",122.0367794,"RGHHSNMVTDWUBI-UHFFFAOYSA-N","InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H","C1=CC(=CC=C1C=O)O",584,"ND","GenotypeAN2",-620260.92875,201353.731128,-3.08045411066,0.0178040206177,"123.0489@10.42",0.0832557011155,123,10.42]
[1.8281718,"('nist', '1185068')",123,738205.8125,3,0.624112812859,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1185068,"4-Hydroxybenzaldehyde",null,4,123.0441,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H6O2",122.0367794,"RGHHSNMVTDWUBI-UHFFFAOYSA-N","InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H","C1=CC(=CC=C1C=O)O",9966,"ND","GenotypeAN2",152126.048253,63593.5813571,2.39216041944,0.0480161080849,"123.1171@7.81",0.162899401092,123,7.81]
[2.0035178,"('nist', '1222348')",123,854056.0625,8,0.599894327906,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1222348,"Salicylaldehyde",null,4,123.0441,"positive","[M+H]+","HCD",12,"Thermo Finnigan Velos Orbitrap",null,"C7H6O2",122.0367794,"SMQUZDBALVYZAC-UHFFFAOYSA-N","InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H","C1=CC=C(C(=C1)C=O)O",9966,"ND","GenotypeAN2",152126.048253,63593.5813571,2.39216041944,0.0480161080849,"123.1171@7.81",0.162899401092,123,7.81]
[2.6784009,"('nist', '1222348')",123,9799199,7,0.576439023638,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1222348,"Salicylaldehyde",null,4,123.0441,"positive","[M+H]+","HCD",12,"Thermo Finnigan Velos Orbitrap",null,"C7H6O2",122.0367794,"SMQUZDBALVYZAC-UHFFFAOYSA-N","InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H","C1=CC=C(C(=C1)C=O)O",584,"ND","GenotypeAN2",-620260.92875,201353.731128,-3.08045411066,0.0178040206177,"123.0489@10.42",0.0832557011155,123,10.42]
[2.6784009,"('nist', '1222348')",123,9799199,7,0.576439023638,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1222348,"Salicylaldehyde",null,4,123.0441,"positive","[M+H]+","HCD",12,"Thermo Finnigan Velos Orbitrap",null,"C7H6O2",122.0367794,"SMQUZDBALVYZAC-UHFFFAOYSA-N","InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H","C1=CC=C(C(=C1)C=O)O",9966,"ND","GenotypeAN2",152126.048253,63593.5813571,2.39216041944,0.0480161080849,"123.1171@7.81",0.162899401092,123,7.81]
[2.6756676,"('nist', '1185068')",123,6406197,5,0.512448020803,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1185068,"4-Hydroxybenzaldehyde",null,4,123.0441,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H6O2",122.0367794,"RGHHSNMVTDWUBI-UHFFFAOYSA-N","InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H","C1=CC(=CC=C1C=O)O",9966,"ND","GenotypeAN2",152126.048253,63593.5813571,2.39216041944,0.0480161080849,"123.1171@7.81",0.162899401092,123,7.81]
[2.6825584,"('nist', '1222348')",123,13607057,7,0.717292450347,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1222348,"Salicylaldehyde",null,4,123.0441,"positive","[M+H]+","HCD",12,"Thermo Finnigan Velos Orbitrap",null,"C7H6O2",122.0367794,"SMQUZDBALVYZAC-UHFFFAOYSA-N","InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H","C1=CC=C(C(=C1)C=O)O",9966,"ND","GenotypeAN2",152126.048253,63593.5813571,2.39216041944,0.0480161080849,"123.1171@7.81",0.162899401092,123,7.81]
[2.6825584,"('nist', '1222343')",123,13607057,4,0.534840797651,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1222343,"Salicylaldehyde",null,4,123.0441,"positive","[M+H]+","HCD",2,"Thermo Finnigan Velos Orbitrap",null,"C7H6O2",122.0367794,"SMQUZDBALVYZAC-UHFFFAOYSA-N","InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H","C1=CC=C(C(=C1)C=O)O",584,"ND","GenotypeAN2",-620260.92875,201353.731128,-3.08045411066,0.0178040206177,"123.0489@10.42",0.0832557011155,123,10.42]
[2.6825584,"('nist', '1185069')",123,13607057,7,0.68678832363,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1185069,"4-Hydroxybenzaldehyde",null,4,123.0441,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C7H6O2",122.0367794,"RGHHSNMVTDWUBI-UHFFFAOYSA-N","InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H","C1=CC(=CC=C1C=O)O",584,"ND","GenotypeAN2",-620260.92875,201353.731128,-3.08045411066,0.0178040206177,"123.0489@10.42",0.0832557011155,123,10.42]
[2.6825584,"('nist', '1222345')",123,13607057,5,0.564806302234,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1222345,"Salicylaldehyde",null,4,123.0441,"positive","[M+H]+","HCD",4,"Thermo Finnigan Velos Orbitrap",null,"C7H6O2",122.0367794,"SMQUZDBALVYZAC-UHFFFAOYSA-N","InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H","C1=CC=C(C(=C1)C=O)O",584,"ND","GenotypeAN2",-620260.92875,201353.731128,-3.08045411066,0.0178040206177,"123.0489@10.42",0.0832557011155,123,10.42]
[2.8923416,"('nist', '1222347')",123,11032138,6,0.546657091352,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1222347,"Salicylaldehyde",null,4,123.0441,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C7H6O2",122.0367794,"SMQUZDBALVYZAC-UHFFFAOYSA-N","InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H","C1=CC=C(C(=C1)C=O)O",584,"ND","GenotypeAN2",-620260.92875,201353.731128,-3.08045411066,0.0178040206177,"123.0489@10.42",0.0832557011155,123,10.42]
[2.6810864,"('nist', '1222346')",123,12336814,5,0.553345144627,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1222346,"Salicylaldehyde",null,4,123.0441,"positive","[M+H]+","HCD",7,"Thermo Finnigan Velos Orbitrap",null,"C7H6O2",122.0367794,"SMQUZDBALVYZAC-UHFFFAOYSA-N","InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H","C1=CC=C(C(=C1)C=O)O",584,"ND","GenotypeAN2",-620260.92875,201353.731128,-3.08045411066,0.0178040206177,"123.0489@10.42",0.0832557011155,123,10.42]
[2.6810864,"('nist', '1185067')",123,12336814,4,0.613612419031,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1185067,"4-Hydroxybenzaldehyde",null,4,123.0441,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H6O2",122.0367794,"RGHHSNMVTDWUBI-UHFFFAOYSA-N","InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H","C1=CC(=CC=C1C=O)O",584,"ND","GenotypeAN2",-620260.92875,201353.731128,-3.08045411066,0.0178040206177,"123.0489@10.42",0.0832557011155,123,10.42]
[2.6810864,"('nist', '1185069')",123,12336814,8,0.612778156481,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1185069,"4-Hydroxybenzaldehyde",null,4,123.0441,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C7H6O2",122.0367794,"RGHHSNMVTDWUBI-UHFFFAOYSA-N","InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H","C1=CC(=CC=C1C=O)O",9966,"ND","GenotypeAN2",152126.048253,63593.5813571,2.39216041944,0.0480161080849,"123.1171@7.81",0.162899401092,123,7.81]
[2.6810864,"('nist', '1222345')",123,12336814,4,0.51459972805,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1222345,"Salicylaldehyde",null,4,123.0441,"positive","[M+H]+","HCD",4,"Thermo Finnigan Velos Orbitrap",null,"C7H6O2",122.0367794,"SMQUZDBALVYZAC-UHFFFAOYSA-N","InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H","C1=CC=C(C(=C1)C=O)O",9966,"ND","GenotypeAN2",152126.048253,63593.5813571,2.39216041944,0.0480161080849,"123.1171@7.81",0.162899401092,123,7.81]
[2.8920769,"('nist', '1185070')",123,9850194,7,0.540397879913,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1185070,"4-Hydroxybenzaldehyde",null,4,123.0441,"positive","[M+H]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C7H6O2",122.0367794,"RGHHSNMVTDWUBI-UHFFFAOYSA-N","InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H","C1=CC(=CC=C1C=O)O",9966,"ND","GenotypeAN2",152126.048253,63593.5813571,2.39216041944,0.0480161080849,"123.1171@7.81",0.162899401092,123,7.81]
[2.8920769,"('nist', '1185069')",123,9850194,7,0.559734818081,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1185069,"4-Hydroxybenzaldehyde",null,4,123.0441,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C7H6O2",122.0367794,"RGHHSNMVTDWUBI-UHFFFAOYSA-N","InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H","C1=CC(=CC=C1C=O)O",9966,"ND","GenotypeAN2",152126.048253,63593.5813571,2.39216041944,0.0480161080849,"123.1171@7.81",0.162899401092,123,7.81]
[2.7941269,"('nist', '1146548')",221,6487841.5,5,0.603289439507,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1146548,"2-Ethyl-2-(p-tolyl)malonamide",null,4,221.1285,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C12H16N2O2",220.121178,"OUDOLYGETKWQIK-UHFFFAOYSA-N","InChI=1S/C12H16N2O2/c1-3-12(10(13)15,11(14)16)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H2,13,15)(H2,14,16)","CCC(C1=CC=C(C=C1)C)(C(=O)N)C(=O)N",2459,"ND","GenotypeAN2",14663422.2495,5431511.32681,2.69969468298,0.0306525664438,"221.1286@2.76",0.120364017807,221,2.76]
[2.6988083,"('nist', '1146548')",221,10722448,5,0.630023825158,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1146548,"2-Ethyl-2-(p-tolyl)malonamide",null,4,221.1285,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C12H16N2O2",220.121178,"OUDOLYGETKWQIK-UHFFFAOYSA-N","InChI=1S/C12H16N2O2/c1-3-12(10(13)15,11(14)16)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H2,13,15)(H2,14,16)","CCC(C1=CC=C(C=C1)C)(C(=O)N)C(=O)N",8178,"ND","GenotypeAN2",-407682.797872,141321.196551,-2.88479582555,0.0234901342009,"221.1242@5.22",0.100476298468,221,5.22]
[2.6107823,"('nist', '1146549')",221,12648376,5,0.689532388495,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1146549,"2-Ethyl-2-(p-tolyl)malonamide",null,4,221.1285,"positive","[M+H]+","HCD",4,"Thermo Finnigan Elite Orbitrap",null,"C12H16N2O2",220.121178,"OUDOLYGETKWQIK-UHFFFAOYSA-N","InChI=1S/C12H16N2O2/c1-3-12(10(13)15,11(14)16)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H2,13,15)(H2,14,16)","CCC(C1=CC=C(C=C1)C)(C(=O)N)C(=O)N",8178,"ND","GenotypeAN2",-407682.797872,141321.196551,-2.88479582555,0.0234901342009,"221.1242@5.22",0.100476298468,221,5.22]
[2.6919053,"('nist', '1146547')",221,15248595,4,0.715188499956,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1146547,"2-Ethyl-2-(p-tolyl)malonamide",null,4,221.1285,"positive","[M+H]+","HCD",0,"Thermo Finnigan Elite Orbitrap",null,"C12H16N2O2",220.121178,"OUDOLYGETKWQIK-UHFFFAOYSA-N","InChI=1S/C12H16N2O2/c1-3-12(10(13)15,11(14)16)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H2,13,15)(H2,14,16)","CCC(C1=CC=C(C=C1)C)(C(=O)N)C(=O)N",8178,"ND","GenotypeAN2",-407682.797872,141321.196551,-2.88479582555,0.0234901342009,"221.1242@5.22",0.100476298468,221,5.22]
[2.7038621,"('nist', '1146548')",221,5922704.5,4,0.723226695138,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1146548,"2-Ethyl-2-(p-tolyl)malonamide",null,4,221.1285,"positive","[M+H]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C12H16N2O2",220.121178,"OUDOLYGETKWQIK-UHFFFAOYSA-N","InChI=1S/C12H16N2O2/c1-3-12(10(13)15,11(14)16)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H2,13,15)(H2,14,16)","CCC(C1=CC=C(C=C1)C)(C(=O)N)C(=O)N",8178,"ND","GenotypeAN2",-407682.797872,141321.196551,-2.88479582555,0.0234901342009,"221.1242@5.22",0.100476298468,221,5.22]
[2.7141477,"('nist', '1146547')",221,4728994,5,0.708910111299,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1146547,"2-Ethyl-2-(p-tolyl)malonamide",null,4,221.1285,"positive","[M+H]+","HCD",0,"Thermo Finnigan Elite Orbitrap",null,"C12H16N2O2",220.121178,"OUDOLYGETKWQIK-UHFFFAOYSA-N","InChI=1S/C12H16N2O2/c1-3-12(10(13)15,11(14)16)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H2,13,15)(H2,14,16)","CCC(C1=CC=C(C=C1)C)(C(=O)N)C(=O)N",8178,"ND","GenotypeAN2",-407682.797872,141321.196551,-2.88479582555,0.0234901342009,"221.1242@5.22",0.100476298468,221,5.22]
[2.6028721,"('nist', '1146549')",221,10393943,5,0.640047160871,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1146549,"2-Ethyl-2-(p-tolyl)malonamide",null,4,221.1285,"positive","[M+H]+","HCD",4,"Thermo Finnigan Elite Orbitrap",null,"C12H16N2O2",220.121178,"OUDOLYGETKWQIK-UHFFFAOYSA-N","InChI=1S/C12H16N2O2/c1-3-12(10(13)15,11(14)16)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H2,13,15)(H2,14,16)","CCC(C1=CC=C(C=C1)C)(C(=O)N)C(=O)N",2459,"ND","GenotypeAN2",14663422.2495,5431511.32681,2.69969468298,0.0306525664438,"221.1286@2.76",0.120364017807,221,2.76]
[2.7809553,"('nist', '1146547')",221,5081702,4,0.701922776909,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1146547,"2-Ethyl-2-(p-tolyl)malonamide",null,4,221.1285,"positive","[M+H]+","HCD",0,"Thermo Finnigan Elite Orbitrap",null,"C12H16N2O2",220.121178,"OUDOLYGETKWQIK-UHFFFAOYSA-N","InChI=1S/C12H16N2O2/c1-3-12(10(13)15,11(14)16)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H2,13,15)(H2,14,16)","CCC(C1=CC=C(C=C1)C)(C(=O)N)C(=O)N",2459,"ND","GenotypeAN2",14663422.2495,5431511.32681,2.69969468298,0.0306525664438,"221.1286@2.76",0.120364017807,221,2.76]
[6.9079914,"('nist', '1205235')",395,3363544.5,5,0.624580638373,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1205235,"9S,11,15S-Trihydroxythrombox-13E-enoic acid",null,4,395.2404,"positive","[M+Na]+","HCD",31,"Thermo Finnigan Elite Orbitrap",null,"C20H36O6",372.251188,"JSDWWNLTJCCSAV-VZBVYBAISA-N","InChI=1S/C20H36O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h12-13,15-18,20-22,25H,2-11,14H2,1H3,(H,23,24)/b13-12+/t15-,16-,17-,18+,20?/m0/s1","CCCCCC(C=CC1C(C(CC(O1)O)O)CCCCCCC(=O)O)O",10383,"ND","GenotypeAN2",1996282.17541,562482.415917,3.54905703523,0.0093555579234,"395.2418@6.90",0.0546478209214,395,6.9]
[6.9183528,"('nist', '1205233')",395,1528932,5,0.825923860461,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1205233,"9S,11,15S-Trihydroxythrombox-13E-enoic acid",null,4,395.2404,"positive","[M+Na]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C20H36O6",372.251188,"JSDWWNLTJCCSAV-VZBVYBAISA-N","InChI=1S/C20H36O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h12-13,15-18,20-22,25H,2-11,14H2,1H3,(H,23,24)/b13-12+/t15-,16-,17-,18+,20?/m0/s1","CCCCCC(C=CC1C(C(CC(O1)O)O)CCCCCCC(=O)O)O",10383,"ND","GenotypeAN2",1996282.17541,562482.415917,3.54905703523,0.0093555579234,"395.2418@6.90",0.0546478209214,395,6.9]
[6.906807,"('nist', '1205235')",395,2278974.25,5,0.626568719337,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1205235,"9S,11,15S-Trihydroxythrombox-13E-enoic acid",null,4,395.2404,"positive","[M+Na]+","HCD",31,"Thermo Finnigan Elite Orbitrap",null,"C20H36O6",372.251188,"JSDWWNLTJCCSAV-VZBVYBAISA-N","InChI=1S/C20H36O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h12-13,15-18,20-22,25H,2-11,14H2,1H3,(H,23,24)/b13-12+/t15-,16-,17-,18+,20?/m0/s1","CCCCCC(C=CC1C(C(CC(O1)O)O)CCCCCCC(=O)O)O",10383,"ND","GenotypeAN2",1996282.17541,562482.415917,3.54905703523,0.0093555579234,"395.2418@6.90",0.0546478209214,395,6.9]
[7.7249096,"('nist', '1215516')",379,1002361.6875,3,0.769552928873,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1215516,"9S,11R,15S-Trihydroxy-13E-prostaenoic acid",null,4,379.2455,"positive","[M+Na]+","HCD",26,"Thermo Finnigan Velos Orbitrap",null,"C20H36O5",356.256275,"DZUXGQBLFALXCR-CDIPTNKSSA-N","InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-,19+/m0/s1","CCCCCC(C=CC1C(CC(C1CCCCCCC(=O)O)O)O)O",9978,"ND","GenotypeAN2",1366993.3553,433834.684543,3.15095450872,0.0161305646711,"379.2464@7.72",0.0779533170776,379,7.72]
[7.7249096,"('nist', '1215347')",379,1002361.6875,3,0.715071952178,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1215347,"16,16-Dimethyl-6-ketoprostaglandin E1",null,4,379.2479,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Velos Orbitrap",null,"C22H36O6",396.251188,"BWEWJWWBXZXMHO-XDCFTEKWSA-N","InChI=1S/C22H36O6/c1-4-5-12-22(2,3)20(26)11-10-16-17(19(25)14-18(16)24)13-15(23)8-6-7-9-21(27)28/h10-11,16-18,20,24,26H,4-9,12-14H2,1-3H3,(H,27,28)/b11-10+/t16-,17-,18-,20-/m1/s1","CCCCC(C)(C)C(C=CC1C(CC(=O)C1CC(=O)CCCCC(=O)O)O)O",12564,"ND","GenotypeAN2",29532.509768,10370.0215918,2.84787350792,0.0247637299324,"379.2099@8.10",0.104046677679,379,8.1]
[7.7189265,"('nist', '1215515')",379,1447800.375,3,0.67819905242,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1215515,"9S,11R,15S-Trihydroxy-13E-prostaenoic acid",null,4,379.2455,"positive","[M+Na]+","HCD",18,"Thermo Finnigan Velos Orbitrap",null,"C20H36O5",356.256275,"DZUXGQBLFALXCR-CDIPTNKSSA-N","InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-,19+/m0/s1","CCCCCC(C=CC1C(CC(C1CCCCCCC(=O)O)O)O)O",12564,"ND","GenotypeAN2",29532.509768,10370.0215918,2.84787350792,0.0247637299324,"379.2099@8.10",0.104046677679,379,8.1]
[7.7189265,"('nist', '1215347')",379,1447800.375,3,0.74496159249,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1215347,"16,16-Dimethyl-6-ketoprostaglandin E1",null,4,379.2479,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Velos Orbitrap",null,"C22H36O6",396.251188,"BWEWJWWBXZXMHO-XDCFTEKWSA-N","InChI=1S/C22H36O6/c1-4-5-12-22(2,3)20(26)11-10-16-17(19(25)14-18(16)24)13-15(23)8-6-7-9-21(27)28/h10-11,16-18,20,24,26H,4-9,12-14H2,1-3H3,(H,27,28)/b11-10+/t16-,17-,18-,20-/m1/s1","CCCCC(C)(C)C(C=CC1C(CC(=O)C1CC(=O)CCCCC(=O)O)O)O",9978,"ND","GenotypeAN2",1366993.3553,433834.684543,3.15095450872,0.0161305646711,"379.2464@7.72",0.0779533170776,379,7.72]
[7.7059187,"('nist', '1215515')",379,1498207.375,3,0.695894847517,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1215515,"9S,11R,15S-Trihydroxy-13E-prostaenoic acid",null,4,379.2455,"positive","[M+Na]+","HCD",18,"Thermo Finnigan Velos Orbitrap",null,"C20H36O5",356.256275,"DZUXGQBLFALXCR-CDIPTNKSSA-N","InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-,19+/m0/s1","CCCCCC(C=CC1C(CC(C1CCCCCCC(=O)O)O)O)O",9978,"ND","GenotypeAN2",1366993.3553,433834.684543,3.15095450872,0.0161305646711,"379.2464@7.72",0.0779533170776,379,7.72]
[6.6705859,"('nist', '1215348')",379,5486513,3,0.519220733277,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1215348,"16,16-Dimethyl-6-ketoprostaglandin E1",null,4,379.2479,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Velos Orbitrap",null,"C22H36O6",396.251188,"BWEWJWWBXZXMHO-XDCFTEKWSA-N","InChI=1S/C22H36O6/c1-4-5-12-22(2,3)20(26)11-10-16-17(19(25)14-18(16)24)13-15(23)8-6-7-9-21(27)28/h10-11,16-18,20,24,26H,4-9,12-14H2,1-3H3,(H,27,28)/b11-10+/t16-,17-,18-,20-/m1/s1","CCCCC(C)(C)C(C=CC1C(CC(=O)C1CC(=O)CCCCC(=O)O)O)O",12564,"ND","GenotypeAN2",29532.509768,10370.0215918,2.84787350792,0.0247637299324,"379.2099@8.10",0.104046677679,379,8.1]
[7.0205236,"('nist', '1215348')",379,3009018.25,3,0.556914488478,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1215348,"16,16-Dimethyl-6-ketoprostaglandin E1",null,4,379.2479,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Velos Orbitrap",null,"C22H36O6",396.251188,"BWEWJWWBXZXMHO-XDCFTEKWSA-N","InChI=1S/C22H36O6/c1-4-5-12-22(2,3)20(26)11-10-16-17(19(25)14-18(16)24)13-15(23)8-6-7-9-21(27)28/h10-11,16-18,20,24,26H,4-9,12-14H2,1-3H3,(H,27,28)/b11-10+/t16-,17-,18-,20-/m1/s1","CCCCC(C)(C)C(C=CC1C(CC(=O)C1CC(=O)CCCCC(=O)O)O)O",9978,"ND","GenotypeAN2",1366993.3553,433834.684543,3.15095450872,0.0161305646711,"379.2464@7.72",0.0779533170776,379,7.72]
[8.1095556,"('nist', '1127506')",379,1483252.5,3,0.802318964132,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1127506,"Pentosidine",null,4,379.2088,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C17H26N6O4",378.201553,"AYEKKSTZQYEZPU-UHFFFAOYSA-N","InChI=1S/C17H26N6O4/c18-11(15(24)25)5-1-2-9-23-10-4-7-13-14(23)22-17(21-13)20-8-3-6-12(19)16(26)27/h4,7,10-12H,1-3,5-6,8-9,18-19H2,(H,20,21)(H,24,25)(H,26,27)","C1=CN(C2=NC(=NC2=C1)NCCCC(C(=O)O)N)CCCCC(C(=O)O)N",9978,"ND","GenotypeAN2",1366993.3553,433834.684543,3.15095450872,0.0161305646711,"379.2464@7.72",0.0779533170776,379,7.72]
[7.697407,"('nist', '1215517')",379,2245799,3,0.666363649945,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1215517,"9S,11R,15S-Trihydroxy-13E-prostaenoic acid",null,4,379.2455,"positive","[M+Na]+","HCD",34,"Thermo Finnigan Velos Orbitrap",null,"C20H36O5",356.256275,"DZUXGQBLFALXCR-CDIPTNKSSA-N","InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-,19+/m0/s1","CCCCCC(C=CC1C(CC(C1CCCCCCC(=O)O)O)O)O",9978,"ND","GenotypeAN2",1366993.3553,433834.684543,3.15095450872,0.0161305646711,"379.2464@7.72",0.0779533170776,379,7.72]
[8.3764459,"('nist', '1185847')",335,2467570.75,38,0.545776284277,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1185847,"Monolinolenin (9c,12c,15c)",null,4,335.2581,"positive","[M+H-H2O]+","HCD",43,"Thermo Finnigan Elite Orbitrap",null,"C21H36O4",352.26136,"GGJRAQULURVTAJ-PDBXOOCHSA-N","InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-","CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)O",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.3764459,"('nist', '1137515')",335,2467570.75,38,0.590060897558,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1137515,"8(9)-EET methyl ester",null,4,335.2581,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C21H34O3",334.250795,"XAOMBLXPIQCTNG-LKRWDBQESA-N","InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-13-16-19-20(24-19)17-14-11-12-15-18-21(22)23-2/h7-8,10-11,13-14,19-20H,3-6,9,12,15-18H2,1-2H3/b8-7-,13-10-,14-11-","CCCCCC=CCC=CCC1C(O1)CC=CCCCC(=O)OC",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.7124653,"('nist', '1185847')",335,1420404,25,0.589790991708,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1185847,"Monolinolenin (9c,12c,15c)",null,4,335.2581,"positive","[M+H-H2O]+","HCD",43,"Thermo Finnigan Elite Orbitrap",null,"C21H36O4",352.26136,"GGJRAQULURVTAJ-PDBXOOCHSA-N","InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-","CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)O",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.7124653,"('nist', '1137516')",335,1420404,26,0.559422031423,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1137516,"8(9)-EET methyl ester",null,4,335.2581,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C21H34O3",334.250795,"XAOMBLXPIQCTNG-LKRWDBQESA-N","InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-13-16-19-20(24-19)17-14-11-12-15-18-21(22)23-2/h7-8,10-11,13-14,19-20H,3-6,9,12,15-18H2,1-2H3/b8-7-,13-10-,14-11-","CCCCCC=CCC=CCC1C(O1)CC=CCCCC(=O)OC",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[7.1659129,"('nist', '1185847')",335,1845465.375,33,0.505626781955,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1185847,"Monolinolenin (9c,12c,15c)",null,4,335.2581,"positive","[M+H-H2O]+","HCD",43,"Thermo Finnigan Elite Orbitrap",null,"C21H36O4",352.26136,"GGJRAQULURVTAJ-PDBXOOCHSA-N","InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-","CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)O",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[7.1659129,"('nist', '1185846')",335,1845465.375,36,0.580233680386,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1185846,"Monolinolenin (9c,12c,15c)",null,4,335.2581,"positive","[M+H-H2O]+","HCD",33,"Thermo Finnigan Elite Orbitrap",null,"C21H36O4",352.26136,"GGJRAQULURVTAJ-PDBXOOCHSA-N","InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-","CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)O",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[7.1659129,"('nist', '1130666')",335,1845465.375,14,0.654236151151,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1130666,"9,11-Methane-epoxyprostaglandin F1.alpha.",null,4,335.2581,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C21H36O4",352.26136,"VGRVXLWYKKBTNM-KQMLLPOFSA-N","InChI=1S/C21H36O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h12-13,16-20,22H,2-11,14-15H2,1H3,(H,23,24)/b13-12+/t16?,17-,18-,19+,20?/m0/s1","CCCCCC(C=CC1C2CC(C1CCCCCCC(=O)O)CO2)O",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.3765944,"('nist', '1137514')",335,1371393,8,0.67179476966,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1137514,"8(9)-EET methyl ester",null,4,335.2581,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C21H34O3",334.250795,"XAOMBLXPIQCTNG-LKRWDBQESA-N","InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-13-16-19-20(24-19)17-14-11-12-15-18-21(22)23-2/h7-8,10-11,13-14,19-20H,3-6,9,12,15-18H2,1-2H3/b8-7-,13-10-,14-11-","CCCCCC=CCC=CCC1C(O1)CC=CCCCC(=O)OC",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.3765944,"('nist', '1130666')",335,1371393,14,0.623791786069,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1130666,"9,11-Methane-epoxyprostaglandin F1.alpha.",null,4,335.2581,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C21H36O4",352.26136,"VGRVXLWYKKBTNM-KQMLLPOFSA-N","InChI=1S/C21H36O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h12-13,16-20,22H,2-11,14-15H2,1H3,(H,23,24)/b13-12+/t16?,17-,18-,19+,20?/m0/s1","CCCCCC(C=CC1C2CC(C1CCCCCCC(=O)O)CO2)O",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.7398191,"('nist', '1137515')",335,492675.0625,12,0.538639123776,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1137515,"8(9)-EET methyl ester",null,4,335.2581,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C21H34O3",334.250795,"XAOMBLXPIQCTNG-LKRWDBQESA-N","InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-13-16-19-20(24-19)17-14-11-12-15-18-21(22)23-2/h7-8,10-11,13-14,19-20H,3-6,9,12,15-18H2,1-2H3/b8-7-,13-10-,14-11-","CCCCCC=CCC=CCC1C(O1)CC=CCCCC(=O)OC",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.3656704,"('nist', '1130667')",335,2727423.75,36,0.592683159231,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1130667,"9,11-Methane-epoxyprostaglandin F1.alpha.",null,4,335.2581,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C21H36O4",352.26136,"VGRVXLWYKKBTNM-KQMLLPOFSA-N","InChI=1S/C21H36O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h12-13,16-20,22H,2-11,14-15H2,1H3,(H,23,24)/b13-12+/t16?,17-,18-,19+,20?/m0/s1","CCCCCC(C=CC1C2CC(C1CCCCCCC(=O)O)CO2)O",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.3656704,"('nist', '1185845')",335,2727423.75,41,0.699280932951,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1185845,"Monolinolenin (9c,12c,15c)",null,4,335.2581,"positive","[M+H-H2O]+","HCD",26,"Thermo Finnigan Elite Orbitrap",null,"C21H36O4",352.26136,"GGJRAQULURVTAJ-PDBXOOCHSA-N","InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-","CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)O",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.6921872,"('nist', '1185843')",335,1843462.875,32,0.735508540571,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1185843,"Monolinolenin (9c,12c,15c)",null,4,335.2581,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C21H36O4",352.26136,"GGJRAQULURVTAJ-PDBXOOCHSA-N","InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-","CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)O",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.3767888,"('nist', '1137402')",335,2055331.25,33,0.502879974133,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1137402,"5(6)-EET methyl ester",null,4,335.2581,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C21H34O3",334.250795,"XGESKIWNDBIILZ-JPFHKJGASA-N","InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23-2/h7-8,10-11,13-14,19-20H,3-6,9,12,15-18H2,1-2H3/b8-7-,11-10-,14-13-","CCCCCC=CCC=CCC=CCC1C(O1)CCCC(=O)OC",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.3767888,"('nist', '1185843')",335,2055331.25,32,0.743524894474,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1185843,"Monolinolenin (9c,12c,15c)",null,4,335.2581,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C21H36O4",352.26136,"GGJRAQULURVTAJ-PDBXOOCHSA-N","InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-","CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)O",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.3767888,"('nist', '1130666')",335,2055331.25,13,0.666048595798,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1130666,"9,11-Methane-epoxyprostaglandin F1.alpha.",null,4,335.2581,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C21H36O4",352.26136,"VGRVXLWYKKBTNM-KQMLLPOFSA-N","InChI=1S/C21H36O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h12-13,16-20,22H,2-11,14-15H2,1H3,(H,23,24)/b13-12+/t16?,17-,18-,19+,20?/m0/s1","CCCCCC(C=CC1C2CC(C1CCCCCCC(=O)O)CO2)O",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.7124455,"('nist', '1137516')",335,761201.8125,26,0.523381909131,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1137516,"8(9)-EET methyl ester",null,4,335.2581,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C21H34O3",334.250795,"XAOMBLXPIQCTNG-LKRWDBQESA-N","InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-13-16-19-20(24-19)17-14-11-12-15-18-21(22)23-2/h7-8,10-11,13-14,19-20H,3-6,9,12,15-18H2,1-2H3/b8-7-,13-10-,14-11-","CCCCCC=CCC=CCC1C(O1)CC=CCCCC(=O)OC",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.7124455,"('nist', '1137515')",335,761201.8125,23,0.612738830753,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1137515,"8(9)-EET methyl ester",null,4,335.2581,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C21H34O3",334.250795,"XAOMBLXPIQCTNG-LKRWDBQESA-N","InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-13-16-19-20(24-19)17-14-11-12-15-18-21(22)23-2/h7-8,10-11,13-14,19-20H,3-6,9,12,15-18H2,1-2H3/b8-7-,13-10-,14-11-","CCCCCC=CCC=CCC1C(O1)CC=CCCCC(=O)OC",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.3736391,"('nist', '1137515')",335,2375635.25,37,0.612674744907,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1137515,"8(9)-EET methyl ester",null,4,335.2581,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C21H34O3",334.250795,"XAOMBLXPIQCTNG-LKRWDBQESA-N","InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-13-16-19-20(24-19)17-14-11-12-15-18-21(22)23-2/h7-8,10-11,13-14,19-20H,3-6,9,12,15-18H2,1-2H3/b8-7-,13-10-,14-11-","CCCCCC=CCC=CCC1C(O1)CC=CCCCC(=O)OC",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.6959014,"('nist', '1130665')",335,1551917.875,3,0.840645905286,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1130665,"9,11-Methane-epoxyprostaglandin F1.alpha.",null,4,335.2581,"positive","[M+H-H2O]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C21H36O4",352.26136,"VGRVXLWYKKBTNM-KQMLLPOFSA-N","InChI=1S/C21H36O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h12-13,16-20,22H,2-11,14-15H2,1H3,(H,23,24)/b13-12+/t16?,17-,18-,19+,20?/m0/s1","CCCCCC(C=CC1C2CC(C1CCCCCCC(=O)O)CO2)O",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.6959014,"('nist', '1137700')",335,1551917.875,30,0.520194499655,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1137700,"14(15)-EET methyl ester",null,4,335.2581,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C21H34O3",334.250795,"MQCWCUDQEBWUAM-PHTXUDHCSA-N","InChI=1S/C21H34O3/c1-3-4-13-16-19-20(24-19)17-14-11-9-7-5-6-8-10-12-15-18-21(22)23-2/h5,7-8,10-11,14,19-20H,3-4,6,9,12-13,15-18H2,1-2H3/b7-5-,10-8-,14-11-","CCCCCC1C(O1)CC=CCC=CCC=CCCCC(=O)OC",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[7.4683349,"('nist', '1185843')",335,2205452.25,34,0.761749981625,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1185843,"Monolinolenin (9c,12c,15c)",null,4,335.2581,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C21H36O4",352.26136,"GGJRAQULURVTAJ-PDBXOOCHSA-N","InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-","CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)O",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[7.4683349,"('nist', '1137515')",335,2205452.25,40,0.63390210569,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1137515,"8(9)-EET methyl ester",null,4,335.2581,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C21H34O3",334.250795,"XAOMBLXPIQCTNG-LKRWDBQESA-N","InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-13-16-19-20(24-19)17-14-11-12-15-18-21(22)23-2/h7-8,10-11,13-14,19-20H,3-6,9,12,15-18H2,1-2H3/b8-7-,13-10-,14-11-","CCCCCC=CCC=CCC1C(O1)CC=CCCCC(=O)OC",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[7.4683349,"('nist', '1185844')",335,2205452.25,43,0.776495690069,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1185844,"Monolinolenin (9c,12c,15c)",null,4,335.2581,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C21H36O4",352.26136,"GGJRAQULURVTAJ-PDBXOOCHSA-N","InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-","CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)O",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[7.6486019,"('nist', '1137516')",335,2304070,42,0.530324043877,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1137516,"8(9)-EET methyl ester",null,4,335.2581,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C21H34O3",334.250795,"XAOMBLXPIQCTNG-LKRWDBQESA-N","InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-13-16-19-20(24-19)17-14-11-12-15-18-21(22)23-2/h7-8,10-11,13-14,19-20H,3-6,9,12,15-18H2,1-2H3/b8-7-,13-10-,14-11-","CCCCCC=CCC=CCC1C(O1)CC=CCCCC(=O)OC",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.3837227,"('nist', '1130665')",335,581848,3,0.740294782356,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1130665,"9,11-Methane-epoxyprostaglandin F1.alpha.",null,4,335.2581,"positive","[M+H-H2O]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C21H36O4",352.26136,"VGRVXLWYKKBTNM-KQMLLPOFSA-N","InChI=1S/C21H36O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h12-13,16-20,22H,2-11,14-15H2,1H3,(H,23,24)/b13-12+/t16?,17-,18-,19+,20?/m0/s1","CCCCCC(C=CC1C2CC(C1CCCCCCC(=O)O)CO2)O",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.3837227,"('nist', '1137515')",335,581848,20,0.607586055479,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1137515,"8(9)-EET methyl ester",null,4,335.2581,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C21H34O3",334.250795,"XAOMBLXPIQCTNG-LKRWDBQESA-N","InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-13-16-19-20(24-19)17-14-11-12-15-18-21(22)23-2/h7-8,10-11,13-14,19-20H,3-6,9,12,15-18H2,1-2H3/b8-7-,13-10-,14-11-","CCCCCC=CCC=CCC1C(O1)CC=CCCCC(=O)OC",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.3837227,"('nist', '1137401')",335,581848,23,0.640201310464,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1137401,"5(6)-EET methyl ester",null,4,335.2581,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C21H34O3",334.250795,"XGESKIWNDBIILZ-JPFHKJGASA-N","InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23-2/h7-8,10-11,13-14,19-20H,3-6,9,12,15-18H2,1-2H3/b8-7-,11-10-,14-13-","CCCCCC=CCC=CCC=CCC1C(O1)CCCC(=O)OC",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.7053357,"('nist', '1137514')",335,702914.625,6,0.772942123501,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1137514,"8(9)-EET methyl ester",null,4,335.2581,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C21H34O3",334.250795,"XAOMBLXPIQCTNG-LKRWDBQESA-N","InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-13-16-19-20(24-19)17-14-11-12-15-18-21(22)23-2/h7-8,10-11,13-14,19-20H,3-6,9,12,15-18H2,1-2H3/b8-7-,13-10-,14-11-","CCCCCC=CCC=CCC1C(O1)CC=CCCCC(=O)OC",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.709921,"('nist', '1130667')",335,788989.4375,21,0.599118863892,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1130667,"9,11-Methane-epoxyprostaglandin F1.alpha.",null,4,335.2581,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C21H36O4",352.26136,"VGRVXLWYKKBTNM-KQMLLPOFSA-N","InChI=1S/C21H36O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h12-13,16-20,22H,2-11,14-15H2,1H3,(H,23,24)/b13-12+/t16?,17-,18-,19+,20?/m0/s1","CCCCCC(C=CC1C2CC(C1CCCCCCC(=O)O)CO2)O",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.3879918,"('nist', '1185843')",335,1639128.5,29,0.698140655101,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1185843,"Monolinolenin (9c,12c,15c)",null,4,335.2581,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C21H36O4",352.26136,"GGJRAQULURVTAJ-PDBXOOCHSA-N","InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-","CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)O",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.3879918,"('nist', '1185845')",335,1639128.5,30,0.727370158998,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1185845,"Monolinolenin (9c,12c,15c)",null,4,335.2581,"positive","[M+H-H2O]+","HCD",26,"Thermo Finnigan Elite Orbitrap",null,"C21H36O4",352.26136,"GGJRAQULURVTAJ-PDBXOOCHSA-N","InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-","CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)O",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.7265374,"('nist', '1130665')",335,692661.3125,4,0.812375638655,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1130665,"9,11-Methane-epoxyprostaglandin F1.alpha.",null,4,335.2581,"positive","[M+H-H2O]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C21H36O4",352.26136,"VGRVXLWYKKBTNM-KQMLLPOFSA-N","InChI=1S/C21H36O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h12-13,16-20,22H,2-11,14-15H2,1H3,(H,23,24)/b13-12+/t16?,17-,18-,19+,20?/m0/s1","CCCCCC(C=CC1C2CC(C1CCCCCCC(=O)O)CO2)O",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.7265374,"('nist', '1185844')",335,692661.3125,22,0.763510854654,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1185844,"Monolinolenin (9c,12c,15c)",null,4,335.2581,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C21H36O4",352.26136,"GGJRAQULURVTAJ-PDBXOOCHSA-N","InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-","CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)O",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.3809004,"('nist', '1130667')",335,1879324.875,30,0.564788270692,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1130667,"9,11-Methane-epoxyprostaglandin F1.alpha.",null,4,335.2581,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C21H36O4",352.26136,"VGRVXLWYKKBTNM-KQMLLPOFSA-N","InChI=1S/C21H36O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h12-13,16-20,22H,2-11,14-15H2,1H3,(H,23,24)/b13-12+/t16?,17-,18-,19+,20?/m0/s1","CCCCCC(C=CC1C2CC(C1CCCCCCC(=O)O)CO2)O",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.3809004,"('nist', '1137401')",335,1879324.875,32,0.626258140914,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1137401,"5(6)-EET methyl ester",null,4,335.2581,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C21H34O3",334.250795,"XGESKIWNDBIILZ-JPFHKJGASA-N","InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23-2/h7-8,10-11,13-14,19-20H,3-6,9,12,15-18H2,1-2H3/b8-7-,11-10-,14-13-","CCCCCC=CCC=CCC=CCC1C(O1)CCCC(=O)OC",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.7061314,"('nist', '1130667')",335,1097630.625,25,0.577235161098,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1130667,"9,11-Methane-epoxyprostaglandin F1.alpha.",null,4,335.2581,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C21H36O4",352.26136,"VGRVXLWYKKBTNM-KQMLLPOFSA-N","InChI=1S/C21H36O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h12-13,16-20,22H,2-11,14-15H2,1H3,(H,23,24)/b13-12+/t16?,17-,18-,19+,20?/m0/s1","CCCCCC(C=CC1C2CC(C1CCCCCCC(=O)O)CO2)O",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.3770246,"('nist', '1185843')",335,2829109.25,34,0.797010757299,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1185843,"Monolinolenin (9c,12c,15c)",null,4,335.2581,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C21H36O4",352.26136,"GGJRAQULURVTAJ-PDBXOOCHSA-N","InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-","CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)O",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.3770246,"('nist', '1137515')",335,2829109.25,36,0.631532841502,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1137515,"8(9)-EET methyl ester",null,4,335.2581,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C21H34O3",334.250795,"XAOMBLXPIQCTNG-LKRWDBQESA-N","InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-13-16-19-20(24-19)17-14-11-12-15-18-21(22)23-2/h7-8,10-11,13-14,19-20H,3-6,9,12,15-18H2,1-2H3/b8-7-,13-10-,14-11-","CCCCCC=CCC=CCC1C(O1)CC=CCCCC(=O)OC",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.7008187,"('nist', '1137402')",335,1248711.75,31,0.517935060961,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1137402,"5(6)-EET methyl ester",null,4,335.2581,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C21H34O3",334.250795,"XGESKIWNDBIILZ-JPFHKJGASA-N","InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23-2/h7-8,10-11,13-14,19-20H,3-6,9,12,15-18H2,1-2H3/b8-7-,11-10-,14-13-","CCCCCC=CCC=CCC=CCC1C(O1)CCCC(=O)OC",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.7008187,"('nist', '1185846')",335,1248711.75,32,0.522756577511,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1185846,"Monolinolenin (9c,12c,15c)",null,4,335.2581,"positive","[M+H-H2O]+","HCD",33,"Thermo Finnigan Elite Orbitrap",null,"C21H36O4",352.26136,"GGJRAQULURVTAJ-PDBXOOCHSA-N","InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-","CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)O",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.7008187,"('nist', '1130666')",335,1248711.75,13,0.72469832623,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1130666,"9,11-Methane-epoxyprostaglandin F1.alpha.",null,4,335.2581,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C21H36O4",352.26136,"VGRVXLWYKKBTNM-KQMLLPOFSA-N","InChI=1S/C21H36O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h12-13,16-20,22H,2-11,14-15H2,1H3,(H,23,24)/b13-12+/t16?,17-,18-,19+,20?/m0/s1","CCCCCC(C=CC1C2CC(C1CCCCCCC(=O)O)CO2)O",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[6.0614346,"('nist', '1185845')",335,3163000.75,42,0.648373057158,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1185845,"Monolinolenin (9c,12c,15c)",null,4,335.2581,"positive","[M+H-H2O]+","HCD",26,"Thermo Finnigan Elite Orbitrap",null,"C21H36O4",352.26136,"GGJRAQULURVTAJ-PDBXOOCHSA-N","InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-","CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)O",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[7.9664923,"('nist', '1137402')",335,1567519.125,39,0.522907787894,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1137402,"5(6)-EET methyl ester",null,4,335.2581,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C21H34O3",334.250795,"XGESKIWNDBIILZ-JPFHKJGASA-N","InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23-2/h7-8,10-11,13-14,19-20H,3-6,9,12,15-18H2,1-2H3/b8-7-,11-10-,14-13-","CCCCCC=CCC=CCC=CCC1C(O1)CCCC(=O)OC",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[7.9664923,"('nist', '1130667')",335,1567519.125,38,0.617205536511,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1130667,"9,11-Methane-epoxyprostaglandin F1.alpha.",null,4,335.2581,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C21H36O4",352.26136,"VGRVXLWYKKBTNM-KQMLLPOFSA-N","InChI=1S/C21H36O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h12-13,16-20,22H,2-11,14-15H2,1H3,(H,23,24)/b13-12+/t16?,17-,18-,19+,20?/m0/s1","CCCCCC(C=CC1C2CC(C1CCCCCCC(=O)O)CO2)O",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[7.9664923,"('nist', '1137401')",335,1567519.125,34,0.618360949889,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1137401,"5(6)-EET methyl ester",null,4,335.2581,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C21H34O3",334.250795,"XGESKIWNDBIILZ-JPFHKJGASA-N","InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23-2/h7-8,10-11,13-14,19-20H,3-6,9,12,15-18H2,1-2H3/b8-7-,11-10-,14-13-","CCCCCC=CCC=CCC=CCC1C(O1)CCCC(=O)OC",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.1435157,"('nist', '1137516')",335,1715853.875,56,0.502756948249,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1137516,"8(9)-EET methyl ester",null,4,335.2581,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C21H34O3",334.250795,"XAOMBLXPIQCTNG-LKRWDBQESA-N","InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-13-16-19-20(24-19)17-14-11-12-15-18-21(22)23-2/h7-8,10-11,13-14,19-20H,3-6,9,12,15-18H2,1-2H3/b8-7-,13-10-,14-11-","CCCCCC=CCC=CCC1C(O1)CC=CCCCC(=O)OC",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.1435157,"('nist', '1137699')",335,1715853.875,3,0.69831179747,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1137699,"14(15)-EET methyl ester",null,4,335.2581,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C21H34O3",334.250795,"MQCWCUDQEBWUAM-PHTXUDHCSA-N","InChI=1S/C21H34O3/c1-3-4-13-16-19-20(24-19)17-14-11-9-7-5-6-8-10-12-15-18-21(22)23-2/h5,7-8,10-11,14,19-20H,3-4,6,9,12-13,15-18H2,1-2H3/b7-5-,10-8-,14-11-","CCCCCC1C(O1)CC=CCC=CCC=CCCCC(=O)OC",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.3804178,"('nist', '1130667')",335,4056175.75,38,0.58306852917,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1130667,"9,11-Methane-epoxyprostaglandin F1.alpha.",null,4,335.2581,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C21H36O4",352.26136,"VGRVXLWYKKBTNM-KQMLLPOFSA-N","InChI=1S/C21H36O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h12-13,16-20,22H,2-11,14-15H2,1H3,(H,23,24)/b13-12+/t16?,17-,18-,19+,20?/m0/s1","CCCCCC(C=CC1C2CC(C1CCCCCCC(=O)O)CO2)O",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.3804178,"('nist', '1137514')",335,4056175.75,12,0.77511919784,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1137514,"8(9)-EET methyl ester",null,4,335.2581,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C21H34O3",334.250795,"XAOMBLXPIQCTNG-LKRWDBQESA-N","InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-13-16-19-20(24-19)17-14-11-12-15-18-21(22)23-2/h7-8,10-11,13-14,19-20H,3-6,9,12,15-18H2,1-2H3/b8-7-,13-10-,14-11-","CCCCCC=CCC=CCC1C(O1)CC=CCCCC(=O)OC",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.6992161,"('nist', '1137400')",335,1820006.625,12,0.705950272393,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1137400,"5(6)-EET methyl ester",null,4,335.2581,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C21H34O3",334.250795,"XGESKIWNDBIILZ-JPFHKJGASA-N","InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23-2/h7-8,10-11,13-14,19-20H,3-6,9,12,15-18H2,1-2H3/b8-7-,11-10-,14-13-","CCCCCC=CCC=CCC=CCC1C(O1)CCCC(=O)OC",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.6992161,"('nist', '1137401')",335,1820006.625,32,0.582662559456,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1137401,"5(6)-EET methyl ester",null,4,335.2581,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C21H34O3",334.250795,"XGESKIWNDBIILZ-JPFHKJGASA-N","InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23-2/h7-8,10-11,13-14,19-20H,3-6,9,12,15-18H2,1-2H3/b8-7-,11-10-,14-13-","CCCCCC=CCC=CCC=CCC1C(O1)CCCC(=O)OC",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.3756943,"('nist', '1185845')",335,2104068,38,0.654279147363,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1185845,"Monolinolenin (9c,12c,15c)",null,4,335.2581,"positive","[M+H-H2O]+","HCD",26,"Thermo Finnigan Elite Orbitrap",null,"C21H36O4",352.26136,"GGJRAQULURVTAJ-PDBXOOCHSA-N","InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-","CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)O",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.3756943,"('nist', '1185844')",335,2104068,36,0.679057263426,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1185844,"Monolinolenin (9c,12c,15c)",null,4,335.2581,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C21H36O4",352.26136,"GGJRAQULURVTAJ-PDBXOOCHSA-N","InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-","CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)O",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.7125237,"('nist', '1137516')",335,706363.75,18,0.527362747966,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1137516,"8(9)-EET methyl ester",null,4,335.2581,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C21H34O3",334.250795,"XAOMBLXPIQCTNG-LKRWDBQESA-N","InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-13-16-19-20(24-19)17-14-11-12-15-18-21(22)23-2/h7-8,10-11,13-14,19-20H,3-6,9,12,15-18H2,1-2H3/b8-7-,13-10-,14-11-","CCCCCC=CCC=CCC1C(O1)CC=CCCCC(=O)OC",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[8.7125237,"('nist', '1137401')",335,706363.75,17,0.620639511702,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1137401,"5(6)-EET methyl ester",null,4,335.2581,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C21H34O3",334.250795,"XGESKIWNDBIILZ-JPFHKJGASA-N","InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23-2/h7-8,10-11,13-14,19-20H,3-6,9,12,15-18H2,1-2H3/b8-7-,11-10-,14-13-","CCCCCC=CCC=CCC=CCC1C(O1)CCCC(=O)OC",6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,335,8.7]
[1.6767731,"('nist', '1057619')",166,2882249.25,4,0.507165247713,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1057619,"DL-Phenylalanine",null,2,166.0863,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C9H11NO2",165.078979,"COLNVLDHVKWLRT-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","C1=CC=C(C=C1)CC(C(=O)[O-])[NH3+]",10302,"ND","GenotypeAN2",92960.782844,18298.8444411,5.08014498639,0.00143080316511,"166.0865@2.87",0.0143129209562,166,2.87]
[1.7219637,"('metatlas', '65bbb530592e4ad4a6ded953b57ac408')",166,4957585,9,0.56902716693,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","metatlas","65bbb530592e4ad4a6ded953b57ac408","phenylalanine","[[53.2201, 55.951, 77.0395, 82.9955, 90.8446, 90.8839, 91.0549, 93.0705, 99.0119, 103.055, 104.058, 107.05, 119.02, 120.081, 121.085, 131.041, 131.05, 142.036, 143.037, 149.024, 149.06, 166.087, 167.09], [9086.12, 7460.86, 11565.8, 10772.0, 9473.89, 8804.76, 12889.0, 10203.5, 10493.5, 161310.0, 8472.07, 141187.0, 18303.9, 8559730.0, 467471.0, 15809.3, 300209.0, 79740.0, 13896.9, 17945.9, 140235.0, 522026.0, 35217.0]]",4,166.086,"positive",null,"cid",0,null,null,"C9H11NO2",165.078978592,"COLNVLDHVKWLRT-QMMMGPOBSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",null,10302,"ND","GenotypeAN2",92960.782844,18298.8444411,5.08014498639,0.00143080316511,"166.0865@2.87",0.0143129209562,166,2.87]
[1.7219637,"('mona', 'CE000037')",166,4957585,5,0.528283294143,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","mona","CE000037","Phenylalanine","[[54.724579, 66.862465, 68.374451, 70.004982, 71.118057, 73.898987, 77.477402, 80.424767, 81.332947, 82.110863, 82.224602, 82.715813, 86.247414, 87.425652, 103.052368, 103.486115, 107.048134, 110.309448, 120.080017, 128.072769, 131.048355, 136.767731, 148.075378, 149.058777, 158.41066, 163.010696, 164.167801, 171.287598, 173.552032, 180.046921, 182.135071, 185.691071], [0.113184, 0.231212, 0.13154, 0.120845, 0.131874, 0.11052, 0.140045, 0.122141, 0.118541, 0.118806, 0.132469, 0.136016, 0.11541, 0.105876, 0.209297, 0.132599, 0.130095, 0.126545, 100.0, 0.139668, 2.789818, 0.10953, 0.253698, 3.120595, 0.12299, 0.115897, 0.121232, 0.113711, 0.119454, 0.129107, 0.114469, 0.117492]]",6,166.08626,"positive","[M+H]+","CID","45eV",null,"LC-ESI-ITFT","C9H11NO2",165.078978592,"COLNVLDHVKWLRT-QMMMGPOBSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1","[H]OC(=O)C([H])(N([H])[H])C([H])([H])C=1C([H])=C([H])C([H])=C([H])C1[H]",127,"ND","GenotypeAN2",-53121672.529,14542469.1422,-3.65286472398,0.00814694369652,"166.0501@2.44",0.0495231205795,166,2.44]
[1.7219637,"('mona', 'CE000036')",166,4957585,4,0.51828085042,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","mona","CE000036","Phenylalanine","[[50.643173, 53.599064, 56.344021, 58.755192, 66.862144, 75.610825, 75.954475, 77.900749, 81.963821, 82.236847, 85.538483, 86.092964, 89.052856, 91.391533, 92.463074, 93.064789, 95.177612, 103.053093, 120.079994, 131.04834, 141.80275, 149.058807, 151.989502, 180.836777], [0.117645, 0.117636, 0.110885, 0.12584, 0.290423, 0.132943, 0.123565, 0.120966, 0.109106, 0.118632, 0.105101, 0.119678, 0.108755, 0.113169, 0.117241, 0.112283, 0.143409, 0.166552, 100.0, 2.928259, 0.101192, 2.796687, 0.125009, 0.114129]]",6,166.08626,"positive","[M+H]+","CID","35eV",null,"LC-ESI-ITFT","C9H11NO2",165.078978592,"COLNVLDHVKWLRT-QMMMGPOBSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1","[H]OC(=O)C([H])(N([H])[H])C([H])([H])C=1C([H])=C([H])C([H])=C([H])C1[H]",10302,"ND","GenotypeAN2",92960.782844,18298.8444411,5.08014498639,0.00143080316511,"166.0865@2.87",0.0143129209562,166,2.87]
[1.7219637,"('nist', '1189933')",166,4957585,6,0.578809418568,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1189933,"DL-Phenylalanine",null,4,166.0863,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H11NO2",165.078979,"COLNVLDHVKWLRT-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","C1=CC=C(C=C1)CC(C(=O)[O-])[NH3+]",10302,"ND","GenotypeAN2",92960.782844,18298.8444411,5.08014498639,0.00143080316511,"166.0865@2.87",0.0143129209562,166,2.87]
[1.7219637,"('nist', '1057621')",166,4957585,6,0.532535721288,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1057621,"DL-Phenylalanine",null,2,166.0863,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C9H11NO2",165.078979,"COLNVLDHVKWLRT-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","C1=CC=C(C=C1)CC(C(=O)[O-])[NH3+]",127,"ND","GenotypeAN2",-53121672.529,14542469.1422,-3.65286472398,0.00814694369652,"166.0501@2.44",0.0495231205795,166,2.44]
[1.7019573,"('metatlas', '65bbb530592e4ad4a6ded953b57ac408')",166,874517.625,9,0.764041853347,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","metatlas","65bbb530592e4ad4a6ded953b57ac408","phenylalanine","[[53.2201, 55.951, 77.0395, 82.9955, 90.8446, 90.8839, 91.0549, 93.0705, 99.0119, 103.055, 104.058, 107.05, 119.02, 120.081, 121.085, 131.041, 131.05, 142.036, 143.037, 149.024, 149.06, 166.087, 167.09], [9086.12, 7460.86, 11565.8, 10772.0, 9473.89, 8804.76, 12889.0, 10203.5, 10493.5, 161310.0, 8472.07, 141187.0, 18303.9, 8559730.0, 467471.0, 15809.3, 300209.0, 79740.0, 13896.9, 17945.9, 140235.0, 522026.0, 35217.0]]",4,166.086,"positive",null,"cid",0,null,null,"C9H11NO2",165.078978592,"COLNVLDHVKWLRT-QMMMGPOBSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",null,127,"ND","GenotypeAN2",-53121672.529,14542469.1422,-3.65286472398,0.00814694369652,"166.0501@2.44",0.0495231205795,166,2.44]
[1.7019573,"('mona', 'CE000036')",166,874517.625,4,0.758387752886,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","CE000036","Phenylalanine","[[50.643173, 53.599064, 56.344021, 58.755192, 66.862144, 75.610825, 75.954475, 77.900749, 81.963821, 82.236847, 85.538483, 86.092964, 89.052856, 91.391533, 92.463074, 93.064789, 95.177612, 103.053093, 120.079994, 131.04834, 141.80275, 149.058807, 151.989502, 180.836777], [0.117645, 0.117636, 0.110885, 0.12584, 0.290423, 0.132943, 0.123565, 0.120966, 0.109106, 0.118632, 0.105101, 0.119678, 0.108755, 0.113169, 0.117241, 0.112283, 0.143409, 0.166552, 100.0, 2.928259, 0.101192, 2.796687, 0.125009, 0.114129]]",6,166.08626,"positive","[M+H]+","CID","35eV",null,"LC-ESI-ITFT","C9H11NO2",165.078978592,"COLNVLDHVKWLRT-QMMMGPOBSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1","[H]OC(=O)C([H])(N([H])[H])C([H])([H])C=1C([H])=C([H])C([H])=C([H])C1[H]",127,"ND","GenotypeAN2",-53121672.529,14542469.1422,-3.65286472398,0.00814694369652,"166.0501@2.44",0.0495231205795,166,2.44]
[1.7019573,"('mona', 'CE000036')",166,874517.625,4,0.758387752886,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","mona","CE000036","Phenylalanine","[[50.643173, 53.599064, 56.344021, 58.755192, 66.862144, 75.610825, 75.954475, 77.900749, 81.963821, 82.236847, 85.538483, 86.092964, 89.052856, 91.391533, 92.463074, 93.064789, 95.177612, 103.053093, 120.079994, 131.04834, 141.80275, 149.058807, 151.989502, 180.836777], [0.117645, 0.117636, 0.110885, 0.12584, 0.290423, 0.132943, 0.123565, 0.120966, 0.109106, 0.118632, 0.105101, 0.119678, 0.108755, 0.113169, 0.117241, 0.112283, 0.143409, 0.166552, 100.0, 2.928259, 0.101192, 2.796687, 0.125009, 0.114129]]",6,166.08626,"positive","[M+H]+","CID","35eV",null,"LC-ESI-ITFT","C9H11NO2",165.078978592,"COLNVLDHVKWLRT-QMMMGPOBSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1","[H]OC(=O)C([H])(N([H])[H])C([H])([H])C=1C([H])=C([H])C([H])=C([H])C1[H]",10302,"ND","GenotypeAN2",92960.782844,18298.8444411,5.08014498639,0.00143080316511,"166.0865@2.87",0.0143129209562,166,2.87]
[1.7019573,"('nist', '1057622')",166,874517.625,5,0.730951016132,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1057622,"DL-Phenylalanine",null,2,166.0863,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C9H11NO2",165.078979,"COLNVLDHVKWLRT-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","C1=CC=C(C=C1)CC(C(=O)[O-])[NH3+]",10302,"ND","GenotypeAN2",92960.782844,18298.8444411,5.08014498639,0.00143080316511,"166.0865@2.87",0.0143129209562,166,2.87]
[1.7019573,"('nist', '1057618')",166,874517.625,4,0.670844950719,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1057618,"DL-Phenylalanine",null,2,166.0863,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H11NO2",165.078979,"COLNVLDHVKWLRT-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","C1=CC=C(C=C1)CC(C(=O)[O-])[NH3+]",127,"ND","GenotypeAN2",-53121672.529,14542469.1422,-3.65286472398,0.00814694369652,"166.0501@2.44",0.0495231205795,166,2.44]
[1.7019573,"('nist', '1057618')",166,874517.625,4,0.670844950719,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1057618,"DL-Phenylalanine",null,2,166.0863,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C9H11NO2",165.078979,"COLNVLDHVKWLRT-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","C1=CC=C(C=C1)CC(C(=O)[O-])[NH3+]",10302,"ND","GenotypeAN2",92960.782844,18298.8444411,5.08014498639,0.00143080316511,"166.0865@2.87",0.0143129209562,166,2.87]
[1.7019573,"('nist', '1189930')",166,874517.625,6,0.757154614753,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1189930,"DL-Phenylalanine",null,4,166.0863,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C9H11NO2",165.078979,"COLNVLDHVKWLRT-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","C1=CC=C(C=C1)CC(C(=O)[O-])[NH3+]",10302,"ND","GenotypeAN2",92960.782844,18298.8444411,5.08014498639,0.00143080316511,"166.0865@2.87",0.0143129209562,166,2.87]
[1.7019573,"('nist', '1057624')",166,874517.625,5,0.666881311677,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1057624,"DL-Phenylalanine",null,2,166.0863,"positive","[M+H]+","Q-TOF",25,"Agilent QTOF 6530",null,"C9H11NO2",165.078979,"COLNVLDHVKWLRT-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","C1=CC=C(C=C1)CC(C(=O)[O-])[NH3+]",10302,"ND","GenotypeAN2",92960.782844,18298.8444411,5.08014498639,0.00143080316511,"166.0865@2.87",0.0143129209562,166,2.87]
[1.7019573,"('nist', '1189928')",166,874517.625,5,0.606405425416,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1189928,"DL-Phenylalanine",null,4,166.0863,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C9H11NO2",165.078979,"COLNVLDHVKWLRT-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)","C1=CC=C(C=C1)CC(C(=O)[O-])[NH3+]",127,"ND","GenotypeAN2",-53121672.529,14542469.1422,-3.65286472398,0.00814694369652,"166.0501@2.44",0.0495231205795,166,2.44]
[3.3452184,"('nist', '1116848')",493,23138058,3,0.881410150486,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1116848,"Malvidin 3-O-glucoside cation",null,3,493.1341,"positive","[Cat]+","Q-TOF",20,"Agilent QTOF 6530",null,"C23H25O12",493.134602,"PXUQTDZNOHRWLI-OXUVVOBNSA-O","InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19-,20+,21-,23-/m1/s1","COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O",11025,"ND","GenotypeAN2",596286.245264,219710.920647,2.71395815696,0.0300266779456,"493.1504@4.57",0.118700712714,493,4.57]
[2.9110471,"('metatlas', 'cd855adfee304208a2951c6f6246411d')",184,4484196,3,0.587397050569,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","metatlas","cd855adfee304208a2951c6f6246411d","choline-o-sulfate","[[58.0663, 60.0817, 66.8494, 83.4809, 86.0972, 86.3545, 86.7331, 104.108, 105.111, 128.12, 162.279, 184.064, 185.068], [35429.4, 35777.0, 91812.9, 19114.7, 268571.0, 19799.3, 17735.2, 7851780.0, 243069.0, 20717.2, 22052.0, 10833000.0, 339240.0]]",4,184.064,"positive",null,"cid",0,null,null,"C8H8O4",168.042258736,"YHXHKYRQLYQUIH-SSDOTTSWSA-N","InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m1/s1",null,2671,"ND","GenotypeAN2",-2456858.35625,943770.251094,-2.60323776195,0.0352585996516,"184.0605@2.63",0.131626187697,184,2.63]
[7.022267,"('nist', '1132497')",329,4267057,11,0.575951882978,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1132497,"13,14-Dehydro-15-cyclohexyl Carbaprostacyclin",null,4,329.2111,"positive","[M+H-H2O]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C21H30O4",346.214409,"LGIPMFCHTFFLFR-SQVAYOITSA-N","InChI=1S/C21H30O4/c22-19-14-16-12-15(6-2-3-7-20(23)24)13-18(16)17(19)8-11-21(25)9-4-1-5-10-21/h6,16-19,22,25H,1-5,7,9-10,12-14H2,(H,23,24)/b15-6+/t16?,17-,18?,19?/m1/s1","C1CCC(CC1)(C#CC2C(CC3C2CC(=CCCCC(=O)O)C3)O)O",6930,"ND","GenotypeAN2",810605.100385,305891.65012,2.6499745909,0.0329429069023,"329.2097@6.85",0.126087740541,329,6.85]
[7.044649,"('nist', '1132496')",329,1667021.875,3,0.910985282341,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1132496,"13,14-Dehydro-15-cyclohexyl Carbaprostacyclin",null,4,329.2111,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C21H30O4",346.214409,"LGIPMFCHTFFLFR-SQVAYOITSA-N","InChI=1S/C21H30O4/c22-19-14-16-12-15(6-2-3-7-20(23)24)13-18(16)17(19)8-11-21(25)9-4-1-5-10-21/h6,16-19,22,25H,1-5,7,9-10,12-14H2,(H,23,24)/b15-6+/t16?,17-,18?,19?/m1/s1","C1CCC(CC1)(C#CC2C(CC3C2CC(=CCCCC(=O)O)C3)O)O",6930,"ND","GenotypeAN2",810605.100385,305891.65012,2.6499745909,0.0329429069023,"329.2097@6.85",0.126087740541,329,6.85]
[5.3936003,"('nist', '1132497')",329,1796469.375,3,0.738137937244,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1132497,"13,14-Dehydro-15-cyclohexyl Carbaprostacyclin",null,4,329.2111,"positive","[M+H-H2O]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C21H30O4",346.214409,"LGIPMFCHTFFLFR-SQVAYOITSA-N","InChI=1S/C21H30O4/c22-19-14-16-12-15(6-2-3-7-20(23)24)13-18(16)17(19)8-11-21(25)9-4-1-5-10-21/h6,16-19,22,25H,1-5,7,9-10,12-14H2,(H,23,24)/b15-6+/t16?,17-,18?,19?/m1/s1","C1CCC(CC1)(C#CC2C(CC3C2CC(=CCCCC(=O)O)C3)O)O",6930,"ND","GenotypeAN2",810605.100385,305891.65012,2.6499745909,0.0329429069023,"329.2097@6.85",0.126087740541,329,6.85]
[7.629719,"('nist', '1178698')",757,9163807,5,0.693519534151,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1178698,"1,2-Dihexadecanoyl-sn-glycero-3-phosphocholine",null,4,756.5514,"positive","[M+Na]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C40H80NO8P",733.562157,"KILNVBDSWZSGLL-KXQOOQHDSA-N","InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC",7385,"ND","GenotypeAN2",-352528.894942,140799.854924,-2.50375893593,0.0407673943454,"756.5543@8.59",0.145523970671,757,8.59]
[7.5782117,"('nist', '1134807')",377,3272718.5,3,0.693388727328,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1134807,"iPF2.alpha.-IV",null,4,377.2298,"positive","[M+Na]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C20H34O5",354.240623,"MZYZWZXTHYCVHQ-XNTKLVSTSA-N","InChI=1S/C20H34O5/c1-2-3-6-10-16-17(19(23)14-18(16)22)13-12-15(21)9-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17-,18+,19-/m0/s1","CCCCCC1C(CC(C1C=CC(CC=CCCCC(=O)O)O)O)O",9478,"ND","GenotypeAN2",1580134.26834,486511.915207,3.24788400644,0.0140984681601,"377.2308@7.56",0.0713280982363,377,7.56]
[7.5782117,"('nist', '1134905')",377,3272718.5,3,0.752063207967,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1134905,"5-iPF2.alpha.-VI",null,4,377.2298,"positive","[M+Na]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C20H34O5",354.240623,"RZCPXIZGLPAGEV-SUHLLOIRSA-N","InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15?,16-,17+,18-,19+/m1/s1","CCCCCC=CCC1C(CC(C1C=CC(CCCC(=O)O)O)O)O",9478,"ND","GenotypeAN2",1580134.26834,486511.915207,3.24788400644,0.0140984681601,"377.2308@7.56",0.0713280982363,377,7.56]
[5.3131343,"('nist', '1208487')",343,2498566.25,3,0.741830239202,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1208487,"6,7,3',4'-Tetramethoxyflavone",null,4,343.1176,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C19H18O6",342.110338,"NVTJLSRVWFAVPB-UHFFFAOYSA-N","InChI=1S/C19H18O6/c1-21-14-6-5-11(7-17(14)22-2)15-9-13(20)12-8-18(23-3)19(24-4)10-16(12)25-15/h5-10H,1-4H3","COC1=C(C=C(C=C1)C2=CC(=O)C3=CC(=C(C=C3O2)OC)OC)OC",6810,"ND","GenotypeAN2",939964.280426,381204.846782,2.46577211271,0.0430991667587,"343.1297@3.15",0.151065926497,343,3.15]
[5.3131343,"('nist', '1226040')",343,2498566.25,14,0.682920643122,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1226040,"3,2',4',5'-Tetramethoxyflavone",null,4,343.1176,"positive","[M+H]+","HCD",20,"Thermo Finnigan Velos Orbitrap",null,"C19H18O6",342.110338,"KQCSWGRWYKMVNF-UHFFFAOYSA-N","InChI=1S/C19H18O6/c1-21-14-10-16(23-3)15(22-2)9-12(14)18-19(24-4)17(20)11-7-5-6-8-13(11)25-18/h5-10H,1-4H3","COC1=CC(=C(C=C1C2=C(C(=O)C3=CC=CC=C3O2)OC)OC)OC",6810,"ND","GenotypeAN2",939964.280426,381204.846782,2.46577211271,0.0430991667587,"343.1297@3.15",0.151065926497,343,3.15]
[5.3131343,"('nist', '1208554')",343,2498566.25,4,0.690104157889,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1208554,"3,7,8,4'-Tetramethoxyflavone",null,4,343.1176,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C19H18O6",342.110338,"BCFMECGPRZJQMZ-UHFFFAOYSA-N","InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)16-19(24-4)15(20)13-9-10-14(22-2)18(23-3)17(13)25-16/h5-10H,1-4H3","COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3)OC)OC)OC",6810,"ND","GenotypeAN2",939964.280426,381204.846782,2.46577211271,0.0430991667587,"343.1297@3.15",0.151065926497,343,3.15]
[5.3131343,"('nist', '1208470')",343,2498566.25,10,0.699180758183,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1208470,"3,7,8,2'-Tetramethoxyflavone",null,4,343.1176,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C19H18O6",342.110338,"BDRDJTCOHVHNLT-UHFFFAOYSA-N","InChI=1S/C19H18O6/c1-21-13-8-6-5-7-11(13)16-19(24-4)15(20)12-9-10-14(22-2)18(23-3)17(12)25-16/h5-10H,1-4H3","COC1=C(C2=C(C=C1)C(=O)C(=C(O2)C3=CC=CC=C3OC)OC)OC",6810,"ND","GenotypeAN2",939964.280426,381204.846782,2.46577211271,0.0430991667587,"343.1297@3.15",0.151065926497,343,3.15]
[5.5156745,"('nist', '1224639')",343,1517960.25,3,0.856335133375,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1224639,"3,6,3',4'-Tetramethoxyflavone",null,4,343.1176,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H18O6",342.110338,"IEWBNRYNNVFPME-UHFFFAOYSA-N","InChI=1S/C19H18O6/c1-21-12-6-8-14-13(10-12)17(20)19(24-4)18(25-14)11-5-7-15(22-2)16(9-11)23-3/h5-10H,1-4H3","COC1=CC2=C(C=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)OC)OC",6810,"ND","GenotypeAN2",939964.280426,381204.846782,2.46577211271,0.0430991667587,"343.1297@3.15",0.151065926497,343,3.15]
[5.5156745,"('nist', '1224864')",343,1517960.25,21,0.549512913236,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1224864,"3,6,2',3'-Tetramethoxyflavone",null,4,343.1176,"positive","[M+H]+","HCD",27,"Thermo Finnigan Velos Orbitrap",null,"C19H18O6",342.110338,"YKUQLYQLJOPIAW-UHFFFAOYSA-N","InChI=1S/C19H18O6/c1-21-11-8-9-14-13(10-11)16(20)19(24-4)18(25-14)12-6-5-7-15(22-2)17(12)23-3/h5-10H,1-4H3","COC1=CC2=C(C=C1)OC(=C(C2=O)OC)C3=C(C(=CC=C3)OC)OC",6810,"ND","GenotypeAN2",939964.280426,381204.846782,2.46577211271,0.0430991667587,"343.1297@3.15",0.151065926497,343,3.15]
[5.5156745,"('nist', '1208555')",343,1517960.25,4,0.753343182672,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1208555,"3,7,8,4'-Tetramethoxyflavone",null,4,343.1176,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C19H18O6",342.110338,"BCFMECGPRZJQMZ-UHFFFAOYSA-N","InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)16-19(24-4)15(20)13-9-10-14(22-2)18(23-3)17(13)25-16/h5-10H,1-4H3","COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3)OC)OC)OC",6810,"ND","GenotypeAN2",939964.280426,381204.846782,2.46577211271,0.0430991667587,"343.1297@3.15",0.151065926497,343,3.15]
[5.5156745,"('nist', '1224640')",343,1517960.25,3,0.798355817543,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1224640,"3,6,3',4'-Tetramethoxyflavone",null,4,343.1176,"positive","[M+H]+","HCD",20,"Thermo Finnigan Velos Orbitrap",null,"C19H18O6",342.110338,"IEWBNRYNNVFPME-UHFFFAOYSA-N","InChI=1S/C19H18O6/c1-21-12-6-8-14-13(10-12)17(20)19(24-4)18(25-14)11-5-7-15(22-2)16(9-11)23-3/h5-10H,1-4H3","COC1=CC2=C(C=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)OC)OC",6810,"ND","GenotypeAN2",939964.280426,381204.846782,2.46577211271,0.0430991667587,"343.1297@3.15",0.151065926497,343,3.15]
[5.5156745,"('nist', '1210359')",343,1517960.25,11,0.595333824845,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1210359,"7,8,3',4'-Tetramethoxyflavone",null,4,343.1176,"positive","[M+H]+","HCD",27,"Thermo Finnigan Elite Orbitrap",null,"C19H18O6",342.110338,"ZRLWYUNKZNRQLO-UHFFFAOYSA-N","InChI=1S/C19H18O6/c1-21-14-7-5-11(9-17(14)23-3)16-10-13(20)12-6-8-15(22-2)19(24-4)18(12)25-16/h5-10H,1-4H3","COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3)OC)OC)OC",6810,"ND","GenotypeAN2",939964.280426,381204.846782,2.46577211271,0.0430991667587,"343.1297@3.15",0.151065926497,343,3.15]
[5.912821,"('nist', '1149213')",397,14994743,84,0.52168395413,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1149213,"Cholest-4-en-26-oic acid, 3-oxo",null,4,397.3101,"positive","[M+H-H2O]+","HCD",39,"Thermo Finnigan Elite Orbitrap",null,"C27H42O3",414.313395,"PSXQJZDFWDKBIP-MNVVPKPGSA-N","InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/t17-,18-,21+,22-,23+,24+,26+,27-/m1/s1","CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C",11611,"ND","GenotypeAN2",16413.187307,6157.32887654,2.66563434179,0.0322028891648,"397.3226@7.61",0.12435041275,397,7.61]
[5.9209044,"('nist', '1149210')",397,3640657.5,63,0.514851187688,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1149210,"Cholest-4-en-26-oic acid, 3-oxo",null,4,397.3101,"positive","[M+H-H2O]+","HCD",27,"Thermo Finnigan Elite Orbitrap",null,"C27H42O3",414.313395,"PSXQJZDFWDKBIP-MNVVPKPGSA-N","InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/t17-,18-,21+,22-,23+,24+,26+,27-/m1/s1","CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C",11611,"ND","GenotypeAN2",16413.187307,6157.32887654,2.66563434179,0.0322028891648,"397.3226@7.61",0.12435041275,397,7.61]
[8.0887426,"('nist', '1135074')",361,10576994,3,0.55491070744,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1135074,"Leukotriene B3",null,4,361.2349,"positive","[M+Na]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C20H34O4",338.24571,"NGTXCORNXNELNU-KETUYHJUSA-N","InChI=1S/C20H34O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h7-8,10-11,14-15,18-19,21-22H,2-6,9,12-13,16-17H2,1H3,(H,23,24)/b8-7+,14-10+,15-11-","CCCCCCCCC(C=CC=CC=CC(CCCC(=O)O)O)O",11959,"ND","GenotypeAN2",24967.53662,8824.37902881,2.8293817093,0.0254287271531,"361.1915@4.52",0.106096146038,361,4.52]
[8.2684778,"('nist', '1135075')",361,1653861.5,3,0.629603427394,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1135075,"Leukotriene B3",null,4,361.2349,"positive","[M+Na]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C20H34O4",338.24571,"NGTXCORNXNELNU-KETUYHJUSA-N","InChI=1S/C20H34O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h7-8,10-11,14-15,18-19,21-22H,2-6,9,12-13,16-17H2,1H3,(H,23,24)/b8-7+,14-10+,15-11-","CCCCCCCCC(C=CC=CC=CC(CCCC(=O)O)O)O",8399,"ND","GenotypeAN2",479278.2656,103167.381752,4.64563757904,2.35392439591E-3,"361.2360@6.92",0.0205072774952,361,6.92]
[8.2547179,"('nist', '1135074')",361,3735330.25,3,0.550067755321,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1135074,"Leukotriene B3",null,4,361.2349,"positive","[M+Na]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C20H34O4",338.24571,"NGTXCORNXNELNU-KETUYHJUSA-N","InChI=1S/C20H34O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h7-8,10-11,14-15,18-19,21-22H,2-6,9,12-13,16-17H2,1H3,(H,23,24)/b8-7+,14-10+,15-11-","CCCCCCCCC(C=CC=CC=CC(CCCC(=O)O)O)O",8399,"ND","GenotypeAN2",479278.2656,103167.381752,4.64563757904,2.35392439591E-3,"361.2360@6.92",0.0205072774952,361,6.92]
[3.4231121,"('nist', '1090951')",361,6335064,3,0.7629152108,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1090951,"Arg-Trp",null,2,361.1983,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C17H24N6O3",360.190989,"QADCERNTBWTXFV-UHFFFAOYSA-N","InChI=1S/C17H24N6O3/c18-12(5-3-7-21-17(19)20)15(24)23-14(16(25)26)8-10-9-22-13-6-2-1-4-11(10)13/h1-2,4,6,9,12,14,22H,3,5,7-8,18H2,(H,23,24)(H,25,26)(H4,19,20,21)","C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C(CCCN=C(N)N)N",8399,"ND","GenotypeAN2",479278.2656,103167.381752,4.64563757904,2.35392439591E-3,"361.2360@6.92",0.0205072774952,361,6.92]
[3.4231121,"('nist', '1060546')",361,6335064,3,0.740235635512,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1060546,"Cortisone",null,2,361.2009,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C21H28O5",360.193674,"MFYSYFVPBJMHGN-UHFFFAOYSA-N","InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3","CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C",11959,"ND","GenotypeAN2",24967.53662,8824.37902881,2.8293817093,0.0254287271531,"361.1915@4.52",0.106096146038,361,4.52]
[8.1177238,"('nist', '1135074')",361,1121153.25,3,0.526644323349,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1135074,"Leukotriene B3",null,4,361.2349,"positive","[M+Na]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C20H34O4",338.24571,"NGTXCORNXNELNU-KETUYHJUSA-N","InChI=1S/C20H34O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h7-8,10-11,14-15,18-19,21-22H,2-6,9,12-13,16-17H2,1H3,(H,23,24)/b8-7+,14-10+,15-11-","CCCCCCCCC(C=CC=CC=CC(CCCC(=O)O)O)O",11959,"ND","GenotypeAN2",24967.53662,8824.37902881,2.8293817093,0.0254287271531,"361.1915@4.52",0.106096146038,361,4.52]
[3.483767,"('mona', 'EQ319902')",361,4987109.5,9,0.570942487874,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","mona","EQ319902","Cortisone","[[55.0178, 55.0541, 67.0542, 69.0334, 69.0697, 71.049, 79.054, 81.0335, 81.0699, 83.0491, 85.0648, 91.054, 93.0699, 95.0491, 95.0855, 97.0648, 101.0595, 105.0699, 107.0491, 107.0855, 109.0649, 109.1012, 111.0803, 115.0754, 117.0699, 119.0855, 121.0648, 121.1013, 123.0804, 125.0598, 129.0697, 131.0856, 133.0648, 133.1012, 135.0804, 135.1168, 137.0598, 137.0961, 139.0753, 143.0856, 145.0649, 145.1012, 147.0805, 147.1168, 149.0961, 151.0755, 151.1119, 153.0909, 155.0856, 157.065, 157.1012, 159.0805, 159.1169, 161.0597, 161.0961, 161.1325, 163.1117, 165.0909, 165.1274, 169.1011, 171.0803, 171.1169, 173.0961, 173.1326, 175.075, 175.1118, 177.091, 177.1274, 179.0704, 179.0855, 179.1066, 181.1011, 183.0804, 183.1168, 185.0961, 185.1326, 187.0753, 187.1118, 189.091, 189.1273, 191.1066, 193.1007, 195.1168, 197.096, 197.1325, 199.1118, 199.1483, 201.0907, 201.1276, 203.1068, 203.1433, 205.0858, 205.1012, 205.1224, 207.1018, 207.1166, 209.0967, 209.1327, 211.1118, 211.1484, 213.091, 213.1276, 213.1643, 215.1068, 215.143, 217.1224, 219.1016, 219.1169, 221.1326, 223.1118, 223.1481, 225.1275, 225.1637, 227.1072, 227.1431, 229.1224, 229.1585, 231.138, 233.1323, 235.1118, 235.148, 237.1276, 237.1639, 239.1431, 239.1794, 241.1223, 241.1587, 242.1663, 243.138, 243.1745, 245.1324, 245.1539, 247.1483, 249.1276, 249.1638, 251.1429, 251.1794, 253.1222, 253.159, 255.1381, 255.1743, 256.1818, 257.1537, 257.19, 258.1617, 261.1486, 261.1639, 263.1432, 264.1511, 265.1587, 266.1658, 267.1381, 267.1744, 269.1538, 269.1897, 271.1692, 273.1491, 277.1591, 279.1379, 279.1744, 281.1536, 283.1693, 284.1771, 285.1491, 285.1849, 289.1587, 295.1693, 297.1488, 297.185, 299.1643, 300.1721, 301.1799, 303.1592, 307.1694, 313.1799, 315.1954, 317.1749, 325.1799, 343.1906, 361.201], [0.187701, 0.165202, 0.303984, 0.154946, 0.216807, 0.201011, 0.265426, 0.839292, 1.089522, 0.545753, 0.216648, 0.304573, 1.438799, 0.202646, 1.001611, 1.703081, 0.174196, 2.716106, 0.18447, 2.010302, 0.486335, 0.247227, 0.325808, 0.158733, 0.14537, 1.474591, 9.91132, 1.149111, 1.571657, 0.248369, 0.160417, 1.028942, 0.505956, 0.981547, 3.698128, 1.941685, 0.184052, 1.032317, 3.106398, 0.837021, 0.490986, 3.761113, 3.534692, 0.673442, 1.292869, 0.757031, 0.375997, 0.701065, 0.650306, 0.286943, 0.924892, 1.129378, 0.597905, 0.280973, 2.438762, 0.133469, 59.515329, 0.710027, 0.355054, 0.648252, 1.005569, 1.488758, 2.056326, 0.19094, 0.127179, 1.071839, 1.118868, 0.177486, 0.159486, 0.137639, 0.741683, 0.789441, 0.233229, 1.006923, 0.86961, 0.415291, 0.335707, 1.108818, 1.746577, 0.968094, 1.291376, 0.242499, 0.769536, 0.493566, 0.751831, 1.567507, 0.191693, 0.299152, 0.827829, 0.458539, 0.213516, 0.184812, 0.1391, 0.532224, 0.725618, 0.608153, 0.328793, 0.789928, 0.728472, 0.473597, 0.13563, 0.847691, 0.12012, 0.280359, 0.412903, 0.742533, 0.165964, 0.166862, 1.094293, 1.108573, 1.017001, 1.561194, 0.91379, 0.234572, 1.049052, 0.798525, 0.144247, 0.124605, 0.227232, 0.147794, 0.7373, 1.002715, 1.018427, 3.254315, 0.658749, 1.840922, 1.896129, 0.208439, 1.036597, 1.188634, 0.211726, 0.183002, 1.015998, 0.711985, 0.852673, 0.630948, 0.358042, 0.151339, 0.881179, 0.925995, 1.672758, 0.236226, 2.199018, 1.182354, 0.677526, 0.63698, 0.604254, 0.710917, 0.213417, 5.98668, 0.276105, 1.575388, 6.124806, 0.452446, 0.496778, 0.417372, 0.243545, 0.661303, 0.20018, 2.782532, 0.669578, 8.268739, 1.340121, 1.23806, 4.994195, 1.203207, 2.933824, 0.150693, 2.752347, 7.933645, 0.950827, 9.568762, 0.530322, 5.083364, 5.318989, 1.354397, 1.04284, 7.617082, 14.427808, 100.0]]",4,361.201,"positive","[M+H]+","HCD","30 (nominal)",null,"LC-ESI-QFT","C21H28O5",360.193673996,"MFYSYFVPBJMHGN-ZPOLXVRWSA-N","InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1","[H]OC([H])([H])C(=O)C1(O[H])C([H])([H])C([H])([H])C2([H])C3([H])C([H])([H])C([H])([H])C4=C([H])C(=O)C([H])([H])C([H])([H])C4(C([H])([H])[H])C3([H])C(=O)C([H])([H])C21C([H])([H])[H]",8399,"ND","GenotypeAN2",479278.2656,103167.381752,4.64563757904,2.35392439591E-3,"361.2360@6.92",0.0205072774952,361,6.92]
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[8.7983709,"('nist', '1061347')",361,631650.8125,3,0.583283908405,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____102040eV_80to1200_S1_Run87_spectral_hits.csv.gz","nist",1061347,"Aldosterone",null,2,361.2009,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C21H28O5",360.193674,"PQSUYGKTWSAVDQ-ZVIOFETBSA-N","InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1","CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C=O)O",11959,"ND","GenotypeAN2",24967.53662,8824.37902881,2.8293817093,0.0254287271531,"361.1915@4.52",0.106096146038,361,4.52]
[8.7983709,"('mona', 'CO000356')",361,631650.8125,3,0.534283785852,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____102040eV_80to1200_S1_Run87_spectral_hits.csv.gz","mona","CO000356","Prednisolone","[[147.0813, 171.0813, 173.0975, 223.1129, 237.1281, 239.1426, 263.1434, 265.1588, 267.175, 277.1602, 279.1721, 283.1693, 289.1596, 295.1707, 297.1859, 307.1704, 325.181, 343.1921, 361.2029], [6.66667, 1.44745, 2.29229, 1.76274, 1.00271, 1.18854, 1.3419, 4.23049, 1.83897, 1.68245, 7.45151, 1.67253, 6.92828, 2.08525, 2.46098, 22.10194, 36.09382, 100.0, 94.49707]]",4,361.20161,"positive","[M+H]+",null,"10 eV",null,"LC-ESI-QTOF","C21H28O5",360.193673996,"OIGNJSKKLXVSLS-UHFFFAOYSA-N","InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3","[H]OC([H])([H])C(=O)C1(O[H])C([H])([H])C([H])([H])C2([H])C3([H])C([H])([H])C([H])([H])C4=C([H])C(=O)C([H])=C([H])C4(C([H])([H])[H])C3([H])C([H])(O[H])C([H])([H])C21C([H])([H])[H]",8399,"ND","GenotypeAN2",479278.2656,103167.381752,4.64563757904,2.35392439591E-3,"361.2360@6.92",0.0205072774952,361,6.92]
[8.9796775,"('nist', '1061344')",361,738368.875,5,0.544922974943,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____102040eV_80to1200_S1_Run87_spectral_hits.csv.gz","nist",1061344,"Aldosterone",null,2,361.2009,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C21H28O5",360.193674,"PQSUYGKTWSAVDQ-ZVIOFETBSA-N","InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1","CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C=O)O",8399,"ND","GenotypeAN2",479278.2656,103167.381752,4.64563757904,2.35392439591E-3,"361.2360@6.92",0.0205072774952,361,6.92]
[8.9796775,"('mona', 'EQ319901')",361,738368.875,3,0.514084596226,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____102040eV_80to1200_S1_Run87_spectral_hits.csv.gz","mona","EQ319901","Cortisone","[[121.0643, 163.1116, 283.169, 285.1841, 301.1807, 307.17, 313.1808, 325.1792, 343.1904, 361.2009], [0.103492, 0.796065, 0.15562, 0.130369, 0.17213, 0.11414, 0.163126, 0.248188, 0.94423, 100.0]]",4,361.201,"positive","[M+H]+","HCD","15 (nominal)",null,"LC-ESI-QFT","C21H28O5",360.193673996,"MFYSYFVPBJMHGN-ZPOLXVRWSA-N","InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1","[H]OC([H])([H])C(=O)C1(O[H])C([H])([H])C([H])([H])C2([H])C3([H])C([H])([H])C([H])([H])C4=C([H])C(=O)C([H])([H])C([H])([H])C4(C([H])([H])[H])C3([H])C(=O)C([H])([H])C21C([H])([H])[H]",8399,"ND","GenotypeAN2",479278.2656,103167.381752,4.64563757904,2.35392439591E-3,"361.2360@6.92",0.0205072774952,361,6.92]
[7.2918509,"('nist', '1090951')",361,1894445.875,3,0.5443338907,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1090951,"Arg-Trp",null,2,361.1983,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C17H24N6O3",360.190989,"QADCERNTBWTXFV-UHFFFAOYSA-N","InChI=1S/C17H24N6O3/c18-12(5-3-7-21-17(19)20)15(24)23-14(16(25)26)8-10-9-22-13-6-2-1-4-11(10)13/h1-2,4,6,9,12,14,22H,3,5,7-8,18H2,(H,23,24)(H,25,26)(H4,19,20,21)","C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C(CCCN=C(N)N)N",11959,"ND","GenotypeAN2",24967.53662,8824.37902881,2.8293817093,0.0254287271531,"361.1915@4.52",0.106096146038,361,4.52]
[7.2918509,"('nist', '1060547')",361,1894445.875,8,0.586477897183,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1060547,"Cortisone",null,2,361.2009,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C21H28O5",360.193674,"MFYSYFVPBJMHGN-UHFFFAOYSA-N","InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3","CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C",8399,"ND","GenotypeAN2",479278.2656,103167.381752,4.64563757904,2.35392439591E-3,"361.2360@6.92",0.0205072774952,361,6.92]
[7.2918509,"('mona', 'EQ319902')",361,1894445.875,13,0.594173408283,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","mona","EQ319902","Cortisone","[[55.0178, 55.0541, 67.0542, 69.0334, 69.0697, 71.049, 79.054, 81.0335, 81.0699, 83.0491, 85.0648, 91.054, 93.0699, 95.0491, 95.0855, 97.0648, 101.0595, 105.0699, 107.0491, 107.0855, 109.0649, 109.1012, 111.0803, 115.0754, 117.0699, 119.0855, 121.0648, 121.1013, 123.0804, 125.0598, 129.0697, 131.0856, 133.0648, 133.1012, 135.0804, 135.1168, 137.0598, 137.0961, 139.0753, 143.0856, 145.0649, 145.1012, 147.0805, 147.1168, 149.0961, 151.0755, 151.1119, 153.0909, 155.0856, 157.065, 157.1012, 159.0805, 159.1169, 161.0597, 161.0961, 161.1325, 163.1117, 165.0909, 165.1274, 169.1011, 171.0803, 171.1169, 173.0961, 173.1326, 175.075, 175.1118, 177.091, 177.1274, 179.0704, 179.0855, 179.1066, 181.1011, 183.0804, 183.1168, 185.0961, 185.1326, 187.0753, 187.1118, 189.091, 189.1273, 191.1066, 193.1007, 195.1168, 197.096, 197.1325, 199.1118, 199.1483, 201.0907, 201.1276, 203.1068, 203.1433, 205.0858, 205.1012, 205.1224, 207.1018, 207.1166, 209.0967, 209.1327, 211.1118, 211.1484, 213.091, 213.1276, 213.1643, 215.1068, 215.143, 217.1224, 219.1016, 219.1169, 221.1326, 223.1118, 223.1481, 225.1275, 225.1637, 227.1072, 227.1431, 229.1224, 229.1585, 231.138, 233.1323, 235.1118, 235.148, 237.1276, 237.1639, 239.1431, 239.1794, 241.1223, 241.1587, 242.1663, 243.138, 243.1745, 245.1324, 245.1539, 247.1483, 249.1276, 249.1638, 251.1429, 251.1794, 253.1222, 253.159, 255.1381, 255.1743, 256.1818, 257.1537, 257.19, 258.1617, 261.1486, 261.1639, 263.1432, 264.1511, 265.1587, 266.1658, 267.1381, 267.1744, 269.1538, 269.1897, 271.1692, 273.1491, 277.1591, 279.1379, 279.1744, 281.1536, 283.1693, 284.1771, 285.1491, 285.1849, 289.1587, 295.1693, 297.1488, 297.185, 299.1643, 300.1721, 301.1799, 303.1592, 307.1694, 313.1799, 315.1954, 317.1749, 325.1799, 343.1906, 361.201], [0.187701, 0.165202, 0.303984, 0.154946, 0.216807, 0.201011, 0.265426, 0.839292, 1.089522, 0.545753, 0.216648, 0.304573, 1.438799, 0.202646, 1.001611, 1.703081, 0.174196, 2.716106, 0.18447, 2.010302, 0.486335, 0.247227, 0.325808, 0.158733, 0.14537, 1.474591, 9.91132, 1.149111, 1.571657, 0.248369, 0.160417, 1.028942, 0.505956, 0.981547, 3.698128, 1.941685, 0.184052, 1.032317, 3.106398, 0.837021, 0.490986, 3.761113, 3.534692, 0.673442, 1.292869, 0.757031, 0.375997, 0.701065, 0.650306, 0.286943, 0.924892, 1.129378, 0.597905, 0.280973, 2.438762, 0.133469, 59.515329, 0.710027, 0.355054, 0.648252, 1.005569, 1.488758, 2.056326, 0.19094, 0.127179, 1.071839, 1.118868, 0.177486, 0.159486, 0.137639, 0.741683, 0.789441, 0.233229, 1.006923, 0.86961, 0.415291, 0.335707, 1.108818, 1.746577, 0.968094, 1.291376, 0.242499, 0.769536, 0.493566, 0.751831, 1.567507, 0.191693, 0.299152, 0.827829, 0.458539, 0.213516, 0.184812, 0.1391, 0.532224, 0.725618, 0.608153, 0.328793, 0.789928, 0.728472, 0.473597, 0.13563, 0.847691, 0.12012, 0.280359, 0.412903, 0.742533, 0.165964, 0.166862, 1.094293, 1.108573, 1.017001, 1.561194, 0.91379, 0.234572, 1.049052, 0.798525, 0.144247, 0.124605, 0.227232, 0.147794, 0.7373, 1.002715, 1.018427, 3.254315, 0.658749, 1.840922, 1.896129, 0.208439, 1.036597, 1.188634, 0.211726, 0.183002, 1.015998, 0.711985, 0.852673, 0.630948, 0.358042, 0.151339, 0.881179, 0.925995, 1.672758, 0.236226, 2.199018, 1.182354, 0.677526, 0.63698, 0.604254, 0.710917, 0.213417, 5.98668, 0.276105, 1.575388, 6.124806, 0.452446, 0.496778, 0.417372, 0.243545, 0.661303, 0.20018, 2.782532, 0.669578, 8.268739, 1.340121, 1.23806, 4.994195, 1.203207, 2.933824, 0.150693, 2.752347, 7.933645, 0.950827, 9.568762, 0.530322, 5.083364, 5.318989, 1.354397, 1.04284, 7.617082, 14.427808, 100.0]]",4,361.201,"positive","[M+H]+","HCD","30 (nominal)",null,"LC-ESI-QFT","C21H28O5",360.193673996,"MFYSYFVPBJMHGN-ZPOLXVRWSA-N","InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1","[H]OC([H])([H])C(=O)C1(O[H])C([H])([H])C([H])([H])C2([H])C3([H])C([H])([H])C([H])([H])C4=C([H])C(=O)C([H])([H])C([H])([H])C4(C([H])([H])[H])C3([H])C(=O)C([H])([H])C21C([H])([H])[H]",8399,"ND","GenotypeAN2",479278.2656,103167.381752,4.64563757904,2.35392439591E-3,"361.2360@6.92",0.0205072774952,361,6.92]
[5.1184563,"('nist', '1116076')",269,4048312.75,4,0.528174802635,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1116076,"Leelamine",null,3,269.2264,"positive","[M+H-NH3]+","Q-TOF",7,"Agilent QTOF 6530",null,"C20H31N",285.24565,"JVVXZOOGOGPDRZ-NRRUETGQSA-N","InChI=1S/C20H31N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3/t18?,19-,20+/m0/s1","CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)CN)C",9896,"ND","GenotypeAN2",-1886152.9359,644358.931738,-2.92717745188,0.0221129196444,"269.2264@4.82",0.0963797098041,269,4.82]
[5.4581107,"('nist', '1116076')",269,5836527.5,20,0.762648199047,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1116076,"Leelamine",null,3,269.2264,"positive","[M+H-NH3]+","Q-TOF",7,"Agilent QTOF 6530",null,"C20H31N",285.24565,"JVVXZOOGOGPDRZ-NRRUETGQSA-N","InChI=1S/C20H31N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3/t18?,19-,20+/m0/s1","CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)CN)C",9896,"ND","GenotypeAN2",-1886152.9359,644358.931738,-2.92717745188,0.0221129196444,"269.2264@4.82",0.0963797098041,269,4.82]
[5.4581107,"('nist', '1116075')",269,5836527.5,16,0.759497566161,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1116075,"Leelamine",null,3,269.2264,"positive","[M+H-NH3]+","Q-TOF",5,"Agilent QTOF 6530",null,"C20H31N",285.24565,"JVVXZOOGOGPDRZ-NRRUETGQSA-N","InChI=1S/C20H31N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3/t18?,19-,20+/m0/s1","CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)CN)C",9896,"ND","GenotypeAN2",-1886152.9359,644358.931738,-2.92717745188,0.0221129196444,"269.2264@4.82",0.0963797098041,269,4.82]
[6.4609432,"('nist', '1116076')",269,6585076.5,20,0.713406451834,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1116076,"Leelamine",null,3,269.2264,"positive","[M+H-NH3]+","Q-TOF",7,"Agilent QTOF 6530",null,"C20H31N",285.24565,"JVVXZOOGOGPDRZ-NRRUETGQSA-N","InChI=1S/C20H31N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3/t18?,19-,20+/m0/s1","CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)CN)C",8842,"ND","GenotypeAN2",-1137271.17606,355697.293872,-3.19730061391,0.0151224170136,"269.2266@5.54",0.0746420877621,269,5.54]
[6.4609432,"('nist', '1116074')",269,6585076.5,11,0.773756260946,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1116074,"Leelamine",null,3,269.2264,"positive","[M+H-NH3]+","Q-TOF",4,"Agilent QTOF 6530",null,"C20H31N",285.24565,"JVVXZOOGOGPDRZ-NRRUETGQSA-N","InChI=1S/C20H31N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3/t18?,19-,20+/m0/s1","CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)CN)C",9896,"ND","GenotypeAN2",-1886152.9359,644358.931738,-2.92717745188,0.0221129196444,"269.2264@4.82",0.0963797098041,269,4.82]
[6.4651881,"('nist', '1066890')",269,7366543,36,0.524013036845,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1066890,"Retinol",null,2,269.2264,"positive","[M+H-H2O]+","Q-TOF",23,"Agilent QTOF 6530",null,"C20H30O",286.229666,"FPIPGXGPPPQFEQ-OVSJKPMPSA-N","InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+","CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C",9896,"ND","GenotypeAN2",-1886152.9359,644358.931738,-2.92717745188,0.0221129196444,"269.2264@4.82",0.0963797098041,269,4.82]
[6.4651881,"('nist', '1066890')",269,7366543,36,0.524013036845,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1066890,"Retinol",null,2,269.2264,"positive","[M+H-H2O]+","Q-TOF",23,"Agilent QTOF 6530",null,"C20H30O",286.229666,"FPIPGXGPPPQFEQ-OVSJKPMPSA-N","InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+","CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C",8842,"ND","GenotypeAN2",-1137271.17606,355697.293872,-3.19730061391,0.0151224170136,"269.2266@5.54",0.0746420877621,269,5.54]
[6.4651881,"('nist', '1116075')",269,7366543,15,0.64763632213,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1116075,"Leelamine",null,3,269.2264,"positive","[M+H-NH3]+","Q-TOF",5,"Agilent QTOF 6530",null,"C20H31N",285.24565,"JVVXZOOGOGPDRZ-NRRUETGQSA-N","InChI=1S/C20H31N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3/t18?,19-,20+/m0/s1","CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)CN)C",8842,"ND","GenotypeAN2",-1137271.17606,355697.293872,-3.19730061391,0.0151224170136,"269.2266@5.54",0.0746420877621,269,5.54]
[6.9373532,"('nist', '1139240')",346,2028314.875,4,0.757457366008,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1139240,"8(9)-EET ethanolamide",null,4,346.2741,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C22H37NO3",363.277344,"BXHPMUQFGGSDAK-PDFUHZMOSA-N","InChI=1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-12-15-20-21(26-20)16-13-10-11-14-17-22(25)23-18-19-24/h6-7,9-10,12-13,20-21,24H,2-5,8,11,14-19H2,1H3,(H,23,25)/b7-6-,12-9-,13-10-/t20-,21+/m1/s1","CCCCCC=CCC=CCC1C(O1)CC=CCCCC(=O)NCCO",7716,"ND","GenotypeAN2",-203647.08126,83097.9070368,-2.4506884532,0.0440627583336,"346.2749@6.20",0.153084905569,346,6.2]
[6.9373532,"('nist', '1213244')",346,2028314.875,3,0.704813923551,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1213244,"Eicosapentaenoyl ethanolamide",null,4,346.2741,"positive","[M+H]+","HCD",17,"Thermo Finnigan Velos Orbitrap",null,"C22H35NO2",345.266779,"OVKKNJPJQKTXIT-JLNKQSITSA-N","InChI=1S/C22H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h3-4,6-7,9-10,12-13,15-16,24H,2,5,8,11,14,17-21H2,1H3,(H,23,25)/b4-3-,7-6-,10-9-,13-12-,16-15-","CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCO",7716,"ND","GenotypeAN2",-203647.08126,83097.9070368,-2.4506884532,0.0440627583336,"346.2749@6.20",0.153084905569,346,6.2]
[6.9373532,"('nist', '1139241')",346,2028314.875,5,0.678127633466,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1139241,"8(9)-EET ethanolamide",null,4,346.2741,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C22H37NO3",363.277344,"BXHPMUQFGGSDAK-PDFUHZMOSA-N","InChI=1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-12-15-20-21(26-20)16-13-10-11-14-17-22(25)23-18-19-24/h6-7,9-10,12-13,20-21,24H,2-5,8,11,14-19H2,1H3,(H,23,25)/b7-6-,12-9-,13-10-/t20-,21+/m1/s1","CCCCCC=CCC=CCC1C(O1)CC=CCCCC(=O)NCCO",7716,"ND","GenotypeAN2",-203647.08126,83097.9070368,-2.4506884532,0.0440627583336,"346.2749@6.20",0.153084905569,346,6.2]
[4.1595091,"('nist', '1139368')",346,3503638.25,7,0.873387853561,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1139368,"20-HETE ethanolamide",null,4,346.2741,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C22H37NO3",363.277344,"QRMZDMUHHZLRMH-DTLRTWKJSA-N","InChI=1S/C22H37NO3/c24-20-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-22(26)23-19-21-25/h1,3-4,6-7,9-10,12,24-25H,2,5,8,11,13-21H2,(H,23,26)/b3-1-,6-4-,9-7-,12-10-","C(CCC=CCC=CCC=CCC=CCCCC(=O)NCCO)CCO",7716,"ND","GenotypeAN2",-203647.08126,83097.9070368,-2.4506884532,0.0440627583336,"346.2749@6.20",0.153084905569,346,6.2]
[4.1595091,"('nist', '1135203')",346,3503638.25,3,0.893113713545,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1135203,"Leukotriene B4 dimethylamide",null,4,346.2741,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C22H37NO3",363.277344,"BBJRTSLPWQUASB-UKODYPNASA-N","InChI=1S/C22H37NO3/c1-4-5-6-7-8-11-15-20(24)16-12-9-10-13-17-21(25)18-14-19-22(26)23(2)3/h8-13,16-17,20-21,24-25H,4-7,14-15,18-19H2,1-3H3/b10-9+,11-8-,16-12+,17-13-/t20-,21-/m1/s1","CCCCCC=CCC(C=CC=CC=CC(CCCC(=O)N(C)C)O)O",7716,"ND","GenotypeAN2",-203647.08126,83097.9070368,-2.4506884532,0.0440627583336,"346.2749@6.20",0.153084905569,346,6.2]
[4.1595091,"('nist', '1213244')",346,3503638.25,39,0.663933119537,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1213244,"Eicosapentaenoyl ethanolamide",null,4,346.2741,"positive","[M+H]+","HCD",17,"Thermo Finnigan Velos Orbitrap",null,"C22H35NO2",345.266779,"OVKKNJPJQKTXIT-JLNKQSITSA-N","InChI=1S/C22H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h3-4,6-7,9-10,12-13,15-16,24H,2,5,8,11,14,17-21H2,1H3,(H,23,25)/b4-3-,7-6-,10-9-,13-12-,16-15-","CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCO",7716,"ND","GenotypeAN2",-203647.08126,83097.9070368,-2.4506884532,0.0440627583336,"346.2749@6.20",0.153084905569,346,6.2]
[4.1595091,"('nist', '1213243')",346,3503638.25,24,0.709145434981,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1213243,"Eicosapentaenoyl ethanolamide",null,4,346.2741,"positive","[M+H]+","HCD",10,"Thermo Finnigan Velos Orbitrap",null,"C22H35NO2",345.266779,"OVKKNJPJQKTXIT-JLNKQSITSA-N","InChI=1S/C22H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h3-4,6-7,9-10,12-13,15-16,24H,2,5,8,11,14,17-21H2,1H3,(H,23,25)/b4-3-,7-6-,10-9-,13-12-,16-15-","CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCO",7716,"ND","GenotypeAN2",-203647.08126,83097.9070368,-2.4506884532,0.0440627583336,"346.2749@6.20",0.153084905569,346,6.2]
[6.1933015,"('nist', '1139198')",346,1138228.5,3,0.812909077085,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1139198,"5(6)-EET ethanolamide",null,4,346.2741,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C22H37NO3",363.277344,"RTDIKSCKKJORSI-ABYDBCJLSA-N","InChI=1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20-21(26-20)16-14-17-22(25)23-18-19-24/h6-7,9-10,12-13,20-21,24H,2-5,8,11,14-19H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-/t20-,21+/m1/s1","CCCCCC=CCC=CCC=CCC1C(O1)CCCC(=O)NCCO",7716,"ND","GenotypeAN2",-203647.08126,83097.9070368,-2.4506884532,0.0440627583336,"346.2749@6.20",0.153084905569,346,6.2]
[6.1933015,"('nist', '1139370')",346,1138228.5,30,0.684141989681,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1139370,"20-HETE ethanolamide",null,4,346.2741,"positive","[M+H-H2O]+","HCD",27,"Thermo Finnigan Elite Orbitrap",null,"C22H37NO3",363.277344,"QRMZDMUHHZLRMH-DTLRTWKJSA-N","InChI=1S/C22H37NO3/c24-20-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-22(26)23-19-21-25/h1,3-4,6-7,9-10,12,24-25H,2,5,8,11,13-21H2,(H,23,26)/b3-1-,6-4-,9-7-,12-10-","C(CCC=CCC=CCC=CCC=CCCCC(=O)NCCO)CCO",7716,"ND","GenotypeAN2",-203647.08126,83097.9070368,-2.4506884532,0.0440627583336,"346.2749@6.20",0.153084905569,346,6.2]
[6.1933015,"('nist', '1139197')",346,1138228.5,3,0.78991235997,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1139197,"5(6)-EET ethanolamide",null,4,346.2741,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C22H37NO3",363.277344,"RTDIKSCKKJORSI-ABYDBCJLSA-N","InChI=1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20-21(26-20)16-14-17-22(25)23-18-19-24/h6-7,9-10,12-13,20-21,24H,2-5,8,11,14-19H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-/t20-,21+/m1/s1","CCCCCC=CCC=CCC=CCC1C(O1)CCCC(=O)NCCO",7716,"ND","GenotypeAN2",-203647.08126,83097.9070368,-2.4506884532,0.0440627583336,"346.2749@6.20",0.153084905569,346,6.2]
[6.1933015,"('nist', '1139200')",346,1138228.5,29,0.613134896922,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1139200,"5(6)-EET ethanolamide",null,4,346.2741,"positive","[M+H-H2O]+","HCD",27,"Thermo Finnigan Elite Orbitrap",null,"C22H37NO3",363.277344,"RTDIKSCKKJORSI-ABYDBCJLSA-N","InChI=1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20-21(26-20)16-14-17-22(25)23-18-19-24/h6-7,9-10,12-13,20-21,24H,2-5,8,11,14-19H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-/t20-,21+/m1/s1","CCCCCC=CCC=CCC=CCC1C(O1)CCCC(=O)NCCO",7716,"ND","GenotypeAN2",-203647.08126,83097.9070368,-2.4506884532,0.0440627583336,"346.2749@6.20",0.153084905569,346,6.2]
[6.1933015,"('nist', '1135204')",346,1138228.5,26,0.622455358172,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1135204,"Leukotriene B4 dimethylamide",null,4,346.2741,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C22H37NO3",363.277344,"BBJRTSLPWQUASB-UKODYPNASA-N","InChI=1S/C22H37NO3/c1-4-5-6-7-8-11-15-20(24)16-12-9-10-13-17-21(25)18-14-19-22(26)23(2)3/h8-13,16-17,20-21,24-25H,4-7,14-15,18-19H2,1-3H3/b10-9+,11-8-,16-12+,17-13-/t20-,21-/m1/s1","CCCCCC=CCC(C=CC=CC=CC(CCCC(=O)N(C)C)O)O",7716,"ND","GenotypeAN2",-203647.08126,83097.9070368,-2.4506884532,0.0440627583336,"346.2749@6.20",0.153084905569,346,6.2]
[6.4516873,"('mona', 'BML01328')",346,14068173,19,0.510637488824,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","mona","BML01328","Himbacine","[[105.0699, 107.0842, 107.089, 109.0997, 117.0695, 119.0842, 121.1012, 129.0689, 131.0846, 131.0903, 133.1015, 135.1198, 143.0853, 145.0997, 147.1143, 157.0993, 159.1143, 161.1333, 171.1199, 173.1261, 173.1359, 185.1307, 187.1434, 199.1467, 302.2752, 346.2739], [77.372263, 21.89781, 27.737226, 17.518248, 51.824818, 97.080292, 46.715328, 15.328467, 46.715328, 21.89781, 64.963504, 17.518248, 51.824818, 100.0, 24.817518, 21.89781, 54.014599, 46.715328, 19.708029, 24.817518, 20.437956, 56.20438, 32.116788, 20.437956, 17.518248, 70.072993]]",4,346.2741,"positive","[M+H]+",null,"40 ev",null,"LC-ESI-QTOF","C22H35NO2",345.26677936,"FMPNFDSPHNUFOS-UHFFFAOYSA-N","InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3","[H]C(=C([H])C1([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])C([H])([H])C3([H])C(=O)OC([H])(C([H])([H])[H])C31[H])C4([H])N(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C4([H])[H]",7716,"ND","GenotypeAN2",-203647.08126,83097.9070368,-2.4506884532,0.0440627583336,"346.2749@6.20",0.153084905569,346,6.2]
[6.4516873,"('nist', '1139323')",346,14068173,9,0.780836520435,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1139323,"14(15)-EET ethanolamide",null,4,346.2741,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C22H37NO3",363.277344,"WYVHLKMCZZDTOU-XYFYYYGJSA-N","InChI=1S/C22H37NO3/c1-2-3-12-15-20-21(26-20)16-13-10-8-6-4-5-7-9-11-14-17-22(25)23-18-19-24/h4,6-7,9-10,13,20-21,24H,2-3,5,8,11-12,14-19H2,1H3,(H,23,25)/b6-4-,9-7-,13-10-/t20-,21+/m1/s1","CCCCCC1C(O1)CC=CCC=CCC=CCCCC(=O)NCCO",7716,"ND","GenotypeAN2",-203647.08126,83097.9070368,-2.4506884532,0.0440627583336,"346.2749@6.20",0.153084905569,346,6.2]
[6.4516873,"('nist', '1139324')",346,14068173,48,0.617793309015,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1139324,"14(15)-EET ethanolamide",null,4,346.2741,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C22H37NO3",363.277344,"WYVHLKMCZZDTOU-XYFYYYGJSA-N","InChI=1S/C22H37NO3/c1-2-3-12-15-20-21(26-20)16-13-10-8-6-4-5-7-9-11-14-17-22(25)23-18-19-24/h4,6-7,9-10,13,20-21,24H,2-3,5,8,11-12,14-19H2,1H3,(H,23,25)/b6-4-,9-7-,13-10-/t20-,21+/m1/s1","CCCCCC1C(O1)CC=CCC=CCC=CCCCC(=O)NCCO",7716,"ND","GenotypeAN2",-203647.08126,83097.9070368,-2.4506884532,0.0440627583336,"346.2749@6.20",0.153084905569,346,6.2]
[6.4516873,"('nist', '1139283')",346,14068173,48,0.634457562009,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1139283,"11(12)-EET ethanolamide",null,4,346.2741,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C22H37NO3",363.277344,"TYRRSRADDAROSO-ABRALVTRSA-N","InChI=1S/C22H37NO3/c1-2-3-4-5-9-12-15-20-21(26-20)16-13-10-7-6-8-11-14-17-22(25)23-18-19-24/h6,8-10,12-13,20-21,24H,2-5,7,11,14-19H2,1H3,(H,23,25)/b8-6-,12-9-,13-10-/t20-,21+/m1/s1","CCCCCC=CCC1C(O1)CC=CCC=CCCCC(=O)NCCO",7716,"ND","GenotypeAN2",-203647.08126,83097.9070368,-2.4506884532,0.0440627583336,"346.2749@6.20",0.153084905569,346,6.2]
[4.1608469,"('nist', '1139198')",346,3696949.25,3,0.783662961989,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1139198,"5(6)-EET ethanolamide",null,4,346.2741,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C22H37NO3",363.277344,"RTDIKSCKKJORSI-ABYDBCJLSA-N","InChI=1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20-21(26-20)16-14-17-22(25)23-18-19-24/h6-7,9-10,12-13,20-21,24H,2-5,8,11,14-19H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-/t20-,21+/m1/s1","CCCCCC=CCC=CCC=CCC1C(O1)CCCC(=O)NCCO",7716,"ND","GenotypeAN2",-203647.08126,83097.9070368,-2.4506884532,0.0440627583336,"346.2749@6.20",0.153084905569,346,6.2]
[4.1608469,"('nist', '1139368')",346,3696949.25,7,0.772529599866,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1139368,"20-HETE ethanolamide",null,4,346.2741,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C22H37NO3",363.277344,"QRMZDMUHHZLRMH-DTLRTWKJSA-N","InChI=1S/C22H37NO3/c24-20-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-22(26)23-19-21-25/h1,3-4,6-7,9-10,12,24-25H,2,5,8,11,13-21H2,(H,23,26)/b3-1-,6-4-,9-7-,12-10-","C(CCC=CCC=CCC=CCC=CCCCC(=O)NCCO)CCO",7716,"ND","GenotypeAN2",-203647.08126,83097.9070368,-2.4506884532,0.0440627583336,"346.2749@6.20",0.153084905569,346,6.2]
[4.1608469,"('nist', '1213246')",346,3696949.25,43,0.521243532367,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1213246,"Eicosapentaenoyl ethanolamide",null,4,346.2741,"positive","[M+H]+","HCD",31,"Thermo Finnigan Velos Orbitrap",null,"C22H35NO2",345.266779,"OVKKNJPJQKTXIT-JLNKQSITSA-N","InChI=1S/C22H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h3-4,6-7,9-10,12-13,15-16,24H,2,5,8,11,14,17-21H2,1H3,(H,23,25)/b4-3-,7-6-,10-9-,13-12-,16-15-","CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCO",7716,"ND","GenotypeAN2",-203647.08126,83097.9070368,-2.4506884532,0.0440627583336,"346.2749@6.20",0.153084905569,346,6.2]
[4.1608469,"('nist', '1213244')",346,3696949.25,41,0.602241283626,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1213244,"Eicosapentaenoyl ethanolamide",null,4,346.2741,"positive","[M+H]+","HCD",17,"Thermo Finnigan Velos Orbitrap",null,"C22H35NO2",345.266779,"OVKKNJPJQKTXIT-JLNKQSITSA-N","InChI=1S/C22H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h3-4,6-7,9-10,12-13,15-16,24H,2,5,8,11,14,17-21H2,1H3,(H,23,25)/b4-3-,7-6-,10-9-,13-12-,16-15-","CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCO",7716,"ND","GenotypeAN2",-203647.08126,83097.9070368,-2.4506884532,0.0440627583336,"346.2749@6.20",0.153084905569,346,6.2]
[4.1608469,"('nist', '1139283')",346,3696949.25,45,0.56113413028,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1139283,"11(12)-EET ethanolamide",null,4,346.2741,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C22H37NO3",363.277344,"TYRRSRADDAROSO-ABRALVTRSA-N","InChI=1S/C22H37NO3/c1-2-3-4-5-9-12-15-20-21(26-20)16-13-10-7-6-8-11-14-17-22(25)23-18-19-24/h6,8-10,12-13,20-21,24H,2-5,7,11,14-19H2,1H3,(H,23,25)/b8-6-,12-9-,13-10-/t20-,21+/m1/s1","CCCCCC=CCC1C(O1)CC=CCC=CCCCC(=O)NCCO",7716,"ND","GenotypeAN2",-203647.08126,83097.9070368,-2.4506884532,0.0440627583336,"346.2749@6.20",0.153084905569,346,6.2]
[4.1608469,"('nist', '1135204')",346,3696949.25,37,0.546572053374,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1135204,"Leukotriene B4 dimethylamide",null,4,346.2741,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C22H37NO3",363.277344,"BBJRTSLPWQUASB-UKODYPNASA-N","InChI=1S/C22H37NO3/c1-4-5-6-7-8-11-15-20(24)16-12-9-10-13-17-21(25)18-14-19-22(26)23(2)3/h8-13,16-17,20-21,24-25H,4-7,14-15,18-19H2,1-3H3/b10-9+,11-8-,16-12+,17-13-/t20-,21-/m1/s1","CCCCCC=CCC(C=CC=CC=CC(CCCC(=O)N(C)C)O)O",7716,"ND","GenotypeAN2",-203647.08126,83097.9070368,-2.4506884532,0.0440627583336,"346.2749@6.20",0.153084905569,346,6.2]
[6.4571237,"('nist', '1139370')",346,15124012,49,0.68034051995,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1139370,"20-HETE ethanolamide",null,4,346.2741,"positive","[M+H-H2O]+","HCD",27,"Thermo Finnigan Elite Orbitrap",null,"C22H37NO3",363.277344,"QRMZDMUHHZLRMH-DTLRTWKJSA-N","InChI=1S/C22H37NO3/c24-20-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-22(26)23-19-21-25/h1,3-4,6-7,9-10,12,24-25H,2,5,8,11,13-21H2,(H,23,26)/b3-1-,6-4-,9-7-,12-10-","C(CCC=CCC=CCC=CCC=CCCCC(=O)NCCO)CCO",7716,"ND","GenotypeAN2",-203647.08126,83097.9070368,-2.4506884532,0.0440627583336,"346.2749@6.20",0.153084905569,346,6.2]
[6.4571237,"('nist', '1139285')",346,15124012,57,0.508321271661,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1139285,"11(12)-EET ethanolamide",null,4,346.2741,"positive","[M+H-H2O]+","HCD",34,"Thermo Finnigan Elite Orbitrap",null,"C22H37NO3",363.277344,"TYRRSRADDAROSO-ABRALVTRSA-N","InChI=1S/C22H37NO3/c1-2-3-4-5-9-12-15-20-21(26-20)16-13-10-7-6-8-11-14-17-22(25)23-18-19-24/h6,8-10,12-13,20-21,24H,2-5,7,11,14-19H2,1H3,(H,23,25)/b8-6-,12-9-,13-10-/t20-,21+/m1/s1","CCCCCC=CCC1C(O1)CC=CCC=CCCCC(=O)NCCO",7716,"ND","GenotypeAN2",-203647.08126,83097.9070368,-2.4506884532,0.0440627583336,"346.2749@6.20",0.153084905569,346,6.2]
[6.4571237,"('nist', '1139197')",346,15124012,3,0.717166771905,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1139197,"5(6)-EET ethanolamide",null,4,346.2741,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C22H37NO3",363.277344,"RTDIKSCKKJORSI-ABYDBCJLSA-N","InChI=1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20-21(26-20)16-14-17-22(25)23-18-19-24/h6-7,9-10,12-13,20-21,24H,2-5,8,11,14-19H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-/t20-,21+/m1/s1","CCCCCC=CCC=CCC=CCC1C(O1)CCCC(=O)NCCO",7716,"ND","GenotypeAN2",-203647.08126,83097.9070368,-2.4506884532,0.0440627583336,"346.2749@6.20",0.153084905569,346,6.2]
[6.4571237,"('nist', '1139200')",346,15124012,48,0.601844874523,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1139200,"5(6)-EET ethanolamide",null,4,346.2741,"positive","[M+H-H2O]+","HCD",27,"Thermo Finnigan Elite Orbitrap",null,"C22H37NO3",363.277344,"RTDIKSCKKJORSI-ABYDBCJLSA-N","InChI=1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20-21(26-20)16-14-17-22(25)23-18-19-24/h6-7,9-10,12-13,20-21,24H,2-5,8,11,14-19H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-/t20-,21+/m1/s1","CCCCCC=CCC=CCC=CCC1C(O1)CCCC(=O)NCCO",7716,"ND","GenotypeAN2",-203647.08126,83097.9070368,-2.4506884532,0.0440627583336,"346.2749@6.20",0.153084905569,346,6.2]
[6.6757212,"('nist', '1132911')",346,898006.6875,27,0.577893334557,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1132911,"15(S)-HETE ethanolamide",null,4,346.2741,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C22H37NO3",363.277344,"XZQKRCUYLKDPEK-USWFWKISSA-N","InChI=1S/C22H37NO3/c1-2-3-13-16-21(25)17-14-11-9-7-5-4-6-8-10-12-15-18-22(26)23-19-20-24/h4-5,8-11,14,17,21,24-25H,2-3,6-7,12-13,15-16,18-20H2,1H3,(H,23,26)/b5-4-,10-8-,11-9-,17-14+","CCCCCC(C=CC=CCC=CCC=CCCCC(=O)NCCO)O",7716,"ND","GenotypeAN2",-203647.08126,83097.9070368,-2.4506884532,0.0440627583336,"346.2749@6.20",0.153084905569,346,6.2]
[6.6757212,"('mona', 'BML01328')",346,898006.6875,12,0.51420326546,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","mona","BML01328","Himbacine","[[105.0699, 107.0842, 107.089, 109.0997, 117.0695, 119.0842, 121.1012, 129.0689, 131.0846, 131.0903, 133.1015, 135.1198, 143.0853, 145.0997, 147.1143, 157.0993, 159.1143, 161.1333, 171.1199, 173.1261, 173.1359, 185.1307, 187.1434, 199.1467, 302.2752, 346.2739], [77.372263, 21.89781, 27.737226, 17.518248, 51.824818, 97.080292, 46.715328, 15.328467, 46.715328, 21.89781, 64.963504, 17.518248, 51.824818, 100.0, 24.817518, 21.89781, 54.014599, 46.715328, 19.708029, 24.817518, 20.437956, 56.20438, 32.116788, 20.437956, 17.518248, 70.072993]]",4,346.2741,"positive","[M+H]+",null,"40 ev",null,"LC-ESI-QTOF","C22H35NO2",345.26677936,"FMPNFDSPHNUFOS-UHFFFAOYSA-N","InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3","[H]C(=C([H])C1([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])C([H])([H])C3([H])C(=O)OC([H])(C([H])([H])[H])C31[H])C4([H])N(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C4([H])[H]",7716,"ND","GenotypeAN2",-203647.08126,83097.9070368,-2.4506884532,0.0440627583336,"346.2749@6.20",0.153084905569,346,6.2]
[6.6757212,"('mona', 'BML01321')",346,898006.6875,6,0.850151837627,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","mona","BML01321","Himbacine","[[107.0848, 109.1005, 121.1037, 145.1017, 187.1469, 269.2212, 302.2848, 346.2732], [0.919118, 1.029412, 0.735294, 1.176471, 1.066176, 0.772059, 0.919118, 100.0]]",4,346.2741,"positive","[M+H]+",null,"20 ev",null,"LC-ESI-QTOF","C22H35NO2",345.26677936,"FMPNFDSPHNUFOS-UHFFFAOYSA-N","InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3","[H]C(=C([H])C1([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])C([H])([H])C3([H])C(=O)OC([H])(C([H])([H])[H])C31[H])C4([H])N(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C4([H])[H]",7716,"ND","GenotypeAN2",-203647.08126,83097.9070368,-2.4506884532,0.0440627583336,"346.2749@6.20",0.153084905569,346,6.2]
[6.6757212,"('nist', '1139200')",346,898006.6875,26,0.571915330299,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1139200,"5(6)-EET ethanolamide",null,4,346.2741,"positive","[M+H-H2O]+","HCD",27,"Thermo Finnigan Elite Orbitrap",null,"C22H37NO3",363.277344,"RTDIKSCKKJORSI-ABYDBCJLSA-N","InChI=1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20-21(26-20)16-14-17-22(25)23-18-19-24/h6-7,9-10,12-13,20-21,24H,2-5,8,11,14-19H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-/t20-,21+/m1/s1","CCCCCC=CCC=CCC=CCC1C(O1)CCCC(=O)NCCO",7716,"ND","GenotypeAN2",-203647.08126,83097.9070368,-2.4506884532,0.0440627583336,"346.2749@6.20",0.153084905569,346,6.2]
[6.6740555,"('nist', '1132911')",346,935648.25,26,0.646040858024,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1132911,"15(S)-HETE ethanolamide",null,4,346.2741,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C22H37NO3",363.277344,"XZQKRCUYLKDPEK-USWFWKISSA-N","InChI=1S/C22H37NO3/c1-2-3-13-16-21(25)17-14-11-9-7-5-4-6-8-10-12-15-18-22(26)23-19-20-24/h4-5,8-11,14,17,21,24-25H,2-3,6-7,12-13,15-16,18-20H2,1H3,(H,23,26)/b5-4-,10-8-,11-9-,17-14+","CCCCCC(C=CC=CCC=CCC=CCCCC(=O)NCCO)O",7716,"ND","GenotypeAN2",-203647.08126,83097.9070368,-2.4506884532,0.0440627583336,"346.2749@6.20",0.153084905569,346,6.2]
[6.6740555,"('nist', '1139368')",346,935648.25,5,0.798114243486,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1139368,"20-HETE ethanolamide",null,4,346.2741,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C22H37NO3",363.277344,"QRMZDMUHHZLRMH-DTLRTWKJSA-N","InChI=1S/C22H37NO3/c24-20-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-22(26)23-19-21-25/h1,3-4,6-7,9-10,12,24-25H,2,5,8,11,13-21H2,(H,23,26)/b3-1-,6-4-,9-7-,12-10-","C(CCC=CCC=CCC=CCC=CCCCC(=O)NCCO)CCO",7716,"ND","GenotypeAN2",-203647.08126,83097.9070368,-2.4506884532,0.0440627583336,"346.2749@6.20",0.153084905569,346,6.2]
[6.6740555,"('nist', '1132910')",346,935648.25,12,0.724244227943,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1132910,"15(S)-HETE ethanolamide",null,4,346.2741,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C22H37NO3",363.277344,"XZQKRCUYLKDPEK-USWFWKISSA-N","InChI=1S/C22H37NO3/c1-2-3-13-16-21(25)17-14-11-9-7-5-4-6-8-10-12-15-18-22(26)23-19-20-24/h4-5,8-11,14,17,21,24-25H,2-3,6-7,12-13,15-16,18-20H2,1H3,(H,23,26)/b5-4-,10-8-,11-9-,17-14+","CCCCCC(C=CC=CCC=CCC=CCCCC(=O)NCCO)O",7716,"ND","GenotypeAN2",-203647.08126,83097.9070368,-2.4506884532,0.0440627583336,"346.2749@6.20",0.153084905569,346,6.2]
[6.6740555,"('nist', '1139284')",346,935648.25,26,0.657605566907,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1139284,"11(12)-EET ethanolamide",null,4,346.2741,"positive","[M+H-H2O]+","HCD",27,"Thermo Finnigan Elite Orbitrap",null,"C22H37NO3",363.277344,"TYRRSRADDAROSO-ABRALVTRSA-N","InChI=1S/C22H37NO3/c1-2-3-4-5-9-12-15-20-21(26-20)16-13-10-7-6-8-11-14-17-22(25)23-18-19-24/h6,8-10,12-13,20-21,24H,2-5,7,11,14-19H2,1H3,(H,23,25)/b8-6-,12-9-,13-10-/t20-,21+/m1/s1","CCCCCC=CCC1C(O1)CC=CCC=CCCCC(=O)NCCO",7716,"ND","GenotypeAN2",-203647.08126,83097.9070368,-2.4506884532,0.0440627583336,"346.2749@6.20",0.153084905569,346,6.2]
[4.045418,"('nist', '1205686')",299,4299522,28,0.631292895862,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1205686,"9-Oxo-prosta-5Z,10,12Z,14E-tetraenoic acid",null,4,299.2006,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C20H28O3",316.203844,"BHHHGDAJJMEHST-NBIYZLHXSA-N","InChI=1S/C20H28O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h6-7,9-10,12,15-16,18H,2-5,8,11,13-14H2,1H3,(H,22,23)/b9-6+,10-7-,17-12-/t18-/m1/s1","CCCCCC=CC=C1C=CC(=O)C1CC=CCCCC(=O)O",9920,"ND","GenotypeAN2",-1597180.95317,644509.558247,-2.47813385035,0.042325640446,"299.2009@5.51",0.149171415731,299,5.51]
[4.045418,"('nist', '1067290')",299,4299522,55,0.513630061654,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1067290,"Norethindrone",null,2,299.2006,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C20H26O2",298.19328,"VIKNJXKGJWUCNN-UHFFFAOYSA-N","InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3","CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34",9920,"ND","GenotypeAN2",-1597180.95317,644509.558247,-2.47813385035,0.042325640446,"299.2009@5.51",0.149171415731,299,5.51]
[4.045418,"('nist', '1067288')",299,4299522,48,0.60101402405,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1067288,"Norethindrone",null,2,299.2006,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H26O2",298.19328,"VIKNJXKGJWUCNN-UHFFFAOYSA-N","InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3","CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34",9209,"ND","GenotypeAN2",-13069.614845,4161.94222725,-3.14026820445,0.0163730503135,"299.2589@5.50",0.0786965985785,299,5.5]
[2.5951794,"('nist', '1072039')",180,2795715,4,0.518010621533,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1072039,"DL-.beta.-Homophenylalanine",null,2,180.1019,"positive","[M+H]+","Q-TOF",24,"Agilent QTOF 6530",null,"C10H13NO2",179.094628,"OFVBLKINTLPEGH-UHFFFAOYSA-N","InChI=1S/C10H13NO2/c11-9(7-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)","C1=CC=C(C=C1)CC(CC(=O)O)N",10985,"ND","GenotypeAN2",-1252178.85031,458652.06925,-2.73012798645,0.0293332654105,"180.1035@5.53",0.116845169583,180,5.53]
[3.2631739,"('mona', 'ET080501')",180,33953512,6,0.609547637109,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","mona","ET080501","LID_180.1018_12.9","[[55.0542, 59.0491, 73.0647, 87.0442, 89.0598, 101.0598, 101.0962, 107.0704, 117.0699, 120.081, 121.0077, 122.0966, 125.0028, 134.0967, 135.0805, 139.0184, 147.0683, 148.0394, 149.0235, 162.0915, 163.0394, 180.102], [0.59985, 2.874457, 4.186132, 4.187942, 1.379684, 3.711727, 0.815903, 4.050619, 0.629908, 3.605258, 3.360885, 33.264744, 1.423431, 12.913366, 18.920559, 7.062472, 1.16182, 3.936617, 2.229484, 26.403839, 0.888621, 100.0]]",4,180.1019,"positive","[M+H]+","HCD","15 (nominal)",null,"LC-ESI-QFT","C10H13NO2",179.094628656,"LUIJJBHAVXGCTP-UHFFFAOYSA-N","InChI=1S/C10H13NO2/c1-7-4-3-5-8(2)10(7)11-9(13)6-12/h3-5,12H,6H2,1-2H3,(H,11,13)","[H]OC(=NC=1C(=C([H])C([H])=C([H])C1C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H]",10985,"ND","GenotypeAN2",-1252178.85031,458652.06925,-2.73012798645,0.0293332654105,"180.1035@5.53",0.116845169583,180,5.53]
[5.5203375,"('nist', '1066839')",177,2490811.25,14,0.536740675686,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1066839,"2-Butanone, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-",null,2,177.1638,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C13H22O",194.167066,"JHJCHCSUEGPIGE-UHFFFAOYSA-N","InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6,12H,5,7-9H2,1-4H3","CC1=CCCC(C1CCC(=O)C)(C)C",10218,"ND","GenotypeAN2",128052.340619,46644.9117523,2.74525850319,0.0286995884211,"177.1639@7.81",0.115122088573,177,7.81]
[5.5203375,"('nist', '1066837')",177,2490811.25,12,0.628886411428,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1066837,"2-Butanone, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-",null,2,177.1638,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C13H22O",194.167066,"JHJCHCSUEGPIGE-UHFFFAOYSA-N","InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6,12H,5,7-9H2,1-4H3","CC1=CCCC(C1CCC(=O)C)(C)C",10218,"ND","GenotypeAN2",128052.340619,46644.9117523,2.74525850319,0.0286995884211,"177.1639@7.81",0.115122088573,177,7.81]
[2.529699,"('nist', '1199361')",207,9856596,10,0.638134656592,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1199361,"Methyl jasmonate",null,4,207.138,"positive","[M+H-H2O]+","HCD",2,"Thermo Finnigan Elite Orbitrap",null,"C13H20O3",224.141245,"GEWDNTWNSAZUDX-PLNGDYQASA-N","InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-","CCC=CCC1C(CCC1=O)CC(=O)OC",12504,"ND","GenotypeAN2",-63051.330578,20108.6750449,-3.13552884201,0.0164818342898,"207.1365@2.64",0.0790898897528,207,2.64]
[2.529699,"('nist', '1199362')",207,9856596,8,0.650938402316,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1199362,"Methyl jasmonate",null,4,207.138,"positive","[M+H-H2O]+","HCD",4,"Thermo Finnigan Elite Orbitrap",null,"C13H20O3",224.141245,"GEWDNTWNSAZUDX-PLNGDYQASA-N","InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-","CCC=CCC1C(CCC1=O)CC(=O)OC",12504,"ND","GenotypeAN2",-63051.330578,20108.6750449,-3.13552884201,0.0164818342898,"207.1365@2.64",0.0790898897528,207,2.64]
[3.8457334,"('nist', '1177034')",202,14625822,3,0.596143339429,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1177034,"Fenfuram",null,4,202.0863,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C12H11NO2",201.078979,"JFSPBVWPKOEZCB-UHFFFAOYSA-N","InChI=1S/C12H11NO2/c1-9-11(7-8-15-9)12(14)13-10-5-3-2-4-6-10/h2-8H,1H3,(H,13,14)","CC1=C(C=CO1)C(=O)NC2=CC=CC=C2",12959,"ND","GenotypeAN2",-12454.8019535,4687.7125073,-2.6569039663,0.0326132901102,"202.0860@4.85",0.125398741626,202,4.85]
[4.5336963,"('nist', '1177034')",202,16668928,3,0.593928263102,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1177034,"Fenfuram",null,4,202.0863,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C12H11NO2",201.078979,"JFSPBVWPKOEZCB-UHFFFAOYSA-N","InChI=1S/C12H11NO2/c1-9-11(7-8-15-9)12(14)13-10-5-3-2-4-6-10/h2-8H,1H3,(H,13,14)","CC1=C(C=CO1)C(=O)NC2=CC=CC=C2",12959,"ND","GenotypeAN2",-12454.8019535,4687.7125073,-2.6569039663,0.0326132901102,"202.0860@4.85",0.125398741626,202,4.85]
[4.5336963,"('nist', '1177031')",202,16668928,3,0.658960585199,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1177031,"Fenfuram",null,4,202.0863,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C12H11NO2",201.078979,"JFSPBVWPKOEZCB-UHFFFAOYSA-N","InChI=1S/C12H11NO2/c1-9-11(7-8-15-9)12(14)13-10-5-3-2-4-6-10/h2-8H,1H3,(H,13,14)","CC1=C(C=CO1)C(=O)NC2=CC=CC=C2",4400,"ND","GenotypeAN2",-315746.70782,114433.210451,-2.75922266426,0.0281274745999,"202.1341@1.73",0.113450943469,202,1.73]
[5.6133827,"('mona', 'AU314102')",202,7393281,3,0.620592761906,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","mona","AU314102","Simazine","[[124.0859, 132.0315, 138.0773, 166.108, 167.1075, 174.0534, 202.0848, 203.0866, 204.082, 205.0837], [24.327881, 32.675315, 2.425268, 10.434292, 1.504042, 14.081594, 100.0, 10.847904, 22.410227, 1.898853]]",4,202.0854,"positive","[M+H]+","CID","20 eV",null,"LC-ESI-QTOF","C7H12ClN5",201.078123064,"ODCWYMIRDDJXKW-UHFFFAOYSA-N","InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)","[H]N1C(Cl)=NC(=NC([H])([H])C([H])([H])[H])N([H])C1=NC([H])([H])C([H])([H])[H]",12959,"ND","GenotypeAN2",-12454.8019535,4687.7125073,-2.6569039663,0.0326132901102,"202.0860@4.85",0.125398741626,202,4.85]
[5.6133827,"('nist', '1177033')",202,7393281,3,0.62565475686,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1177033,"Fenfuram",null,4,202.0863,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C12H11NO2",201.078979,"JFSPBVWPKOEZCB-UHFFFAOYSA-N","InChI=1S/C12H11NO2/c1-9-11(7-8-15-9)12(14)13-10-5-3-2-4-6-10/h2-8H,1H3,(H,13,14)","CC1=C(C=CO1)C(=O)NC2=CC=CC=C2",13025,"ND","GenotypeAN2",-15183.2489255,5558.37242573,-2.73159978544,0.0292709873756,"202.0864@6.29",0.11676927925,202,6.29]
[5.6133827,"('nist', '1177033')",202,7393281,3,0.62565475686,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1177033,"Fenfuram",null,4,202.0863,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C12H11NO2",201.078979,"JFSPBVWPKOEZCB-UHFFFAOYSA-N","InChI=1S/C12H11NO2/c1-9-11(7-8-15-9)12(14)13-10-5-3-2-4-6-10/h2-8H,1H3,(H,13,14)","CC1=C(C=CO1)C(=O)NC2=CC=CC=C2",12959,"ND","GenotypeAN2",-12454.8019535,4687.7125073,-2.6569039663,0.0326132901102,"202.0860@4.85",0.125398741626,202,4.85]
[6.3474011,"('nist', '1186851')",135,3107263.5,15,0.657845986224,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1186851,"(-)-Carveol",null,4,135.1168,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C10H16O",152.120115,"BAVONGHXFVOKBV-UHFFFAOYSA-N","InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3","CC1=CCC(CC1O)C(=C)C",10396,"ND","GenotypeAN2",67493.1664205,25724.4184956,2.62370037372,0.0342245648815,"135.1170@7.81",0.12920227405,135,7.81]
[6.3474011,"('nist', '1188036')",135,3107263.5,9,0.60575265233,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1188036,"Amantadine",null,4,135.1168,"positive","[M+H-NH3]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H17N",151.1361,"DKNWSYNQZKUICI-UHFFFAOYSA-N","InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2","C1C2CC3CC1CC(C2)(C3)N",10396,"ND","GenotypeAN2",67493.1664205,25724.4184956,2.62370037372,0.0342245648815,"135.1170@7.81",0.12920227405,135,7.81]
[6.3474011,"('nist', '1188030')",135,3107263.5,9,0.651863167538,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1188030,"Amantadine",null,4,135.1168,"positive","[M+H-NH3]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C10H17N",151.1361,"DKNWSYNQZKUICI-UHFFFAOYSA-N","InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2","C1C2CC3CC1CC(C2)(C3)N",10396,"ND","GenotypeAN2",67493.1664205,25724.4184956,2.62370037372,0.0342245648815,"135.1170@7.81",0.12920227405,135,7.81]
[6.3474011,"('nist', '1186858')",135,3107263.5,6,0.580483595427,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1186858,"(-)-Carveol",null,4,135.1168,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H16O",152.120115,"BAVONGHXFVOKBV-UHFFFAOYSA-N","InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3","CC1=CCC(CC1O)C(=C)C",10396,"ND","GenotypeAN2",67493.1664205,25724.4184956,2.62370037372,0.0342245648815,"135.1170@7.81",0.12920227405,135,7.81]
[6.3531864,"('nist', '1186851')",135,3315212,17,0.616014415518,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1186851,"(-)-Carveol",null,4,135.1168,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C10H16O",152.120115,"BAVONGHXFVOKBV-UHFFFAOYSA-N","InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3","CC1=CCC(CC1O)C(=C)C",10396,"ND","GenotypeAN2",67493.1664205,25724.4184956,2.62370037372,0.0342245648815,"135.1170@7.81",0.12920227405,135,7.81]
[6.3531864,"('nist', '1185258')",135,3315212,18,0.538631672022,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1185258,".alpha.-Pinene oxide",null,4,135.1168,"positive","[M+H-H2O]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C10H16O",152.120115,"NQFUSWIGRKFAHK-UHFFFAOYSA-N",null,null,10396,"ND","GenotypeAN2",67493.1664205,25724.4184956,2.62370037372,0.0342245648815,"135.1170@7.81",0.12920227405,135,7.81]
[6.3531864,"('nist', '1185263')",135,3315212,7,0.518597108157,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1185263,".alpha.-Pinene oxide",null,4,135.1168,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H16O",152.120115,"NQFUSWIGRKFAHK-UHFFFAOYSA-N",null,null,10396,"ND","GenotypeAN2",67493.1664205,25724.4184956,2.62370037372,0.0342245648815,"135.1170@7.81",0.12920227405,135,7.81]
[6.3991229,"('nist', '1187718')",261,1914208,4,0.77832482469,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1187718,"N,N'-Diphenyl-p-phenylenediamine",null,4,261.1386,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C18H16N2",260.131348,"UTGQNNCQYDRXCH-UHFFFAOYSA-N","InChI=1S/C18H16N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1-14,19-20H","C1=CC=C(C=C1)NC2=CC=C(C=C2)NC3=CC=CC=C3",10965,"ND","GenotypeAN2",-657293.783425,219949.953973,-2.98837881778,0.0202728267386,"261.1435@6.08",0.091062821733,261,6.08]
[6.3991229,"('nist', '1187717')",261,1914208,4,0.803263643217,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1187717,"N,N'-Diphenyl-p-phenylenediamine",null,4,261.1386,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C18H16N2",260.131348,"UTGQNNCQYDRXCH-UHFFFAOYSA-N","InChI=1S/C18H16N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1-14,19-20H","C1=CC=C(C=C1)NC2=CC=C(C=C2)NC3=CC=CC=C3",10965,"ND","GenotypeAN2",-657293.783425,219949.953973,-2.98837881778,0.0202728267386,"261.1435@6.08",0.091062821733,261,6.08]
[6.4572546,"('nist', '1067377')",345,1170691,3,0.810310838708,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1067377,"Medroxyprogesterone",null,2,345.2424,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C22H32O3",344.235146,"FRQMUZJSZHZSGN-UHFFFAOYSA-N","InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3","CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C",8348,"ND","GenotypeAN2",770760.665912,198145.828893,3.88986571264,0.00597642685331,"345.2409@5.22",0.0398824959474,345,5.22]
[6.4572546,"('mona', 'SM873901')",345,1170691,6,0.722244752292,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","mona","SM873901","Medroxyprogesterone","[[55.018, 55.0544, 67.0543, 69.0335, 69.07, 77.0387, 79.0542, 81.0699, 83.0491, 85.0647, 87.044, 91.0542, 93.0698, 95.0491, 95.0855, 97.0648, 99.0803, 105.0698, 107.0855, 109.0647, 109.1011, 111.0805, 117.0698, 119.0855, 121.0647, 121.1012, 123.0804, 125.0962, 129.0695, 131.0855, 133.1011, 135.0803, 135.1168, 137.096, 143.0854, 145.1011, 147.0803, 147.1167, 149.0962, 149.1325, 151.1117, 155.0856, 157.1011, 159.1168, 161.0961, 161.1324, 163.1117, 163.1481, 165.1274, 169.1012, 171.1167, 173.1324, 175.1118, 175.1481, 177.1273, 183.1168, 185.0959, 185.1325, 187.1119, 187.148, 189.1273, 189.1637, 191.1431, 195.1168, 197.1323, 199.1481, 201.1638, 203.1428, 203.1795, 205.1587, 207.1178, 209.1323, 211.1482, 213.1271, 213.1635, 214.1351, 215.1431, 217.1589, 221.1324, 223.1476, 225.164, 227.1431, 227.1794, 229.159, 231.1743, 235.1484, 237.1637, 239.1426, 239.1794, 241.1577, 241.1954, 243.1743, 245.1897, 251.1797, 253.1586, 255.1741, 257.1535, 257.19, 259.2058, 265.1949, 266.2028, 267.1741, 267.2106, 269.1897, 271.2056, 273.1843, 275.1641, 281.2271, 283.2061, 284.2133, 285.2214, 287.2002, 291.2109, 299.2374, 303.2318, 309.2213, 327.2319, 345.2424], [0.225859, 0.326373, 1.498764, 0.112624, 0.696679, 0.13581, 1.151472, 1.373092, 2.487244, 0.229916, 0.335829, 0.697769, 2.236829, 0.639761, 3.040726, 38.394219, 0.28876, 1.95865, 1.881126, 1.057739, 0.885253, 0.655956, 0.377956, 2.363183, 0.430525, 1.465351, 86.658653, 0.122035, 0.225476, 1.17054, 1.795382, 0.929331, 0.681229, 4.56759, 0.931926, 2.308306, 0.244872, 1.945615, 0.700577, 0.42947, 0.316421, 0.312139, 1.049772, 1.511765, 0.609493, 1.379376, 1.273936, 0.242818, 0.12022, 0.588945, 1.455499, 2.672692, 0.983377, 1.502092, 1.30299, 0.663115, 0.128706, 1.451612, 0.576382, 1.317802, 1.193955, 0.467896, 1.056336, 0.343363, 1.167432, 1.267861, 0.342873, 0.836678, 0.113995, 1.16226, 0.100532, 0.333762, 0.891786, 0.338737, 0.645704, 0.787338, 1.427338, 0.615583, 0.118162, 0.28871, 0.855102, 0.132103, 1.054955, 0.445105, 0.409039, 0.127593, 0.319668, 0.650162, 0.388287, 0.135658, 0.101522, 0.307356, 0.277957, 0.809795, 0.226689, 0.264194, 2.061687, 0.289748, 0.239133, 0.241633, 0.322404, 0.225154, 2.707753, 0.807714, 0.103901, 0.12048, 1.522484, 0.128734, 0.650713, 0.552492, 2.170838, 0.196307, 0.59572, 0.265613, 0.280202, 2.219504, 3.461862, 100.0]]",4,345.2424,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C22H32O3",344.235144884,"FRQMUZJSZHZSGN-UHFFFAOYSA-N","InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3","[H]OC1(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C2([H])C3([H])C([H])([H])C([H])(C4=C([H])C(=O)C([H])([H])C([H])([H])C4(C([H])([H])[H])C3([H])C([H])([H])C([H])([H])C21C([H])([H])[H])C([H])([H])[H]",8348,"ND","GenotypeAN2",770760.665912,198145.828893,3.88986571264,0.00597642685331,"345.2409@5.22",0.0398824959474,345,5.22]
[6.4471512,"('nist', '1132777')",345,1200332.375,3,0.752925636478,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1132777,"19,20-DiHDPA",null,4,345.2424,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C22H34O4",362.24571,"FFXKPSNQCPNORO-MBYQGORISA-N","InChI=1S/C22H34O4/c1-2-20(23)21(24)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(25)26/h3-4,7-10,13-16,20-21,23-24H,2,5-6,11-12,17-19H2,1H3,(H,25,26)/b4-3-,9-7-,10-8-,15-13-,16-14-","CCC(C(CC=CCC=CCC=CCC=CCC=CCCC(=O)O)O)O",8348,"ND","GenotypeAN2",770760.665912,198145.828893,3.88986571264,0.00597642685331,"345.2409@5.22",0.0398824959474,345,5.22]
[6.4471512,"('nist', '1133054')",345,1200332.375,4,0.742356572865,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1133054,"19(20)-EpDPE",null,4,345.2424,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C22H32O3",344.235146,"OSXOPUBJJDUAOJ-MWEXLPNRSA-N","InChI=1S/C22H32O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,13-16,20-21H,2,5-6,11-12,17-19H2,1H3,(H,23,24)/b4-3-,9-7-,10-8-,15-13-,16-14-/t20-,21+/m1/s1","CCC1C(O1)CC=CCC=CCC=CCC=CCC=CCCC(=O)O",8348,"ND","GenotypeAN2",770760.665912,198145.828893,3.88986571264,0.00597642685331,"345.2409@5.22",0.0398824959474,345,5.22]
[6.4471512,"('nist', '1186867')",345,1200332.375,3,0.503423377975,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1186867,"Medroxyprogesterone",null,4,345.2424,"positive","[M+H]+","HCD",27,"Thermo Finnigan Elite Orbitrap",null,"C22H32O3",344.235146,"FRQMUZJSZHZSGN-UHFFFAOYSA-N","InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3","CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C",8348,"ND","GenotypeAN2",770760.665912,198145.828893,3.88986571264,0.00597642685331,"345.2409@5.22",0.0398824959474,345,5.22]
[6.7177324,"('nist', '1136145')",327,3512807.25,3,0.812509543973,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1136145,"(.+/-.)-16-Hydroxy-4Z,7Z,10Z,13Z,17E,19Z-docosahexaenoic acid",null,4,327.2319,"positive","[M+H-H2O]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C22H32O3",344.235146,"CSXQXWHAGLIFIH-VUARBJEWSA-N","InChI=1S/C22H32O3/c1-2-3-4-15-18-21(23)19-16-13-11-9-7-5-6-8-10-12-14-17-20-22(24)25/h3-4,6-9,12-16,18,21,23H,2,5,10-11,17,19-20H2,1H3,(H,24,25)/b4-3-,8-6-,9-7-,14-12-,16-13-,18-15+","CCC=CC=CC(CC=CCC=CCC=CCC=CCCC(=O)O)O",12476,"ND","GenotypeAN2",14036.1412107,4788.86475047,2.93099553695,0.0219931077119,"327.2310@6.72",0.0960954060971,327,6.72]
[6.7177324,"('nist', '1136108')",327,3512807.25,3,0.811284301701,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1136108,"(.+/-.)-14-Hydroxy-4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoic acid",null,4,327.2319,"positive","[M+H-H2O]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C22H32O3",344.235146,"ZNEBXONKCYFJAF-BGKMTWLOSA-N","InChI=1S/C22H32O3/c1-2-3-4-5-12-15-18-21(23)19-16-13-10-8-6-7-9-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+","CCC=CCC=CCC(C=CC=CCC=CCC=CCCC(=O)O)O",9231,"ND","GenotypeAN2",23495.577342,9921.42085911,2.36816658376,0.0497401608091,"327.2306@7.05",0.167269632335,327,7.05]
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[6.7177324,"('nist', '1138457')",327,3512807.25,3,0.73400832629,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1138457,"4,5-Dehydrodocosahexaenoic Acid",null,4,327.2319,"positive","[M+H]+","HCD",26,"Thermo Finnigan Elite Orbitrap",null,"C22H30O2",326.22458,"OXENLKNOBTVOJA-JLNKQSITSA-N","InChI=1S/C22H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-","CCC=CCC=CCC=CCC=CCC=CCC#CCCC(=O)O",12476,"ND","GenotypeAN2",14036.1412107,4788.86475047,2.93099553695,0.0219931077119,"327.2310@6.72",0.0960954060971,327,6.72]
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[6.7177324,"('nist', '1136187')",327,3512807.25,3,0.698091488227,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1136187,"(.+/-.)-17-Hydroxy-4Z,7Z,10Z,13Z,15E,19Z-docosahexaenoic acid",null,4,327.2319,"positive","[M+H-H2O]+","HCD",26,"Thermo Finnigan Elite Orbitrap",null,"C22H32O3",344.235146,"SWTYBBUBEPPYCX-VIIQGJSXSA-N","InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+","CCC=CCC(C=CC=CCC=CCC=CCC=CCCC(=O)O)O",12476,"ND","GenotypeAN2",14036.1412107,4788.86475047,2.93099553695,0.0219931077119,"327.2310@6.72",0.0960954060971,327,6.72]
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[6.7166096,"('nist', '1138457')",327,3642567.5,3,0.653033500212,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1138457,"4,5-Dehydrodocosahexaenoic Acid",null,4,327.2319,"positive","[M+H]+","HCD",26,"Thermo Finnigan Elite Orbitrap",null,"C22H30O2",326.22458,"OXENLKNOBTVOJA-JLNKQSITSA-N","InChI=1S/C22H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-","CCC=CCC=CCC=CCC=CCC=CCC#CCCC(=O)O",12476,"ND","GenotypeAN2",14036.1412107,4788.86475047,2.93099553695,0.0219931077119,"327.2310@6.72",0.0960954060971,327,6.72]
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[134,3.3122372,2201957,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039608001708984, 9687.9365234375), (54.202701568603516, 1559.85791015625), (56.965785980224609, 14122.9013671875), (62.532733917236328, 1581.52294921875), (74.938308715820312, 7822.90771484375), (79.055007934570312, 73906.1640625), (87.517860412597656, 2309.410888671875), (87.748542785644531, 1618.0731201171875), (88.022293090820312, 13589.7900390625), (89.002540588378906, 14296.6728515625), (89.503433227539062, 11058.251953125), (90.001380920410156, 50609.484375), (90.020210266113281, 2084.555908203125), (91.001167297363281, 11609.970703125), (91.023330688476562, 10250.9853515625), (92.948295593261719, 1896.3978271484375), (93.411781311035156, 1793.216552734375), (95.049949645996094, 2822.45068359375), (98.007583618164062, 7094.11181640625), (98.508766174316406, 9458.79296875), (99.006500244140625, 36420.66015625), (100.00632476806641, 8715.8759765625), (100.02813720703125, 1908.896484375), (101.01165008544922, 2340.271484375), (101.50909423828125, 11956.17578125), (102.50909423828125, 4006.5546875), (105.04518890380859, 2057.6396484375), (106.03257751464844, 3263.539794921875), (106.06560516357422, 373305.5), (107.04910278320312, 2128.173095703125), (107.06896209716797, 12784.58203125), (110.51432037353516, 1847.1416015625), (111.51441955566406, 1914.2020263671875), (115.96440887451172, 8402.830078125), (116.05368041992188, 2143.818115234375), (117.95996856689453, 2463.17919921875), (119.95748901367188, 10939.4423828125), (133.97470092773438, 1871.3638916015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_VTFWFHCECSOPSX-PVQJCKRUSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.83233461929e-05,"d":"9.83E-05"},"VTFWFHCECSOPSX-PVQJCKRUSA-N",130576,"CHEBI:59947","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59947","The zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of (S)-2-ureidoglycine.","C3H7N3O3",{"$nulls":3},"InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/t1-/m1/s1","VTFWFHCECSOPSX-PVQJCKRUSA-N",{"$nulls":6},133.048741084,"(S)-2-ureidoglycine zwitterion","InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)","VTFWFHCECSOPSX-UHFFFAOYSA-N","InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/t1-/m1/s1","VTFWFHCECSOPSX-PVQJCKRUSA-N",0,1,0,null,null,"chebi","(S)-2-azaniumyl-2-(carbamoylamino)acetate///(S)-2-ureidoglycine///(S)-ammonio(carbamoylamino)acetate",null,130576,"CHEBI:59947","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59947","The zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of (S)-2-ureidoglycine.","C3H7N3O3",{"$nulls":3},"InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/t1-/m1/s1","VTFWFHCECSOPSX-PVQJCKRUSA-N",{"$nulls":6},133.048741084,"(S)-2-ureidoglycine zwitterion","InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)","VTFWFHCECSOPSX-UHFFFAOYSA-N","InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/t1-/m1/s1","VTFWFHCECSOPSX-PVQJCKRUSA-N",0,1,0,null,null,"chebi","(S)-2-azaniumyl-2-(carbamoylamino)acetate///(S)-2-ureidoglycine///(S)-ammonio(carbamoylamino)acetate",null,2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
[134,3.3122372,2201957,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039608001708984, 9687.9365234375), (54.202701568603516, 1559.85791015625), (56.965785980224609, 14122.9013671875), (62.532733917236328, 1581.52294921875), (74.938308715820312, 7822.90771484375), (79.055007934570312, 73906.1640625), (87.517860412597656, 2309.410888671875), (87.748542785644531, 1618.0731201171875), (88.022293090820312, 13589.7900390625), (89.002540588378906, 14296.6728515625), (89.503433227539062, 11058.251953125), (90.001380920410156, 50609.484375), (90.020210266113281, 2084.555908203125), (91.001167297363281, 11609.970703125), (91.023330688476562, 10250.9853515625), (92.948295593261719, 1896.3978271484375), (93.411781311035156, 1793.216552734375), (95.049949645996094, 2822.45068359375), (98.007583618164062, 7094.11181640625), (98.508766174316406, 9458.79296875), (99.006500244140625, 36420.66015625), (100.00632476806641, 8715.8759765625), (100.02813720703125, 1908.896484375), (101.01165008544922, 2340.271484375), (101.50909423828125, 11956.17578125), (102.50909423828125, 4006.5546875), (105.04518890380859, 2057.6396484375), (106.03257751464844, 3263.539794921875), (106.06560516357422, 373305.5), (107.04910278320312, 2128.173095703125), (107.06896209716797, 12784.58203125), (110.51432037353516, 1847.1416015625), (111.51441955566406, 1914.2020263671875), (115.96440887451172, 8402.830078125), (116.05368041992188, 2143.818115234375), (117.95996856689453, 2463.17919921875), (119.95748901367188, 10939.4423828125), (133.97470092773438, 1871.3638916015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_VTFWFHCECSOPSX-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.83233461929e-05,"d":"9.83E-05"},"VTFWFHCECSOPSX-UHFFFAOYSA-N",130541,"CHEBI:16282///CHEBI:57714","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16282///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57714","Allantoic acid in which one of the aminocarbonyl groups is replaced by hydrogen.///The zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 2-ureidoglycine.","C3H7N3O3",{"$nulls":3},"InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)","VTFWFHCECSOPSX-UHFFFAOYSA-N",{"$nulls":6},133.048741084,"(+-)-2-ureidoglycine","InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)","VTFWFHCECSOPSX-UHFFFAOYSA-N","InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)","VTFWFHCECSOPSX-UHFFFAOYSA-N",0,1,0,439649,"http://pubchem.ncbi.nlm.nih.gov/compound/439649","chebi","(+-)-2-ureidoglycine///2-(carbamoylamino)glycine///amino(carbamoylamino)acetic acid///(+-)-2-(carbamoylamino)glycine///ureidoglycine///(+-)-amino(carbamoylamino)acetic acid///2-ureidoglycine///AC1L97RE///CHEBI:16282///2-amino-2-(carbamoylamino)acetic acid",null,130541,"CHEBI:16282///CHEBI:57714","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16282///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57714","Allantoic acid in which one of the aminocarbonyl groups is replaced by hydrogen.///The zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 2-ureidoglycine.","C3H7N3O3",{"$nulls":3},"InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)","VTFWFHCECSOPSX-UHFFFAOYSA-N",{"$nulls":6},133.048741084,"(+-)-2-ureidoglycine","InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)","VTFWFHCECSOPSX-UHFFFAOYSA-N","InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)","VTFWFHCECSOPSX-UHFFFAOYSA-N",0,1,0,439649,"http://pubchem.ncbi.nlm.nih.gov/compound/439649","chebi","(+-)-2-ureidoglycine///2-(carbamoylamino)glycine///amino(carbamoylamino)acetic acid///(+-)-2-(carbamoylamino)glycine///ureidoglycine///(+-)-amino(carbamoylamino)acetic acid///2-ureidoglycine///AC1L97RE///CHEBI:16282///2-amino-2-(carbamoylamino)acetic acid",null,2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
[134,3.3122372,2201957,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039608001708984, 9687.9365234375), (54.202701568603516, 1559.85791015625), (56.965785980224609, 14122.9013671875), (62.532733917236328, 1581.52294921875), (74.938308715820312, 7822.90771484375), (79.055007934570312, 73906.1640625), (87.517860412597656, 2309.410888671875), (87.748542785644531, 1618.0731201171875), (88.022293090820312, 13589.7900390625), (89.002540588378906, 14296.6728515625), (89.503433227539062, 11058.251953125), (90.001380920410156, 50609.484375), (90.020210266113281, 2084.555908203125), (91.001167297363281, 11609.970703125), (91.023330688476562, 10250.9853515625), (92.948295593261719, 1896.3978271484375), (93.411781311035156, 1793.216552734375), (95.049949645996094, 2822.45068359375), (98.007583618164062, 7094.11181640625), (98.508766174316406, 9458.79296875), (99.006500244140625, 36420.66015625), (100.00632476806641, 8715.8759765625), (100.02813720703125, 1908.896484375), (101.01165008544922, 2340.271484375), (101.50909423828125, 11956.17578125), (102.50909423828125, 4006.5546875), (105.04518890380859, 2057.6396484375), (106.03257751464844, 3263.539794921875), (106.06560516357422, 373305.5), (107.04910278320312, 2128.173095703125), (107.06896209716797, 12784.58203125), (110.51432037353516, 1847.1416015625), (111.51441955566406, 1914.2020263671875), (115.96440887451172, 8402.830078125), (116.05368041992188, 2143.818115234375), (117.95996856689453, 2463.17919921875), (119.95748901367188, 10939.4423828125), (133.97470092773438, 1871.3638916015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VTFWFHCECSOPSX-SFOWXEAESA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.83233461929e-05,"d":"9.83E-05"},"VTFWFHCECSOPSX-SFOWXEAESA-N",130584,"CHEBI:59945","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59945","The (2S)-enantiomer of 2-ureidoglycine.","C3H7N3O3",{"$nulls":3},"InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/t1-/m0/s1","VTFWFHCECSOPSX-SFOWXEAESA-N",null,"C02091","http://www.genome.jp/dbget-bin/www_bget?C02091",null,null,"CPD0-2298",133.048741084,"(2S)-ureidoglycine","InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)","VTFWFHCECSOPSX-UHFFFAOYSA-N","InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/t1-/m0/s1","VTFWFHCECSOPSX-SFOWXEAESA-N",0,1,0,45479615,"http://pubchem.ncbi.nlm.nih.gov/compound/45479615","chebi///metacyc","(2S)-ureidoglycine///(2S)-(carbamoylamino)glycine///(2S)-amino(carbamoylamino)acetic acid///(2S)-amino(carbamoylamino)ethanoic acid///(S)-Ureidoglycine///CHEBI:59945///C02091",null,130584,"CHEBI:59945","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59945","The (2S)-enantiomer of 2-ureidoglycine.","C3H7N3O3",{"$nulls":3},"InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/t1-/m0/s1","VTFWFHCECSOPSX-SFOWXEAESA-N",null,"C02091","http://www.genome.jp/dbget-bin/www_bget?C02091",null,null,"CPD0-2298",133.048741084,"(2S)-ureidoglycine","InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)","VTFWFHCECSOPSX-UHFFFAOYSA-N","InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/t1-/m0/s1","VTFWFHCECSOPSX-SFOWXEAESA-N",0,1,0,45479615,"http://pubchem.ncbi.nlm.nih.gov/compound/45479615","chebi///metacyc","(2S)-ureidoglycine///(2S)-(carbamoylamino)glycine///(2S)-amino(carbamoylamino)acetic acid///(2S)-amino(carbamoylamino)ethanoic acid///(S)-Ureidoglycine///CHEBI:59945///C02091",null,2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
[134,3.3122372,2201957,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039608001708984, 9687.9365234375), (54.202701568603516, 1559.85791015625), (56.965785980224609, 14122.9013671875), (62.532733917236328, 1581.52294921875), (74.938308715820312, 7822.90771484375), (79.055007934570312, 73906.1640625), (87.517860412597656, 2309.410888671875), (87.748542785644531, 1618.0731201171875), (88.022293090820312, 13589.7900390625), (89.002540588378906, 14296.6728515625), (89.503433227539062, 11058.251953125), (90.001380920410156, 50609.484375), (90.020210266113281, 2084.555908203125), (91.001167297363281, 11609.970703125), (91.023330688476562, 10250.9853515625), (92.948295593261719, 1896.3978271484375), (93.411781311035156, 1793.216552734375), (95.049949645996094, 2822.45068359375), (98.007583618164062, 7094.11181640625), (98.508766174316406, 9458.79296875), (99.006500244140625, 36420.66015625), (100.00632476806641, 8715.8759765625), (100.02813720703125, 1908.896484375), (101.01165008544922, 2340.271484375), (101.50909423828125, 11956.17578125), (102.50909423828125, 4006.5546875), (105.04518890380859, 2057.6396484375), (106.03257751464844, 3263.539794921875), (106.06560516357422, 373305.5), (107.04910278320312, 2128.173095703125), (107.06896209716797, 12784.58203125), (110.51432037353516, 1847.1416015625), (111.51441955566406, 1914.2020263671875), (115.96440887451172, 8402.830078125), (116.05368041992188, 2143.818115234375), (117.95996856689453, 2463.17919921875), (119.95748901367188, 10939.4423828125), (133.97470092773438, 1871.3638916015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_MGYGFNQQGAQEON-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0502408190505,"MGYGFNQQGAQEON-UHFFFAOYSA-N",74047,"CHEBI:53732","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:53732","An isocyanate comprising a benzene core with isocyanato and methyl substituents para to each other.","C8H7NO",{"$nulls":3},"InChI=1S/C8H7NO/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3","MGYGFNQQGAQEON-UHFFFAOYSA-N",{"$nulls":6},133.052763844,"p-Tolyl isocyanate","InChI=1S/C8H7NO/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3","MGYGFNQQGAQEON-UHFFFAOYSA-N","InChI=1S/C8H7NO/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3","MGYGFNQQGAQEON-UHFFFAOYSA-N",0,1,0,69325,"http://pubchem.ncbi.nlm.nih.gov/compound/69325","chebi","p-Tolyl isocyanate///4-Tolyl isocyanate///4-Methylphenyl isocyanate///622-58-2///1-Isocyanato-4-methylbenzene///p-Isocyanatotoluene///4-Isocyanatotoluene///p-Methylphenyl isocyanate///p-Toluene isocyanate///p-tolylisocyanate///Benzene, 1-isocyanato-4-methyl-///p-tolylmonoisocyanate///p-TMI///Isocyanic Acid p-Tolyl Ester///1-isocyanato-4-methyl-benzene///4-Tol-NCO///para-tolyl monoisocyanate///4-Tolylisocyanate///Isocyanic acid, p-tolyl ester///4-methylphenylisocyanate///374675-64-6///CHEBI:53732///MGYGFNQQGAQEON-UHFFFAOYSA-N///EINECS 210-743-4///SBB061737///4-methylbenzenisocyanate///AI3-28256///Isocyanic acid, p-tolyl ester (7CI,8CI)///PTI///para-tolyl isocyanate///p-Tolyl isocyanat///p-tolyl-isocyanate///para-tolylisocyanate///p-methylphenylisocyanate///ACMC-1BBAP///paramethylphenylisocyanate///4-Methylphenylsisocyanate///AC1Q6BMC///4-methyl phenyl isocyanate///4-methyl-phenyl-isocyanate///Epitope ID:116221///AC1L2BM2///AC1Q2KJ5///SCHEMBL93286///4'-Methyl-2-cyano-biphenyl///4-Isocyanato-1-methylbenzene///143634_ALDRICH///Benzene,1-isocyanato-4-methyl-///CTK3I9931///4-Methylphenyl diiodomethylsulfone",null,74047,"CHEBI:53732","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:53732","An isocyanate comprising a benzene core with isocyanato and methyl substituents para to each other.","C8H7NO",{"$nulls":3},"InChI=1S/C8H7NO/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3","MGYGFNQQGAQEON-UHFFFAOYSA-N",{"$nulls":6},133.052763844,"p-Tolyl isocyanate","InChI=1S/C8H7NO/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3","MGYGFNQQGAQEON-UHFFFAOYSA-N","InChI=1S/C8H7NO/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3","MGYGFNQQGAQEON-UHFFFAOYSA-N",0,1,0,69325,"http://pubchem.ncbi.nlm.nih.gov/compound/69325","chebi","p-Tolyl isocyanate///4-Tolyl isocyanate///4-Methylphenyl isocyanate///622-58-2///1-Isocyanato-4-methylbenzene///p-Isocyanatotoluene///4-Isocyanatotoluene///p-Methylphenyl isocyanate///p-Toluene isocyanate///p-tolylisocyanate///Benzene, 1-isocyanato-4-methyl-///p-tolylmonoisocyanate///p-TMI///Isocyanic Acid p-Tolyl Ester///1-isocyanato-4-methyl-benzene///4-Tol-NCO///para-tolyl monoisocyanate///4-Tolylisocyanate///Isocyanic acid, p-tolyl ester///4-methylphenylisocyanate///374675-64-6///CHEBI:53732///MGYGFNQQGAQEON-UHFFFAOYSA-N///EINECS 210-743-4///SBB061737///4-methylbenzenisocyanate///AI3-28256///Isocyanic acid, p-tolyl ester (7CI,8CI)///PTI///para-tolyl isocyanate///p-Tolyl isocyanat///p-tolyl-isocyanate///para-tolylisocyanate///p-methylphenylisocyanate///ACMC-1BBAP///paramethylphenylisocyanate///4-Methylphenylsisocyanate///AC1Q6BMC///4-methyl phenyl isocyanate///4-methyl-phenyl-isocyanate///Epitope ID:116221///AC1L2BM2///AC1Q2KJ5///SCHEMBL93286///4'-Methyl-2-cyano-biphenyl///4-Isocyanato-1-methylbenzene///143634_ALDRICH///Benzene,1-isocyanato-4-methyl-///CTK3I9931///4-Methylphenyl diiodomethylsulfone",null,2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
[134,3.3122372,2201957,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039608001708984, 9687.9365234375), (54.202701568603516, 1559.85791015625), (56.965785980224609, 14122.9013671875), (62.532733917236328, 1581.52294921875), (74.938308715820312, 7822.90771484375), (79.055007934570312, 73906.1640625), (87.517860412597656, 2309.410888671875), (87.748542785644531, 1618.0731201171875), (88.022293090820312, 13589.7900390625), (89.002540588378906, 14296.6728515625), (89.503433227539062, 11058.251953125), (90.001380920410156, 50609.484375), (90.020210266113281, 2084.555908203125), (91.001167297363281, 11609.970703125), (91.023330688476562, 10250.9853515625), (92.948295593261719, 1896.3978271484375), (93.411781311035156, 1793.216552734375), (95.049949645996094, 2822.45068359375), (98.007583618164062, 7094.11181640625), (98.508766174316406, 9458.79296875), (99.006500244140625, 36420.66015625), (100.00632476806641, 8715.8759765625), (100.02813720703125, 1908.896484375), (101.01165008544922, 2340.271484375), (101.50909423828125, 11956.17578125), (102.50909423828125, 4006.5546875), (105.04518890380859, 2057.6396484375), (106.03257751464844, 3263.539794921875), (106.06560516357422, 373305.5), (107.04910278320312, 2128.173095703125), (107.06896209716797, 12784.58203125), (110.51432037353516, 1847.1416015625), (111.51441955566406, 1914.2020263671875), (115.96440887451172, 8402.830078125), (116.05368041992188, 2143.818115234375), (117.95996856689453, 2463.17919921875), (119.95748901367188, 10939.4423828125), (133.97470092773438, 1871.3638916015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KEFOHTQURAOQPL-IHWYPQMZSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0108544154843,"KEFOHTQURAOQPL-IHWYPQMZSA-N",198456,null,null,"No description","C8H7NO",{"$nulls":3},"InChI=1S/C8H7NO/c1-2-3-4-5-6-7-8(9)10/h2-3H,1H3,(H2,9,10)/b3-2-","KEFOHTQURAOQPL-IHWYPQMZSA-N",{"$nulls":6},133.052763844,"Untitled","InChI=1S/C8H7NO/c1-2-3-4-5-6-7-8(9)10/h2-3H,1H3,(H2,9,10)","KEFOHTQURAOQPL-UHFFFAOYSA-N","InChI=1S/C8H7NO/c1-2-3-4-5-6-7-8(9)10/h2-3H,1H3,(H2,9,10)/b3-2-","KEFOHTQURAOQPL-IHWYPQMZSA-N",0,0,0,{"$nulls":5},198456,null,null,"No description","C8H7NO",{"$nulls":3},"InChI=1S/C8H7NO/c1-2-3-4-5-6-7-8(9)10/h2-3H,1H3,(H2,9,10)/b3-2-","KEFOHTQURAOQPL-IHWYPQMZSA-N",{"$nulls":6},133.052763844,"Untitled","InChI=1S/C8H7NO/c1-2-3-4-5-6-7-8(9)10/h2-3H,1H3,(H2,9,10)","KEFOHTQURAOQPL-UHFFFAOYSA-N","InChI=1S/C8H7NO/c1-2-3-4-5-6-7-8(9)10/h2-3H,1H3,(H2,9,10)/b3-2-","KEFOHTQURAOQPL-IHWYPQMZSA-N",0,0,0,{"$nulls":5},2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
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group.","C8H7NO",{"$nulls":3},"InChI=1S/C8H7NO/c10-8-7-4-2-1-3-6(7)5-9-8/h1-4H,5H2,(H,9,10)","PXZQEOJJUGGUIB-UHFFFAOYSA-N",{"$nulls":6},133.052763844,"isoindolin-1-one","InChI=1S/C8H7NO/c10-8-7-4-2-1-3-6(7)5-9-8/h1-4H,5H2,(H,9,10)","PXZQEOJJUGGUIB-UHFFFAOYSA-N","InChI=1S/C8H7NO/c10-8-7-4-2-1-3-6(7)5-9-8/h1-4H,5H2,(H,9,10)","PXZQEOJJUGGUIB-UHFFFAOYSA-N",0,1,0,10199,"http://pubchem.ncbi.nlm.nih.gov/compound/10199","chebi","isoindolin-1-one///480-91-1///2,3-DIHYDRO-1H-ISOINDOL-1-ONE///1-Isoindolinone///1-oxo-isoindoline///2,3-Dihydro-isoindol-1-one///dihydro-isoindol-1-one///1H-Isoindol-1-one,2,3-dihydro-///2,3-dihydroisoindol-1-one///CHEBI:74235///PXZQEOJJUGGUIB-UHFFFAOYSA-N///2,3-dihydro-3-oxo-1H-isoindole///1H-Isoindol-1-one, 2,3-dihydro-///isoindolinone///1-oxoisoindoline///NSC3689///isoindoline-1-one///1-Isoindolinone 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[134,3.3122372,2201957,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039608001708984, 9687.9365234375), (54.202701568603516, 1559.85791015625), (56.965785980224609, 14122.9013671875), (62.532733917236328, 1581.52294921875), (74.938308715820312, 7822.90771484375), (79.055007934570312, 73906.1640625), (87.517860412597656, 2309.410888671875), (87.748542785644531, 1618.0731201171875), (88.022293090820312, 13589.7900390625), (89.002540588378906, 14296.6728515625), (89.503433227539062, 11058.251953125), (90.001380920410156, 50609.484375), (90.020210266113281, 2084.555908203125), (91.001167297363281, 11609.970703125), (91.023330688476562, 10250.9853515625), (92.948295593261719, 1896.3978271484375), (93.411781311035156, 1793.216552734375), (95.049949645996094, 2822.45068359375), (98.007583618164062, 7094.11181640625), (98.508766174316406, 9458.79296875), (99.006500244140625, 36420.66015625), (100.00632476806641, 8715.8759765625), (100.02813720703125, 1908.896484375), (101.01165008544922, 2340.271484375), (101.50909423828125, 11956.17578125), (102.50909423828125, 4006.5546875), (105.04518890380859, 2057.6396484375), (106.03257751464844, 3263.539794921875), (106.06560516357422, 373305.5), (107.04910278320312, 2128.173095703125), (107.06896209716797, 12784.58203125), (110.51432037353516, 1847.1416015625), (111.51441955566406, 1914.2020263671875), (115.96440887451172, 8402.830078125), (116.05368041992188, 2143.818115234375), (117.95996856689453, 2463.17919921875), (119.95748901367188, 10939.4423828125), (133.97470092773438, 1871.3638916015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NNICRUQPODTGRU-MRVPVSSYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00970898941793,"NNICRUQPODTGRU-MRVPVSSYSA-N",82201,"CHEBI:36941","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36941",null,"C8H7NO",{"$nulls":3},"InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m1/s1","NNICRUQPODTGRU-MRVPVSSYSA-N",null,"C02615","http://www.genome.jp/dbget-bin/www_bget?C02615",null,null,"CPD-12701",133.052763844,"(S)-Mandelonitrile","InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H","NNICRUQPODTGRU-UHFFFAOYSA-N","InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m1/s1","NNICRUQPODTGRU-MRVPVSSYSA-N",0,1,0,439767,"http://pubchem.ncbi.nlm.nih.gov/compound/439767","chebi///metacyc","(S)-Mandelonitrile///(S)-2-Hydroxy-2-phenylacetonitrile///28549-12-4///UNII-2K9VO6WZ5K///2K9VO6WZ5K///(S)-Benzaldehyde cyanohydrin///(S)-MANDELIC ACID NITRILE///(2S)-2-hydroxy-2-phenylacetonitrile///(S)-HYDROXY(PHENYL)ACETONITRILE///MNN///(-)-mandelonitrile///Mandelonitrile, (-)-///(S)-(-)-mandelonitrile///(S)-(+)-Mandelonitrile///SCHEMBL1820543///CHEBI:36941///CTK8C1064///AC1L9802///ZINC8100869///ANW-65815///(2R)-2-hydroxy-2-phenylacetonitrile///AKOS006278409///DB04737///(2S)-2-oxidanyl-2-phenyl-ethanenitrile///AK-87531///OR177945///TS-01716///(S)-(-)-2-Hydroxy-2-phenylacetonitrile///KB-211207///TC-154560///Benzeneacetonitrile, alpha-hydroxy-, (alphaS)-///C02615///A829461///I14-40822",null,82201,"CHEBI:36941","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36941",null,"C8H7NO",{"$nulls":3},"InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m1/s1","NNICRUQPODTGRU-MRVPVSSYSA-N",null,"C02615","http://www.genome.jp/dbget-bin/www_bget?C02615",null,null,"CPD-12701",133.052763844,"(S)-Mandelonitrile","InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H","NNICRUQPODTGRU-UHFFFAOYSA-N","InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m1/s1","NNICRUQPODTGRU-MRVPVSSYSA-N",0,1,0,439767,"http://pubchem.ncbi.nlm.nih.gov/compound/439767","chebi///metacyc","(S)-Mandelonitrile///(S)-2-Hydroxy-2-phenylacetonitrile///28549-12-4///UNII-2K9VO6WZ5K///2K9VO6WZ5K///(S)-Benzaldehyde cyanohydrin///(S)-MANDELIC ACID NITRILE///(2S)-2-hydroxy-2-phenylacetonitrile///(S)-HYDROXY(PHENYL)ACETONITRILE///MNN///(-)-mandelonitrile///Mandelonitrile, (-)-///(S)-(-)-mandelonitrile///(S)-(+)-Mandelonitrile///SCHEMBL1820543///CHEBI:36941///CTK8C1064///AC1L9802///ZINC8100869///ANW-65815///(2R)-2-hydroxy-2-phenylacetonitrile///AKOS006278409///DB04737///(2S)-2-oxidanyl-2-phenyl-ethanenitrile///AK-87531///OR177945///TS-01716///(S)-(-)-2-Hydroxy-2-phenylacetonitrile///KB-211207///TC-154560///Benzeneacetonitrile, alpha-hydroxy-, (alphaS)-///C02615///A829461///I14-40822",null,2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
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10939.4423828125), (133.97470092773438, 1871.3638916015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AYKYOOPFBCOXSL-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00633088417956,"AYKYOOPFBCOXSL-UHFFFAOYSA-N",6736,"CHEBI:16667","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16667","A hydroxynitrile that is phenylacetonitrile substituted by a hydroxy group at position 4.","C8H7NO","HMDB29757","http://www.hmdb.ca/metabolites/HMDB29757",null,"InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2","AYKYOOPFBCOXSL-UHFFFAOYSA-N",null,"C03766","http://www.genome.jp/dbget-bin/www_bget?C03766",null,null,"CPD-1074",133.052763844,"4-Hydroxybenzyl cyanide","InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2","AYKYOOPFBCOXSL-UHFFFAOYSA-N","InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2","AYKYOOPFBCOXSL-UHFFFAOYSA-N",0,1,0,26548,"http://pubchem.ncbi.nlm.nih.gov/compound/26548","chebi///metacyc///hmdb","4-Hydroxybenzyl cyanide///4-Hydroxyphenylacetonitrile///14191-95-8///2-(4-hydroxyphenyl)acetonitrile///(4-Hydroxyphenyl)acetonitrile///p-Hydroxybenzyl cyanide///4-HYDROXYBENZYLCYANIDE///p-Hydroxyphenylacetonitrile///4-Hydroxybenzeneacetonitrile///Benzeneacetonitrile, 4-hydroxy-///Acetonitrile, (p-hydroxyphenyl)-///4-Hydroxy benzyl cyanide///PHBC///p-hydroxybenzylcyanide///4-Hydroxyphenylacetic acid nitrile///C8H7NO///2-(4-hydroxyphenyl)ethanenitrile///AYKYOOPFBCOXSL-UHFFFAOYSA-N///EINECS 238-046-0///NSC 76080///SBB063205///Benzeneacetonitrile, 4-hydroxy- (9CI)///BRN 1934470///ACETIC ACID,(4-HYDROXYPHENYL),NITRILE   4-HYDROXY-BENZYLCYANIDE///alpha-cyano-p-cresol///4-(Cyanomethyl)phenol///PubChem18614///para-hydroxybenzylcyanide///para-hydroxybenzyl cyanide///bmse000441///4-hydroxyphenyl acetonitrile///AC1L1BD9///AC1Q78TT///ACMC-1C50H///p-hydroxy phenyl acetonitrile///H21101_ALDRICH///KSC497C6L///SCHEMBL448467///UNII-18Q5J224RM///4-(hydroxy)phenyl acetonitrile///Acetonitrile, 4-hydroxyphenyl-///Jsp002467///(4-hydroxy-phenyl)-acetonitrile///54874_FLUKA///CHEBI:16667///CTK3J7165///18Q5J224RM///HMS1786P20///ZINC164447///ACT01157///EBD40033///NSC76080///STR01465///ANW-20657///CH0054///MFCD00002383///NSC-76080///WTI-10268///ZINC00164447///AKOS000121408///MCULE-9563794157///PS-4572///RP20056///RP20060///TRA0005463///AC-10551///AJ-16159///AK-33252///BR-33252///CJ-02136///KB-39159///LS-13277///OR012438///OR187793///TL806377///ZB008146///AB0011054///DB-028916///ST2416118///TC-030996///FT-0618736///FT-0618737///ST51045377///C-4784///C03766///4-10-00-00554 (Beilstein Handbook Reference)///AE-562/40164564///3B4-1136///I01-0850///T5370791///W-108181///7898C7A4-5D46-437F-8474-B1E83F66AFE5///InChI=1/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H///3AQ",null,6736,"CHEBI:16667","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16667","A hydroxynitrile that is phenylacetonitrile substituted by a hydroxy group at position 4.","C8H7NO","HMDB29757","http://www.hmdb.ca/metabolites/HMDB29757",null,"InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2","AYKYOOPFBCOXSL-UHFFFAOYSA-N",null,"C03766","http://www.genome.jp/dbget-bin/www_bget?C03766",null,null,"CPD-1074",133.052763844,"4-Hydroxybenzyl cyanide","InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2","AYKYOOPFBCOXSL-UHFFFAOYSA-N","InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2","AYKYOOPFBCOXSL-UHFFFAOYSA-N",0,1,0,26548,"http://pubchem.ncbi.nlm.nih.gov/compound/26548","chebi///metacyc///hmdb","4-Hydroxybenzyl cyanide///4-Hydroxyphenylacetonitrile///14191-95-8///2-(4-hydroxyphenyl)acetonitrile///(4-Hydroxyphenyl)acetonitrile///p-Hydroxybenzyl cyanide///4-HYDROXYBENZYLCYANIDE///p-Hydroxyphenylacetonitrile///4-Hydroxybenzeneacetonitrile///Benzeneacetonitrile, 4-hydroxy-///Acetonitrile, (p-hydroxyphenyl)-///4-Hydroxy benzyl cyanide///PHBC///p-hydroxybenzylcyanide///4-Hydroxyphenylacetic acid nitrile///C8H7NO///2-(4-hydroxyphenyl)ethanenitrile///AYKYOOPFBCOXSL-UHFFFAOYSA-N///EINECS 238-046-0///NSC 76080///SBB063205///Benzeneacetonitrile, 4-hydroxy- (9CI)///BRN 1934470///ACETIC ACID,(4-HYDROXYPHENYL),NITRILE   4-HYDROXY-BENZYLCYANIDE///alpha-cyano-p-cresol///4-(Cyanomethyl)phenol///PubChem18614///para-hydroxybenzylcyanide///para-hydroxybenzyl cyanide///bmse000441///4-hydroxyphenyl acetonitrile///AC1L1BD9///AC1Q78TT///ACMC-1C50H///p-hydroxy phenyl acetonitrile///H21101_ALDRICH///KSC497C6L///SCHEMBL448467///UNII-18Q5J224RM///4-(hydroxy)phenyl acetonitrile///Acetonitrile, 4-hydroxyphenyl-///Jsp002467///(4-hydroxy-phenyl)-acetonitrile///54874_FLUKA///CHEBI:16667///CTK3J7165///18Q5J224RM///HMS1786P20///ZINC164447///ACT01157///EBD40033///NSC76080///STR01465///ANW-20657///CH0054///MFCD00002383///NSC-76080///WTI-10268///ZINC00164447///AKOS000121408///MCULE-9563794157///PS-4572///RP20056///RP20060///TRA0005463///AC-10551///AJ-16159///AK-33252///BR-33252///CJ-02136///KB-39159///LS-13277///OR012438///OR187793///TL806377///ZB008146///AB0011054///DB-028916///ST2416118///TC-030996///FT-0618736///FT-0618737///ST51045377///C-4784///C03766///4-10-00-00554 (Beilstein Handbook Reference)///AE-562/40164564///3B4-1136///I01-0850///T5370791///W-108181///7898C7A4-5D46-437F-8474-B1E83F66AFE5///InChI=1/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H///3AQ",null,2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
[134,3.3122372,2201957,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039608001708984, 9687.9365234375), (54.202701568603516, 1559.85791015625), (56.965785980224609, 14122.9013671875), (62.532733917236328, 1581.52294921875), (74.938308715820312, 7822.90771484375), (79.055007934570312, 73906.1640625), (87.517860412597656, 2309.410888671875), (87.748542785644531, 1618.0731201171875), (88.022293090820312, 13589.7900390625), (89.002540588378906, 14296.6728515625), (89.503433227539062, 11058.251953125), (90.001380920410156, 50609.484375), (90.020210266113281, 2084.555908203125), (91.001167297363281, 11609.970703125), (91.023330688476562, 10250.9853515625), (92.948295593261719, 1896.3978271484375), (93.411781311035156, 1793.216552734375), (95.049949645996094, 2822.45068359375), (98.007583618164062, 7094.11181640625), (98.508766174316406, 9458.79296875), (99.006500244140625, 36420.66015625), (100.00632476806641, 8715.8759765625), (100.02813720703125, 1908.896484375), (101.01165008544922, 2340.271484375), (101.50909423828125, 11956.17578125), (102.50909423828125, 4006.5546875), (105.04518890380859, 2057.6396484375), (106.03257751464844, 3263.539794921875), (106.06560516357422, 373305.5), (107.04910278320312, 2128.173095703125), (107.06896209716797, 12784.58203125), (110.51432037353516, 1847.1416015625), (111.51441955566406, 1914.2020263671875), (115.96440887451172, 8402.830078125), (116.05368041992188, 2143.818115234375), (117.95996856689453, 2463.17919921875), (119.95748901367188, 10939.4423828125), (133.97470092773438, 1871.3638916015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_DQSHFKPKFISSNM-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000633248659161,"DQSHFKPKFISSNM-UHFFFAOYSA-N",24352,"CHEBI:51603","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51603","A member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole substituted by a methyl group at position 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2.","C8H7NO","HMDB32390","http://www.hmdb.ca/metabolites/HMDB32390",null,"InChI=1S/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3","DQSHFKPKFISSNM-UHFFFAOYSA-N",{"$nulls":6},133.052763844,"2-Methylbenzoxazole","InChI=1S/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3","DQSHFKPKFISSNM-UHFFFAOYSA-N","InChI=1S/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3","DQSHFKPKFISSNM-UHFFFAOYSA-N",0,1,0,7225,"http://pubchem.ncbi.nlm.nih.gov/compound/7225","chebi///hmdb","2-Methylbenzoxazole///95-21-6///2-Methylbenzo[d]oxazole///2-Methyl-1,3-benzoxazole///2-Methylbenzoxazol///BENZOXAZOLE, 2-METHYL-///2-methyl-benzoxazole///USAF EK-982///Benzoxazole, methyl-///2-methyl-benzooxazole///2-Methyl-4,5-benzoxazole///2-Methylbenzoxazol [Czech]///UNII-Z0P021V3TI///Z0P021V3TI///DQSHFKPKFISSNM-UHFFFAOYSA-N///NSC 3824///EINECS 202-399-9///ST50982766///PubChem8631///AC1L1OAD///ACMC-209ry1///KSC457Q9L///2-Methyl-4,5-benzo-oxazole///SCHEMBL129661///2-Methyl-1,3-benzoxazole #///108936_ALDRICH///SCHEMBL11209434///65880_FLUKA///CHEBI:51603///CTK3F7895///WLN: T56 BN DOJ C1///NSC3824///ZINC388067///EBD26873///NSC-3824///ANW-40487///MFCD00005771///ZINC00388067///AKOS000120967///MCULE-7268173542///RP20048///AC-19517///AJ-20413///AK161761///AN-24308///HE000585///HE419141///K727///LS-42204///ZB011262///DB-057567///KB-173774///TR-033281///FT-0613012///M0557///ST24040889///W-100171///InChI=1/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H///92609-49-9",null,2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
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(90.001380920410156, 50609.484375), (90.020210266113281, 2084.555908203125), (91.001167297363281, 11609.970703125), (91.023330688476562, 10250.9853515625), (92.948295593261719, 1896.3978271484375), (93.411781311035156, 1793.216552734375), (95.049949645996094, 2822.45068359375), (98.007583618164062, 7094.11181640625), (98.508766174316406, 9458.79296875), (99.006500244140625, 36420.66015625), (100.00632476806641, 8715.8759765625), (100.02813720703125, 1908.896484375), (101.01165008544922, 2340.271484375), (101.50909423828125, 11956.17578125), (102.50909423828125, 4006.5546875), (105.04518890380859, 2057.6396484375), (106.03257751464844, 3263.539794921875), (106.06560516357422, 373305.5), (107.04910278320312, 2128.173095703125), (107.06896209716797, 12784.58203125), (110.51432037353516, 1847.1416015625), (111.51441955566406, 1914.2020263671875), (115.96440887451172, 8402.830078125), (116.05368041992188, 2143.818115234375), (117.95996856689453, 2463.17919921875), (119.95748901367188, 10939.4423828125), (133.97470092773438, 1871.3638916015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_NLMQHXUGJIAKTH-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00485907070861,"NLMQHXUGJIAKTH-UHFFFAOYSA-N",81777,"CHEBI:24702","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:24702","A member of the class of  hydroxyindoles that is 1H-indole substituted by a hydroxy group at position 4.","C8H7NO",{"$nulls":3},"InChI=1S/C8H7NO/c10-8-3-1-2-7-6(8)4-5-9-7/h1-5,9-10H","NLMQHXUGJIAKTH-UHFFFAOYSA-N",null,"C02040","http://www.genome.jp/dbget-bin/www_bget?C02040",{"$nulls":3},133.052763844,"4-Hydroxyindole","InChI=1S/C8H7NO/c10-8-3-1-2-7-6(8)4-5-9-7/h1-5,9-10H","NLMQHXUGJIAKTH-UHFFFAOYSA-N","InChI=1S/C8H7NO/c10-8-3-1-2-7-6(8)4-5-9-7/h1-5,9-10H","NLMQHXUGJIAKTH-UHFFFAOYSA-N",0,1,0,75421,"http://pubchem.ncbi.nlm.nih.gov/compound/75421","chebi","4-Hydroxyindole///1H-Indol-4-ol///2380-94-1///4-Indolol///Indol-4-ol///Hydroxyindole///4-hydroxy-1h-indole///1h-indole-4-ol///4-hydroxy indole///UNII-1W4VD9085V///CHEBI:24702///NLMQHXUGJIAKTH-UHFFFAOYSA-N///1W4VD9085V///MFCD00005667///hydroxyindoles///4-hydroxy-indole///PubChem7262///4-hydroxyindole, 18///4- 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4.","C8H7NO",{"$nulls":3},"InChI=1S/C8H7NO/c10-8-3-1-2-7-6(8)4-5-9-7/h1-5,9-10H","NLMQHXUGJIAKTH-UHFFFAOYSA-N",null,"C02040","http://www.genome.jp/dbget-bin/www_bget?C02040",{"$nulls":3},133.052763844,"4-Hydroxyindole","InChI=1S/C8H7NO/c10-8-3-1-2-7-6(8)4-5-9-7/h1-5,9-10H","NLMQHXUGJIAKTH-UHFFFAOYSA-N","InChI=1S/C8H7NO/c10-8-3-1-2-7-6(8)4-5-9-7/h1-5,9-10H","NLMQHXUGJIAKTH-UHFFFAOYSA-N",0,1,0,75421,"http://pubchem.ncbi.nlm.nih.gov/compound/75421","chebi","4-Hydroxyindole///1H-Indol-4-ol///2380-94-1///4-Indolol///Indol-4-ol///Hydroxyindole///4-hydroxy-1h-indole///1h-indole-4-ol///4-hydroxy indole///UNII-1W4VD9085V///CHEBI:24702///NLMQHXUGJIAKTH-UHFFFAOYSA-N///1W4VD9085V///MFCD00005667///hydroxyindoles///4-hydroxy-indole///PubChem7262///4-hydroxyindole, 18///4- 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(90.001380920410156, 50609.484375), (90.020210266113281, 2084.555908203125), (91.001167297363281, 11609.970703125), (91.023330688476562, 10250.9853515625), (92.948295593261719, 1896.3978271484375), (93.411781311035156, 1793.216552734375), (95.049949645996094, 2822.45068359375), (98.007583618164062, 7094.11181640625), (98.508766174316406, 9458.79296875), (99.006500244140625, 36420.66015625), (100.00632476806641, 8715.8759765625), (100.02813720703125, 1908.896484375), (101.01165008544922, 2340.271484375), (101.50909423828125, 11956.17578125), (102.50909423828125, 4006.5546875), (105.04518890380859, 2057.6396484375), (106.03257751464844, 3263.539794921875), (106.06560516357422, 373305.5), (107.04910278320312, 2128.173095703125), (107.06896209716797, 12784.58203125), (110.51432037353516, 1847.1416015625), (111.51441955566406, 1914.2020263671875), (115.96440887451172, 8402.830078125), (116.05368041992188, 2143.818115234375), (117.95996856689453, 2463.17919921875), (119.95748901367188, 10939.4423828125), (133.97470092773438, 1871.3638916015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_LMIQERWZRIFWNZ-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00485238639689,"LMIQERWZRIFWNZ-UHFFFAOYSA-N",68886,"CHEBI:89649","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89649",null,"C8H7NO","HMDB59805","http://www.hmdb.ca/metabolites/HMDB59805",null,"InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H","LMIQERWZRIFWNZ-UHFFFAOYSA-N",{"$nulls":5},"CPD-16174",133.052763844,"5-Hydroxyindole","InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H","LMIQERWZRIFWNZ-UHFFFAOYSA-N","InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H","LMIQERWZRIFWNZ-UHFFFAOYSA-N",0,1,0,16054,"http://pubchem.ncbi.nlm.nih.gov/compound/16054","chebi///metacyc///hmdb","5-Hydroxyindole///1H-Indol-5-ol///1953-54-4///5-Hydroxy-1H-indole///INDOL-5-OL///5-Indolol///5-hydroxy-indole///Hydroxy-5 indole///Hydroxy-5-indole///5-hydroxy indole///UNII-320UN7XZYN///Hydroxy-5 indole [French]///CCRIS 4422///LMIQERWZRIFWNZ-UHFFFAOYSA-N///EINECS 217-782-6///MFCD00005677///NSC 87503///NSC-87503///BRN 0112349///5-hydroxylindole///5-hydroxy-indol///3fuh///5H1///5Hydroxy-1H-indole///zlchem 359///PubChem7263///1-H-indol-5-ol///4b3c///ACMC-1BQT3///320UN7XZYN///NCIOpen2_001272///WLN: T56 BMJ GQ///SCHEMBL50566///1H-Indol-5-ol (9CI)///H31859_ALDRICH///cid_16054///Hydroxy-5 indole  [French]///KSC177I3N///MLS000039632///5-HI///AC1Q798I///CHEMBL404923///GTPL2295///BDBM32212///CHEBI:89649///CTK0H7436///ZLC0201///BB_SC-1866///HMS2188A10///KUC106613N",null,68886,"CHEBI:89649","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89649",null,"C8H7NO","HMDB59805","http://www.hmdb.ca/metabolites/HMDB59805",null,"InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H","LMIQERWZRIFWNZ-UHFFFAOYSA-N",{"$nulls":5},"CPD-16174",133.052763844,"5-Hydroxyindole","InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H","LMIQERWZRIFWNZ-UHFFFAOYSA-N","InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H","LMIQERWZRIFWNZ-UHFFFAOYSA-N",0,1,0,16054,"http://pubchem.ncbi.nlm.nih.gov/compound/16054","chebi///metacyc///hmdb","5-Hydroxyindole///1H-Indol-5-ol///1953-54-4///5-Hydroxy-1H-indole///INDOL-5-OL///5-Indolol///5-hydroxy-indole///Hydroxy-5 indole///Hydroxy-5-indole///5-hydroxy indole///UNII-320UN7XZYN///Hydroxy-5 indole [French]///CCRIS 4422///LMIQERWZRIFWNZ-UHFFFAOYSA-N///EINECS 217-782-6///MFCD00005677///NSC 87503///NSC-87503///BRN 0112349///5-hydroxylindole///5-hydroxy-indol///3fuh///5H1///5Hydroxy-1H-indole///zlchem 359///PubChem7263///1-H-indol-5-ol///4b3c///ACMC-1BQT3///320UN7XZYN///NCIOpen2_001272///WLN: T56 BMJ GQ///SCHEMBL50566///1H-Indol-5-ol (9CI)///H31859_ALDRICH///cid_16054///Hydroxy-5 indole  [French]///KSC177I3N///MLS000039632///5-HI///AC1Q798I///CHEMBL404923///GTPL2295///BDBM32212///CHEBI:89649///CTK0H7436///ZLC0201///BB_SC-1866///HMS2188A10///KUC106613N",null,2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
[134,3.3122372,2201957,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039608001708984, 9687.9365234375), (54.202701568603516, 1559.85791015625), (56.965785980224609, 14122.9013671875), (62.532733917236328, 1581.52294921875), (74.938308715820312, 7822.90771484375), (79.055007934570312, 73906.1640625), (87.517860412597656, 2309.410888671875), (87.748542785644531, 1618.0731201171875), (88.022293090820312, 13589.7900390625), (89.002540588378906, 14296.6728515625), (89.503433227539062, 11058.251953125), (90.001380920410156, 50609.484375), (90.020210266113281, 2084.555908203125), (91.001167297363281, 11609.970703125), (91.023330688476562, 10250.9853515625), (92.948295593261719, 1896.3978271484375), (93.411781311035156, 1793.216552734375), (95.049949645996094, 2822.45068359375), (98.007583618164062, 7094.11181640625), (98.508766174316406, 9458.79296875), (99.006500244140625, 36420.66015625), (100.00632476806641, 8715.8759765625), (100.02813720703125, 1908.896484375), (101.01165008544922, 2340.271484375), (101.50909423828125, 11956.17578125), (102.50909423828125, 4006.5546875), (105.04518890380859, 2057.6396484375), (106.03257751464844, 3263.539794921875), (106.06560516357422, 373305.5), (107.04910278320312, 2128.173095703125), (107.06896209716797, 12784.58203125), (110.51432037353516, 1847.1416015625), (111.51441955566406, 1914.2020263671875), (115.96440887451172, 8402.830078125), (116.05368041992188, 2143.818115234375), (117.95996856689453, 2463.17919921875), (119.95748901367188, 10939.4423828125), (133.97470092773438, 1871.3638916015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NNICRUQPODTGRU-QMMMGPOBSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00970898941793,"NNICRUQPODTGRU-QMMMGPOBSA-N",82205,"CHEBI:18450","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18450",null,"C8H7NO","HMDB60486","http://www.hmdb.ca/metabolites/HMDB60486",null,"InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m0/s1","NNICRUQPODTGRU-QMMMGPOBSA-N",null,"C00561","http://www.genome.jp/dbget-bin/www_bget?C00561",null,null,"CPD-12702",133.052763844,"(R)-2-Hydroxy-2-phenylacetonitrile","InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H","NNICRUQPODTGRU-UHFFFAOYSA-N","InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m0/s1","NNICRUQPODTGRU-QMMMGPOBSA-N",0,1,0,9548674,"http://pubchem.ncbi.nlm.nih.gov/compound/9548674","chebi///metacyc///hmdb","(R)-2-Hydroxy-2-phenylacetonitrile///10020-96-9///(R)-mandelonitrile///(R)-(+)-mandelonitrile///(+)-mandelonitrile///d-mandelonitrile///(R)-(+)-ALPHA-HYDROXYBENZENE-ACETONITRILE///UNII-B46TK780ZC///B46TK780ZC///(2R)-hydroxy(phenyl)acetonitrile///Benzeneacetonitrile, a-hydroxy-, (aR)-///Mandelonitrile, (+)-///(+)-alpha-Mandelonitrile///AC1Q59EK///AC1Q59EL///Mandelonitrile D-form [MI]///KSC494M3D///469653_ALDRICH///SCHEMBL6061809///(R)-Hydroxy(phenyl)acetonitrile///CHEBI:18450///CTK3J4631///(2r)-Hydroxy(Phenyl)ethanenitrile///ZINC8100870///0124AA///ANW-52521///AKOS016842280///(R)-(+)-|A-Hydroxybenzeneacetonitrile///(R)-(+)-alpha-Hydroxybenzeneacetonitrile///AK-87108///SC-70269///KB-209907///FT-0695991///ST24035370///(+)-(alphaR)-alpha-Hydroxybenzeneacetonitrile///Benzeneacetonitrile, alpha-hydroxy-, (alphaR)-///C00561///(R)-()-ALPHA-HYDROXYBENZENE-ACETONITRILE///MXN",null,82205,"CHEBI:18450","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18450",null,"C8H7NO","HMDB60486","http://www.hmdb.ca/metabolites/HMDB60486",null,"InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m0/s1","NNICRUQPODTGRU-QMMMGPOBSA-N",null,"C00561","http://www.genome.jp/dbget-bin/www_bget?C00561",null,null,"CPD-12702",133.052763844,"(R)-2-Hydroxy-2-phenylacetonitrile","InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H","NNICRUQPODTGRU-UHFFFAOYSA-N","InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m0/s1","NNICRUQPODTGRU-QMMMGPOBSA-N",0,1,0,9548674,"http://pubchem.ncbi.nlm.nih.gov/compound/9548674","chebi///metacyc///hmdb","(R)-2-Hydroxy-2-phenylacetonitrile///10020-96-9///(R)-mandelonitrile///(R)-(+)-mandelonitrile///(+)-mandelonitrile///d-mandelonitrile///(R)-(+)-ALPHA-HYDROXYBENZENE-ACETONITRILE///UNII-B46TK780ZC///B46TK780ZC///(2R)-hydroxy(phenyl)acetonitrile///Benzeneacetonitrile, a-hydroxy-, (aR)-///Mandelonitrile, (+)-///(+)-alpha-Mandelonitrile///AC1Q59EK///AC1Q59EL///Mandelonitrile D-form [MI]///KSC494M3D///469653_ALDRICH///SCHEMBL6061809///(R)-Hydroxy(phenyl)acetonitrile///CHEBI:18450///CTK3J4631///(2r)-Hydroxy(Phenyl)ethanenitrile///ZINC8100870///0124AA///ANW-52521///AKOS016842280///(R)-(+)-|A-Hydroxybenzeneacetonitrile///(R)-(+)-alpha-Hydroxybenzeneacetonitrile///AK-87108///SC-70269///KB-209907///FT-0695991///ST24035370///(+)-(alphaR)-alpha-Hydroxybenzeneacetonitrile///Benzeneacetonitrile, alpha-hydroxy-, (alphaR)-///C00561///(R)-()-ALPHA-HYDROXYBENZENE-ACETONITRILE///MXN",null,2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
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Oxindole///ACMC-209mdq///2(1H,3H)-indolone///INDOLINONE, 2-///2,3-Dihydroindole-2-one///AC1L84UW///AC1Q6EG0///AC1Q6EG1///O9808_ALDRICH///DICLOFENAC IMPURITY E///SCHEMBL19504///1, 3-dihydro-indol-2-one///KSC159M9T///ARONIS23976///CHEMBL40823///1,3-dihydro-2H-indol-2-on///ARONIS023792///IND017///SCHEMBL4096312///SCHEMBL4787144///SCHEMBL4787148///SCHEMBL9305641///57260_FLUKA///CTK0F9699///ZLC0108///BB_SC-4787///HMS1647D16///1,3-dihydro-(2H)-indol-2-One///1,3-Dihydro-2H-indol-2-one #///o-(Aminophenyl)-acetic acid lactam///ACN-S001922///ACT06984///CS-M2997///EBD53114///STR01316///ZINC2020050///ANW-33276///BBL010498///BDBM50434120///CX1001///NSC274863///RW3303///SBB004215///STK336410///AKOS000119409///1,3-DIHYDRO-INDOL-2-ONE-D4///AB00523///CG-0513///CS15184///MCULE-2638897351///NSC-274863///RL04244///RP20059///TRA0013758///2-(AMINOPHENYL)ACETIC ACID LACTAM///4CN-2889///AC-13018///AJ-32740///AK-49964///AM807053///AN-13158///BP-12514///BR-49964///CJ-31486///HE029790///HE300362///KB-79737///SC-05596///SY004718///TL806283///2H-Indol-2-one, 1,3-dihydro- (9CI)///AB0010842///AB1000195///DB-011627///ST2413135///TR-020629///BB 0257524///O0272///ST45053125///AZ0001-0391///EN300-20422///C12312///M-3413///28249-EP2313371A1///71692-EP2308867A2///71692-EP2308870A2///72340-EP2292593A2///72340-EP2295550A2///72340-EP2298778A1///72340-EP2305688A1///72340-EP2307421A1///72340-EP2308867A2///72340-EP2308870A2///147141-EP2281822A1///147141-EP2292613A1///153189-EP2281822A1///174512-EP2280953A1///5-21-08-00007 (Beilstein Handbook Reference)///AH-034/32845032///I01-2966///J-400304///T7100933///F0918-7910///InChI=1/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10///118914-78-6",null,58819,"CHEBI:31697","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31697","An indolinone carrying an oxo group at position 2.","C8H7NO","HMDB61918","http://www.hmdb.ca/metabolites/HMDB61918",null,"InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)","JYGFTBXVXVMTGB-UHFFFAOYSA-N",null,"C12312","http://www.genome.jp/dbget-bin/www_bget?C12312",null,null,"CPD-6361",133.052763844,"Oxindole","InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)","JYGFTBXVXVMTGB-UHFFFAOYSA-N","InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)","JYGFTBXVXVMTGB-UHFFFAOYSA-N",0,1,0,321710,"http://pubchem.ncbi.nlm.nih.gov/compound/321710","chebi///wikidata///metacyc///hmdb","Oxindole///Indolin-2-one///59-48-3///2-Oxindole///2-Indolinone///1,3-Dihydro-2H-indol-2-one///1,3-Dihydroindol-2-one///Oxindol///2-Oxoindoline///2-Oxindoline///2H-Indol-2-one, 1,3-dihydro-///Indol-2(3H)-one///1,3-dihydro-indol-2-one///Indolone, dihydro-///INDOLINONE///2,3-dihydro-1H-indol-2-one///2-OXOINDOLE///NSC 274863///dihydroindolone///UNII-0S9338U62H///CHEBI:31697///JYGFTBXVXVMTGB-UHFFFAOYSA-N///MFCD00005711///0S9338U62H///Dihydroindolon///2Oxindole///2-Ketoindoline///Indoline-2-one///zlchem 289///3H-indol-2-ol///PubChem7177///indolin-2(1H)-one///2(1H,3H)indolone///2-Indolinone; Oxindole///ACMC-209mdq///2(1H,3H)-indolone///INDOLINONE, 2-///2,3-Dihydroindole-2-one///AC1L84UW///AC1Q6EG0///AC1Q6EG1///O9808_ALDRICH///DICLOFENAC IMPURITY E///SCHEMBL19504///1, 3-dihydro-indol-2-one///KSC159M9T///ARONIS23976///CHEMBL40823///1,3-dihydro-2H-indol-2-on///ARONIS023792///IND017///SCHEMBL4096312///SCHEMBL4787144///SCHEMBL4787148///SCHEMBL9305641///57260_FLUKA///CTK0F9699///ZLC0108///BB_SC-4787///HMS1647D16///1,3-dihydro-(2H)-indol-2-One///1,3-Dihydro-2H-indol-2-one #///o-(Aminophenyl)-acetic acid lactam///ACN-S001922///ACT06984///CS-M2997///EBD53114///STR01316///ZINC2020050///ANW-33276///BBL010498///BDBM50434120///CX1001///NSC274863///RW3303///SBB004215///STK336410///AKOS000119409///1,3-DIHYDRO-INDOL-2-ONE-D4///AB00523///CG-0513///CS15184///MCULE-2638897351///NSC-274863///RL04244///RP20059///TRA0013758///2-(AMINOPHENYL)ACETIC ACID LACTAM///4CN-2889///AC-13018///AJ-32740///AK-49964///AM807053///AN-13158///BP-12514///BR-49964///CJ-31486///HE029790///HE300362///KB-79737///SC-05596///SY004718///TL806283///2H-Indol-2-one, 1,3-dihydro- (9CI)///AB0010842///AB1000195///DB-011627///ST2413135///TR-020629///BB 0257524///O0272///ST45053125///AZ0001-0391///EN300-20422///C12312///M-3413///28249-EP2313371A1///71692-EP2308867A2///71692-EP2308870A2///72340-EP2292593A2///72340-EP2295550A2///72340-EP2298778A1///72340-EP2305688A1///72340-EP2307421A1///72340-EP2308867A2///72340-EP2308870A2///147141-EP2281822A1///147141-EP2292613A1///153189-EP2281822A1///174512-EP2280953A1///5-21-08-00007 (Beilstein Handbook Reference)///AH-034/32845032///I01-2966///J-400304///T7100933///F0918-7910///InChI=1/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10///118914-78-6",null,2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
[134,3.3122372,2201957,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039608001708984, 9687.9365234375), (54.202701568603516, 1559.85791015625), (56.965785980224609, 14122.9013671875), (62.532733917236328, 1581.52294921875), (74.938308715820312, 7822.90771484375), (79.055007934570312, 73906.1640625), (87.517860412597656, 2309.410888671875), (87.748542785644531, 1618.0731201171875), (88.022293090820312, 13589.7900390625), (89.002540588378906, 14296.6728515625), (89.503433227539062, 11058.251953125), (90.001380920410156, 50609.484375), (90.020210266113281, 2084.555908203125), (91.001167297363281, 11609.970703125), (91.023330688476562, 10250.9853515625), (92.948295593261719, 1896.3978271484375), (93.411781311035156, 1793.216552734375), (95.049949645996094, 2822.45068359375), (98.007583618164062, 7094.11181640625), (98.508766174316406, 9458.79296875), (99.006500244140625, 36420.66015625), (100.00632476806641, 8715.8759765625), (100.02813720703125, 1908.896484375), (101.01165008544922, 2340.271484375), (101.50909423828125, 11956.17578125), (102.50909423828125, 4006.5546875), (105.04518890380859, 2057.6396484375), (106.03257751464844, 3263.539794921875), (106.06560516357422, 373305.5), (107.04910278320312, 2128.173095703125), (107.06896209716797, 12784.58203125), (110.51432037353516, 1847.1416015625), (111.51441955566406, 1914.2020263671875), (115.96440887451172, 8402.830078125), (116.05368041992188, 2143.818115234375), (117.95996856689453, 2463.17919921875), (119.95748901367188, 10939.4423828125), (133.97470092773438, 1871.3638916015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_NNICRUQPODTGRU-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00948631394505,"NNICRUQPODTGRU-UHFFFAOYSA-N",82245,"CHEBI:16910","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16910",null,"C8H7NO","HMDB34666","http://www.hmdb.ca/metabolites/HMDB34666",null,"InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H","NNICRUQPODTGRU-UHFFFAOYSA-N",{"$nulls":6},133.052763844,"Mandelonitrile","InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H","NNICRUQPODTGRU-UHFFFAOYSA-N","InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H","NNICRUQPODTGRU-UHFFFAOYSA-N",0,1,0,10758,"http://pubchem.ncbi.nlm.nih.gov/compound/10758","chebi///wikidata///hmdb","Mandelonitrile///Mandelic acid nitrile///Benzaldehyde cyanohydrin///Phenylglycolonitrile///Amygdalonitrile///532-28-5///hydroxy(phenyl)acetonitrile///Glycolonitrile, phenyl-///ALPHA-HYDROXYBENZENEACETONITRILE///Benzaldehydkyanhydrin///Acetonitrile, hydroxyphenyl-///Nitril kyseliny mandlove///Benzaldehyde, cyanohydrin///Benzeneacetonitrile, .alpha.-hydroxy-///alpha-Hydroxyphenylacetonitrile///2-hydroxy-2-phenylacetonitrile///DL-MANDELONITRILE///Mandelonitrile, (+-)-///NSC 77668///Benzaldehydkyanhydrin [Czech]///CCRIS 4656///2-hydroxy-2-phenyl-acetonitrile///CHEBI:16910///Nitril kyseliny mandlove [Czech]///.alpha.-Hydroxybenzeneacetonitrile///NNICRUQPODTGRU-UHFFFAOYSA-N///Benzeneacetonitrile, alpha-hydroxy-///EINECS 208-532-7///(+-)-alpha-Hydroxybenzeneacetonitrile///BRN 2207122///AI3-50437///ST51037901///613-88-7///AC1L1VVW///AC1Q4QUM///WLN: QYR&CN///DSSTox_CID_5422///(.+/-.)-Mandelonitrile///hydroxyl(phenyl)acetonitrile///.alpha.-Cyanobenzyl alcohol///DSSTox_RID_77778///NCIOpen2_000888///DSSTox_GSID_25422///SCHEMBL196731///116025_ALDRICH///AC1Q76I7///2-hydroxy-2-phenylethanenitrile///2-hydroxyl-2-phenylacetonitrile///CHEMBL1393845///12023_FLUKA",null,82245,"CHEBI:16910","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16910",null,"C8H7NO","HMDB34666","http://www.hmdb.ca/metabolites/HMDB34666",null,"InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H","NNICRUQPODTGRU-UHFFFAOYSA-N",{"$nulls":6},133.052763844,"Mandelonitrile","InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H","NNICRUQPODTGRU-UHFFFAOYSA-N","InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H","NNICRUQPODTGRU-UHFFFAOYSA-N",0,1,0,10758,"http://pubchem.ncbi.nlm.nih.gov/compound/10758","chebi///wikidata///hmdb","Mandelonitrile///Mandelic acid nitrile///Benzaldehyde cyanohydrin///Phenylglycolonitrile///Amygdalonitrile///532-28-5///hydroxy(phenyl)acetonitrile///Glycolonitrile, phenyl-///ALPHA-HYDROXYBENZENEACETONITRILE///Benzaldehydkyanhydrin///Acetonitrile, hydroxyphenyl-///Nitril kyseliny mandlove///Benzaldehyde, cyanohydrin///Benzeneacetonitrile, .alpha.-hydroxy-///alpha-Hydroxyphenylacetonitrile///2-hydroxy-2-phenylacetonitrile///DL-MANDELONITRILE///Mandelonitrile, (+-)-///NSC 77668///Benzaldehydkyanhydrin [Czech]///CCRIS 4656///2-hydroxy-2-phenyl-acetonitrile///CHEBI:16910///Nitril kyseliny mandlove [Czech]///.alpha.-Hydroxybenzeneacetonitrile///NNICRUQPODTGRU-UHFFFAOYSA-N///Benzeneacetonitrile, alpha-hydroxy-///EINECS 208-532-7///(+-)-alpha-Hydroxybenzeneacetonitrile///BRN 2207122///AI3-50437///ST51037901///613-88-7///AC1L1VVW///AC1Q4QUM///WLN: QYR&CN///DSSTox_CID_5422///(.+/-.)-Mandelonitrile///hydroxyl(phenyl)acetonitrile///.alpha.-Cyanobenzyl alcohol///DSSTox_RID_77778///NCIOpen2_000888///DSSTox_GSID_25422///SCHEMBL196731///116025_ALDRICH///AC1Q76I7///2-hydroxy-2-phenylethanenitrile///2-hydroxyl-2-phenylacetonitrile///CHEMBL1393845///12023_FLUKA",null,2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
[134,3.3122372,2201957,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039608001708984, 9687.9365234375), (54.202701568603516, 1559.85791015625), (56.965785980224609, 14122.9013671875), (62.532733917236328, 1581.52294921875), (74.938308715820312, 7822.90771484375), (79.055007934570312, 73906.1640625), (87.517860412597656, 2309.410888671875), (87.748542785644531, 1618.0731201171875), (88.022293090820312, 13589.7900390625), (89.002540588378906, 14296.6728515625), (89.503433227539062, 11058.251953125), (90.001380920410156, 50609.484375), (90.020210266113281, 2084.555908203125), (91.001167297363281, 11609.970703125), (91.023330688476562, 10250.9853515625), (92.948295593261719, 1896.3978271484375), (93.411781311035156, 1793.216552734375), (95.049949645996094, 2822.45068359375), (98.007583618164062, 7094.11181640625), (98.508766174316406, 9458.79296875), (99.006500244140625, 36420.66015625), (100.00632476806641, 8715.8759765625), (100.02813720703125, 1908.896484375), (101.01165008544922, 2340.271484375), (101.50909423828125, 11956.17578125), (102.50909423828125, 4006.5546875), (105.04518890380859, 2057.6396484375), (106.03257751464844, 3263.539794921875), (106.06560516357422, 373305.5), (107.04910278320312, 2128.173095703125), (107.06896209716797, 12784.58203125), (110.51432037353516, 1847.1416015625), (111.51441955566406, 1914.2020263671875), (115.96440887451172, 8402.830078125), (116.05368041992188, 2143.818115234375), (117.95996856689453, 2463.17919921875), (119.95748901367188, 10939.4423828125), (133.97470092773438, 1871.3638916015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_VAYMIYBJLRRIFR-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0501309474385,"VAYMIYBJLRRIFR-UHFFFAOYSA-N",126002,"CHEBI:60099","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60099","An isocyanate comprising a benzene core with isocyanato- and methyl substituents ortho to each other.","C8H7NO",{"$nulls":3},"InChI=1S/C8H7NO/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3","VAYMIYBJLRRIFR-UHFFFAOYSA-N",{"$nulls":6},133.052763844,"o-Tolyl isocyanate","InChI=1S/C8H7NO/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3","VAYMIYBJLRRIFR-UHFFFAOYSA-N","InChI=1S/C8H7NO/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3","VAYMIYBJLRRIFR-UHFFFAOYSA-N",0,1,0,69194,"http://pubchem.ncbi.nlm.nih.gov/compound/69194","chebi","o-Tolyl isocyanate///2-Methylphenyl isocyanate///2-Tolyl isocyanate///1-Isocyanato-2-methylbenzene///614-68-6///o-Methylphenyl isocyanate///o-Toluene isocyanate///2-methylphenylisocyanate///Isocyanic acid, o-tolyl ester///Benzene, 1-isocyanato-2-methyl-///o-tolylisocyanate///Tolyl Isocyanate///2-tolylisocyanate///2-toluene isocyanate///Isocyanic Acid o-Tolyl Ester///1-isocyanato-2-methyl-benzene///VAYMIYBJLRRIFR-UHFFFAOYSA-N///EINECS 210-389-0///AI3-28255///Isocyanic acid, o-tolyl ester (7CI,8CI)///o-tolyl-isocyanate///o-toluyl isocyanate///ACMC-1BDTD///2-methyl phenylisocyanate///2methyl phenyl isocyanate///AC1L2BBS///AC1Q2EQN///AC1Q6BMU///2-methyl phenyl isocyanate///(2-Methylphenyl) isocyanate///SCHEMBL93287///T40703_ALDRICH///1-Isocyanato-2-methylbenzene #///90124_FLUKA///CHEBI:60099///CTK3J1230///VAYMIYBJLRRIFR-UHFFFAOYSA-///ZINC164876///EBD51506///6709AE///ANW-33819///AR-1C4117///OR0645///STL299674///ZINC00164876///AKOS000170052///MCULE-6052873802///TRA0020728///AN-46545///LS-30392",null,126002,"CHEBI:60099","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60099","An isocyanate comprising a benzene core with isocyanato- and methyl substituents ortho to each other.","C8H7NO",{"$nulls":3},"InChI=1S/C8H7NO/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3","VAYMIYBJLRRIFR-UHFFFAOYSA-N",{"$nulls":6},133.052763844,"o-Tolyl isocyanate","InChI=1S/C8H7NO/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3","VAYMIYBJLRRIFR-UHFFFAOYSA-N","InChI=1S/C8H7NO/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3","VAYMIYBJLRRIFR-UHFFFAOYSA-N",0,1,0,69194,"http://pubchem.ncbi.nlm.nih.gov/compound/69194","chebi","o-Tolyl isocyanate///2-Methylphenyl isocyanate///2-Tolyl isocyanate///1-Isocyanato-2-methylbenzene///614-68-6///o-Methylphenyl isocyanate///o-Toluene isocyanate///2-methylphenylisocyanate///Isocyanic acid, o-tolyl ester///Benzene, 1-isocyanato-2-methyl-///o-tolylisocyanate///Tolyl Isocyanate///2-tolylisocyanate///2-toluene isocyanate///Isocyanic Acid o-Tolyl Ester///1-isocyanato-2-methyl-benzene///VAYMIYBJLRRIFR-UHFFFAOYSA-N///EINECS 210-389-0///AI3-28255///Isocyanic acid, o-tolyl ester (7CI,8CI)///o-tolyl-isocyanate///o-toluyl isocyanate///ACMC-1BDTD///2-methyl phenylisocyanate///2methyl phenyl isocyanate///AC1L2BBS///AC1Q2EQN///AC1Q6BMU///2-methyl phenyl isocyanate///(2-Methylphenyl) isocyanate///SCHEMBL93287///T40703_ALDRICH///1-Isocyanato-2-methylbenzene #///90124_FLUKA///CHEBI:60099///CTK3J1230///VAYMIYBJLRRIFR-UHFFFAOYSA-///ZINC164876///EBD51506///6709AE///ANW-33819///AR-1C4117///OR0645///STL299674///ZINC00164876///AKOS000170052///MCULE-6052873802///TRA0020728///AN-46545///LS-30392",null,2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
[134,3.3122372,2201957,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039608001708984, 9687.9365234375), (54.202701568603516, 1559.85791015625), (56.965785980224609, 14122.9013671875), (62.532733917236328, 1581.52294921875), (74.938308715820312, 7822.90771484375), (79.055007934570312, 73906.1640625), (87.517860412597656, 2309.410888671875), (87.748542785644531, 1618.0731201171875), (88.022293090820312, 13589.7900390625), (89.002540588378906, 14296.6728515625), (89.503433227539062, 11058.251953125), (90.001380920410156, 50609.484375), (90.020210266113281, 2084.555908203125), (91.001167297363281, 11609.970703125), (91.023330688476562, 10250.9853515625), (92.948295593261719, 1896.3978271484375), (93.411781311035156, 1793.216552734375), (95.049949645996094, 2822.45068359375), (98.007583618164062, 7094.11181640625), (98.508766174316406, 9458.79296875), (99.006500244140625, 36420.66015625), (100.00632476806641, 8715.8759765625), (100.02813720703125, 1908.896484375), (101.01165008544922, 2340.271484375), (101.50909423828125, 11956.17578125), (102.50909423828125, 4006.5546875), (105.04518890380859, 2057.6396484375), (106.03257751464844, 3263.539794921875), (106.06560516357422, 373305.5), (107.04910278320312, 2128.173095703125), (107.06896209716797, 12784.58203125), (110.51432037353516, 1847.1416015625), (111.51441955566406, 1914.2020263671875), (115.96440887451172, 8402.830078125), (116.05368041992188, 2143.818115234375), (117.95996856689453, 2463.17919921875), (119.95748901367188, 10939.4423828125), (133.97470092773438, 1871.3638916015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_PCKPVGOLPKLUHR-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00496894289005,"PCKPVGOLPKLUHR-UHFFFAOYSA-N",92324,"CHEBI:17840","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17840","A member of the class of hydroxyindoles that is 1H-indole substituted by a hydroxy group at position 3.","C8H7NO","HMDB04094","http://www.hmdb.ca/metabolites/HMDB04094",null,"InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H","PCKPVGOLPKLUHR-UHFFFAOYSA-N",null,"C05658","http://www.genome.jp/dbget-bin/www_bget?C05658",null,null,"INDOXYL",133.052763844,"1H-Indol-3-ol","InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H","PCKPVGOLPKLUHR-UHFFFAOYSA-N","InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H","PCKPVGOLPKLUHR-UHFFFAOYSA-N",0,1,0,50591,"http://pubchem.ncbi.nlm.nih.gov/compound/50591","chebi///wikidata///metacyc///hmdb","1H-Indol-3-ol///Indoxyl///3-HYDROXYINDOLE///480-93-3///3-HYDROXYINDOLE,97%///indole-3-ol///Indole, 3-hydroxy-///PubChem7264///1H-INDOLOL///AC1Q7AXG///AC1L19EK///3-HYDROXY-1H-INDOLE///SCHEMBL155191///SCHEMBL156061///CHEBI:17840///CTK1D8015///HMDB04094///CH-420///ZINC01628352///AKOS006351675///ZINC100021178///AB12538///RD-0104///AK112115///AN-45192///BC676558///CJ-26253///HE000584///HE280686///HE380787///AB1008040///DB-051518///TC-066335///FT-0607900///ST51051325///C05658///A827466///9BD3B4C3-E69E-4F14-BFCE-5F97BCB1C030///69594-78-1",null,92324,"CHEBI:17840","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17840","A member of the class of hydroxyindoles that is 1H-indole substituted by a hydroxy group at position 3.","C8H7NO","HMDB04094","http://www.hmdb.ca/metabolites/HMDB04094",null,"InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H","PCKPVGOLPKLUHR-UHFFFAOYSA-N",null,"C05658","http://www.genome.jp/dbget-bin/www_bget?C05658",null,null,"INDOXYL",133.052763844,"1H-Indol-3-ol","InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H","PCKPVGOLPKLUHR-UHFFFAOYSA-N","InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H","PCKPVGOLPKLUHR-UHFFFAOYSA-N",0,1,0,50591,"http://pubchem.ncbi.nlm.nih.gov/compound/50591","chebi///wikidata///metacyc///hmdb","1H-Indol-3-ol///Indoxyl///3-HYDROXYINDOLE///480-93-3///3-HYDROXYINDOLE,97%///indole-3-ol///Indole, 3-hydroxy-///PubChem7264///1H-INDOLOL///AC1Q7AXG///AC1L19EK///3-HYDROXY-1H-INDOLE///SCHEMBL155191///SCHEMBL156061///CHEBI:17840///CTK1D8015///HMDB04094///CH-420///ZINC01628352///AKOS006351675///ZINC100021178///AB12538///RD-0104///AK112115///AN-45192///BC676558///CJ-26253///HE000584///HE280686///HE380787///AB1008040///DB-051518///TC-066335///FT-0607900///ST51051325///C05658///A827466///9BD3B4C3-E69E-4F14-BFCE-5F97BCB1C030///69594-78-1",null,2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
[134,3.3122372,2201957,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039608001708984, 9687.9365234375), (54.202701568603516, 1559.85791015625), (56.965785980224609, 14122.9013671875), (62.532733917236328, 1581.52294921875), (74.938308715820312, 7822.90771484375), (79.055007934570312, 73906.1640625), (87.517860412597656, 2309.410888671875), (87.748542785644531, 1618.0731201171875), (88.022293090820312, 13589.7900390625), (89.002540588378906, 14296.6728515625), (89.503433227539062, 11058.251953125), (90.001380920410156, 50609.484375), (90.020210266113281, 2084.555908203125), (91.001167297363281, 11609.970703125), (91.023330688476562, 10250.9853515625), (92.948295593261719, 1896.3978271484375), (93.411781311035156, 1793.216552734375), (95.049949645996094, 2822.45068359375), (98.007583618164062, 7094.11181640625), (98.508766174316406, 9458.79296875), (99.006500244140625, 36420.66015625), (100.00632476806641, 8715.8759765625), (100.02813720703125, 1908.896484375), (101.01165008544922, 2340.271484375), (101.50909423828125, 11956.17578125), (102.50909423828125, 4006.5546875), (105.04518890380859, 2057.6396484375), (106.03257751464844, 3263.539794921875), (106.06560516357422, 373305.5), (107.04910278320312, 2128.173095703125), (107.06896209716797, 12784.58203125), (110.51432037353516, 1847.1416015625), (111.51441955566406, 1914.2020263671875), (115.96440887451172, 8402.830078125), (116.05368041992188, 2143.818115234375), (117.95996856689453, 2463.17919921875), (119.95748901367188, 10939.4423828125), (133.97470092773438, 1871.3638916015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AMRLMYBWZLIJPE-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0284942281446,"AMRLMYBWZLIJPE-UHFFFAOYSA-N",170330,null,null,"No description","C5H11NOS",{"$nulls":3},"InChI=1S/C5H11NOS/c1-8-3-2-5(6)4-7/h4-5H,2-3,6H2,1H3","AMRLMYBWZLIJPE-UHFFFAOYSA-N",{"$nulls":6},133.056134972,"Untitled","InChI=1S/C5H11NOS/c1-8-3-2-5(6)4-7/h4-5H,2-3,6H2,1H3","AMRLMYBWZLIJPE-UHFFFAOYSA-N","InChI=1S/C5H11NOS/c1-8-3-2-5(6)4-7/h4-5H,2-3,6H2,1H3","AMRLMYBWZLIJPE-UHFFFAOYSA-N",0,0,0,{"$nulls":5},170330,null,null,"No description","C5H11NOS",{"$nulls":3},"InChI=1S/C5H11NOS/c1-8-3-2-5(6)4-7/h4-5H,2-3,6H2,1H3","AMRLMYBWZLIJPE-UHFFFAOYSA-N",{"$nulls":6},133.056134972,"Untitled","InChI=1S/C5H11NOS/c1-8-3-2-5(6)4-7/h4-5H,2-3,6H2,1H3","AMRLMYBWZLIJPE-UHFFFAOYSA-N","InChI=1S/C5H11NOS/c1-8-3-2-5(6)4-7/h4-5H,2-3,6H2,1H3","AMRLMYBWZLIJPE-UHFFFAOYSA-N",0,0,0,{"$nulls":5},2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
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[134,3.3122372,2201957,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039608001708984, 9687.9365234375), (54.202701568603516, 1559.85791015625), (56.965785980224609, 14122.9013671875), (62.532733917236328, 1581.52294921875), (74.938308715820312, 7822.90771484375), (79.055007934570312, 73906.1640625), (87.517860412597656, 2309.410888671875), (87.748542785644531, 1618.0731201171875), (88.022293090820312, 13589.7900390625), (89.002540588378906, 14296.6728515625), (89.503433227539062, 11058.251953125), (90.001380920410156, 50609.484375), (90.020210266113281, 2084.555908203125), (91.001167297363281, 11609.970703125), (91.023330688476562, 10250.9853515625), (92.948295593261719, 1896.3978271484375), (93.411781311035156, 1793.216552734375), (95.049949645996094, 2822.45068359375), (98.007583618164062, 7094.11181640625), (98.508766174316406, 9458.79296875), (99.006500244140625, 36420.66015625), (100.00632476806641, 8715.8759765625), (100.02813720703125, 1908.896484375), (101.01165008544922, 2340.271484375), (101.50909423828125, 11956.17578125), (102.50909423828125, 4006.5546875), (105.04518890380859, 2057.6396484375), (106.03257751464844, 3263.539794921875), (106.06560516357422, 373305.5), (107.04910278320312, 2128.173095703125), (107.06896209716797, 12784.58203125), (110.51432037353516, 1847.1416015625), (111.51441955566406, 1914.2020263671875), (115.96440887451172, 8402.830078125), (116.05368041992188, 2143.818115234375), (117.95996856689453, 2463.17919921875), (119.95748901367188, 10939.4423828125), (133.97470092773438, 1871.3638916015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_INAHHIFQCVEWPW-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.09871880264e-06,"d":"1.10E-06"},"INAHHIFQCVEWPW-UHFFFAOYSA-N",49530,{"$nulls":3},"C6H9NO",{"$nulls":3},"InChI=1S/C6H9NO/c8-6-4-5-2-1-3-7(5)6/h5H,1-4H2","INAHHIFQCVEWPW-UHFFFAOYSA-N",{"$nulls":6},111.068413908,"Carbapenam","InChI=1S/C6H9NO/c8-6-4-5-2-1-3-7(5)6/h5H,1-4H2","INAHHIFQCVEWPW-UHFFFAOYSA-N","InChI=1S/C6H9NO/c8-6-4-5-2-1-3-7(5)6/h5H,1-4H2","INAHHIFQCVEWPW-UHFFFAOYSA-N",0,1,0,549337,"http://pubchem.ncbi.nlm.nih.gov/compound/549337","wikidata","Carbapenam///1-Azabicyclo[3.2.0]heptan-7-one///23806-36-2///Tetrahydropyrrolo[1,2-a]azetidin-2-one///AC1LC7G2///SCHEMBL2762585///INAHHIFQCVEWPW-UHFFFAOYSA-N///1-Azabicyclo[3.2.0]heptan-7-one #///HE327648",null,49530,{"$nulls":3},"C6H9NO",{"$nulls":3},"InChI=1S/C6H9NO/c8-6-4-5-2-1-3-7(5)6/h5H,1-4H2","INAHHIFQCVEWPW-UHFFFAOYSA-N",{"$nulls":6},111.068413908,"Carbapenam","InChI=1S/C6H9NO/c8-6-4-5-2-1-3-7(5)6/h5H,1-4H2","INAHHIFQCVEWPW-UHFFFAOYSA-N","InChI=1S/C6H9NO/c8-6-4-5-2-1-3-7(5)6/h5H,1-4H2","INAHHIFQCVEWPW-UHFFFAOYSA-N",0,1,0,549337,"http://pubchem.ncbi.nlm.nih.gov/compound/549337","wikidata","Carbapenam///1-Azabicyclo[3.2.0]heptan-7-one///23806-36-2///Tetrahydropyrrolo[1,2-a]azetidin-2-one///AC1LC7G2///SCHEMBL2762585///INAHHIFQCVEWPW-UHFFFAOYSA-N///1-Azabicyclo[3.2.0]heptan-7-one #///HE327648",null,2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
[134,3.3122372,2201957,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039608001708984, 9687.9365234375), (54.202701568603516, 1559.85791015625), (56.965785980224609, 14122.9013671875), (62.532733917236328, 1581.52294921875), (74.938308715820312, 7822.90771484375), (79.055007934570312, 73906.1640625), (87.517860412597656, 2309.410888671875), (87.748542785644531, 1618.0731201171875), (88.022293090820312, 13589.7900390625), (89.002540588378906, 14296.6728515625), (89.503433227539062, 11058.251953125), (90.001380920410156, 50609.484375), (90.020210266113281, 2084.555908203125), (91.001167297363281, 11609.970703125), (91.023330688476562, 10250.9853515625), (92.948295593261719, 1896.3978271484375), (93.411781311035156, 1793.216552734375), (95.049949645996094, 2822.45068359375), (98.007583618164062, 7094.11181640625), (98.508766174316406, 9458.79296875), (99.006500244140625, 36420.66015625), (100.00632476806641, 8715.8759765625), (100.02813720703125, 1908.896484375), (101.01165008544922, 2340.271484375), (101.50909423828125, 11956.17578125), (102.50909423828125, 4006.5546875), (105.04518890380859, 2057.6396484375), (106.03257751464844, 3263.539794921875), (106.06560516357422, 373305.5), (107.04910278320312, 2128.173095703125), (107.06896209716797, 12784.58203125), (110.51432037353516, 1847.1416015625), (111.51441955566406, 1914.2020263671875), (115.96440887451172, 8402.830078125), (116.05368041992188, 2143.818115234375), (117.95996856689453, 2463.17919921875), (119.95748901367188, 10939.4423828125), (133.97470092773438, 1871.3638916015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DQBQWWSFRPLIAX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.20859098409E-5,"d":"1.21E-05"},"DQBQWWSFRPLIAX-UHFFFAOYSA-N",24195,"CHEBI:67125","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67125","A pyrroline that is 1-pyrroline in which the hydrogen at position 2 is replaced by an acetyl group. It is an aroma and flavour compound present in jasmine rice and basmati rice. It is responsible for the 'popcorn' aroma in a large variety of cereal and food products. It is one of the key odourants of the crust of bread and considered to be responsible for the cracker-like odour properties. In bread, it is primarily generated during baking but amounts are influenced by ingredient composition and fermentation conditions.","C6H9NO","HMDB31308","http://www.hmdb.ca/metabolites/HMDB31308",null,"InChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-4H2,1H3","DQBQWWSFRPLIAX-UHFFFAOYSA-N",{"$nulls":6},111.068413908,"1-(3,4-Dihydro-2H-pyrrol-5-yl)ethanone","InChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-4H2,1H3","DQBQWWSFRPLIAX-UHFFFAOYSA-N","InChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-4H2,1H3","DQBQWWSFRPLIAX-UHFFFAOYSA-N",0,1,0,522834,"http://pubchem.ncbi.nlm.nih.gov/compound/522834","chebi///wikidata///hmdb","1-(3,4-Dihydro-2H-pyrrol-5-yl)ethanone///2-Acetyl-1-pyrroline///85213-22-5///2-acetyl-4,5-dihydro-3H-pyrrole///Ethanone,1-(3,4-dihydro-2H-pyrrol-5-yl)-///ETHANONE, 1-(3,4-DIHYDRO-2H-PYRROL-5-YL)-///1-Pyrroline, 2-acetyl///AC1LAXG6///SCHEMBL329231///CHEBI:67125///CTK5F4525///DQBQWWSFRPLIAX-UHFFFAOYSA-N///5-Acetyl-3,4-dihydro-2H-pyrrole///3196AC///ANW-64757///ZINC13305956///AKOS006312977///AJ-63607///AK103479///HE027978///HE092990///KB-76844///2-Acetyl-1-pyrroline, 10% w/w in DCM///1-(4,5-dihydro-3H-pyrrol-2-yl)ethanone///DB-076280///TC-153502///FT-0661352///FT-0661353///1-(3,4-Dihydro-2H-pyrrol-5-yl)ethanone #///1-(3,4-dihydro-2H-pyrrol-5-yl)ethan-1-one///1-(3,4-DIHYDRO-2H-PYRROL-5-YL)-ETHANONE///Ethanone, 1-(3,4-dihydro-2H-pyrrol-5-yl)- (9CI)///2-ACETYL-1-PYRROLINE-13C2 85% (10% W/W IN DCM)",null,24195,"CHEBI:67125","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67125","A pyrroline that is 1-pyrroline in which the hydrogen at position 2 is replaced by an acetyl group. It is an aroma and flavour compound present in jasmine rice and basmati rice. It is responsible for the 'popcorn' aroma in a large variety of cereal and food products. It is one of the key odourants of the crust of bread and considered to be responsible for the cracker-like odour properties. In bread, it is primarily generated during baking but amounts are influenced by ingredient composition and fermentation conditions.","C6H9NO","HMDB31308","http://www.hmdb.ca/metabolites/HMDB31308",null,"InChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-4H2,1H3","DQBQWWSFRPLIAX-UHFFFAOYSA-N",{"$nulls":6},111.068413908,"1-(3,4-Dihydro-2H-pyrrol-5-yl)ethanone","InChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-4H2,1H3","DQBQWWSFRPLIAX-UHFFFAOYSA-N","InChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-4H2,1H3","DQBQWWSFRPLIAX-UHFFFAOYSA-N",0,1,0,522834,"http://pubchem.ncbi.nlm.nih.gov/compound/522834","chebi///wikidata///hmdb","1-(3,4-Dihydro-2H-pyrrol-5-yl)ethanone///2-Acetyl-1-pyrroline///85213-22-5///2-acetyl-4,5-dihydro-3H-pyrrole///Ethanone,1-(3,4-dihydro-2H-pyrrol-5-yl)-///ETHANONE, 1-(3,4-DIHYDRO-2H-PYRROL-5-YL)-///1-Pyrroline, 2-acetyl///AC1LAXG6///SCHEMBL329231///CHEBI:67125///CTK5F4525///DQBQWWSFRPLIAX-UHFFFAOYSA-N///5-Acetyl-3,4-dihydro-2H-pyrrole///3196AC///ANW-64757///ZINC13305956///AKOS006312977///AJ-63607///AK103479///HE027978///HE092990///KB-76844///2-Acetyl-1-pyrroline, 10% w/w in DCM///1-(4,5-dihydro-3H-pyrrol-2-yl)ethanone///DB-076280///TC-153502///FT-0661352///FT-0661353///1-(3,4-Dihydro-2H-pyrrol-5-yl)ethanone #///1-(3,4-dihydro-2H-pyrrol-5-yl)ethan-1-one///1-(3,4-DIHYDRO-2H-PYRROL-5-YL)-ETHANONE///Ethanone, 1-(3,4-dihydro-2H-pyrrol-5-yl)- (9CI)///2-ACETYL-1-PYRROLINE-13C2 85% (10% W/W IN DCM)",null,2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
[134,3.3122372,2201957,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039608001708984, 9687.9365234375), (54.202701568603516, 1559.85791015625), (56.965785980224609, 14122.9013671875), (62.532733917236328, 1581.52294921875), (74.938308715820312, 7822.90771484375), (79.055007934570312, 73906.1640625), (87.517860412597656, 2309.410888671875), (87.748542785644531, 1618.0731201171875), (88.022293090820312, 13589.7900390625), (89.002540588378906, 14296.6728515625), (89.503433227539062, 11058.251953125), (90.001380920410156, 50609.484375), (90.020210266113281, 2084.555908203125), (91.001167297363281, 11609.970703125), (91.023330688476562, 10250.9853515625), (92.948295593261719, 1896.3978271484375), (93.411781311035156, 1793.216552734375), (95.049949645996094, 2822.45068359375), (98.007583618164062, 7094.11181640625), (98.508766174316406, 9458.79296875), (99.006500244140625, 36420.66015625), (100.00632476806641, 8715.8759765625), (100.02813720703125, 1908.896484375), (101.01165008544922, 2340.271484375), (101.50909423828125, 11956.17578125), (102.50909423828125, 4006.5546875), (105.04518890380859, 2057.6396484375), (106.03257751464844, 3263.539794921875), (106.06560516357422, 373305.5), (107.04910278320312, 2128.173095703125), (107.06896209716797, 12784.58203125), (110.51432037353516, 1847.1416015625), (111.51441955566406, 1914.2020263671875), (115.96440887451172, 8402.830078125), (116.05368041992188, 2143.818115234375), (117.95996856689453, 2463.17919921875), (119.95748901367188, 10939.4423828125), (133.97470092773438, 1871.3638916015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZLLASJMIAQWDJH-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.19743760529e-05,"d":"2.20E-05"},"ZLLASJMIAQWDJH-UHFFFAOYSA-N",154819,{"$nulls":3},"C6H9NO","HMDB37863","http://www.hmdb.ca/metabolites/HMDB37863",null,"InChI=1S/C6H9NO/c1-3-6-5(2)7-4-8-6/h4H,3H2,1-2H3","ZLLASJMIAQWDJH-UHFFFAOYSA-N",{"$nulls":6},111.068413908,"5-Ethyl-4-methyloxazole","InChI=1S/C6H9NO/c1-3-6-5(2)7-4-8-6/h4H,3H2,1-2H3","ZLLASJMIAQWDJH-UHFFFAOYSA-N","InChI=1S/C6H9NO/c1-3-6-5(2)7-4-8-6/h4H,3H2,1-2H3","ZLLASJMIAQWDJH-UHFFFAOYSA-N",0,1,0,207286,"http://pubchem.ncbi.nlm.nih.gov/compound/207286","hmdb","5-Ethyl-4-methyloxazole///Oxazole, 5-ethyl-4-methyl-///5-ethyl-4-methyl-1,3-oxazole///BRN 0970362///29584-92-7///AC1L4ICE///Oxazole, 5-ethyl-4-methyl///SCHEMBL2628604///ZLLASJMIAQWDJH-UHFFFAOYSA-N///OXAZOLE,5-ETHYL-4-METHYL-///HE332658///LS-100188",null,154819,{"$nulls":3},"C6H9NO","HMDB37863","http://www.hmdb.ca/metabolites/HMDB37863",null,"InChI=1S/C6H9NO/c1-3-6-5(2)7-4-8-6/h4H,3H2,1-2H3","ZLLASJMIAQWDJH-UHFFFAOYSA-N",{"$nulls":6},111.068413908,"5-Ethyl-4-methyloxazole","InChI=1S/C6H9NO/c1-3-6-5(2)7-4-8-6/h4H,3H2,1-2H3","ZLLASJMIAQWDJH-UHFFFAOYSA-N","InChI=1S/C6H9NO/c1-3-6-5(2)7-4-8-6/h4H,3H2,1-2H3","ZLLASJMIAQWDJH-UHFFFAOYSA-N",0,1,0,207286,"http://pubchem.ncbi.nlm.nih.gov/compound/207286","hmdb","5-Ethyl-4-methyloxazole///Oxazole, 5-ethyl-4-methyl-///5-ethyl-4-methyl-1,3-oxazole///BRN 0970362///29584-92-7///AC1L4ICE///Oxazole, 5-ethyl-4-methyl///SCHEMBL2628604///ZLLASJMIAQWDJH-UHFFFAOYSA-N///OXAZOLE,5-ETHYL-4-METHYL-///HE332658///LS-100188",null,2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
[134,3.3122372,2201957,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039608001708984, 9687.9365234375), (54.202701568603516, 1559.85791015625), (56.965785980224609, 14122.9013671875), (62.532733917236328, 1581.52294921875), (74.938308715820312, 7822.90771484375), (79.055007934570312, 73906.1640625), (87.517860412597656, 2309.410888671875), (87.748542785644531, 1618.0731201171875), (88.022293090820312, 13589.7900390625), (89.002540588378906, 14296.6728515625), (89.503433227539062, 11058.251953125), (90.001380920410156, 50609.484375), (90.020210266113281, 2084.555908203125), (91.001167297363281, 11609.970703125), (91.023330688476562, 10250.9853515625), (92.948295593261719, 1896.3978271484375), (93.411781311035156, 1793.216552734375), (95.049949645996094, 2822.45068359375), (98.007583618164062, 7094.11181640625), (98.508766174316406, 9458.79296875), (99.006500244140625, 36420.66015625), (100.00632476806641, 8715.8759765625), (100.02813720703125, 1908.896484375), (101.01165008544922, 2340.271484375), (101.50909423828125, 11956.17578125), (102.50909423828125, 4006.5546875), (105.04518890380859, 2057.6396484375), (106.03257751464844, 3263.539794921875), (106.06560516357422, 373305.5), (107.04910278320312, 2128.173095703125), (107.06896209716797, 12784.58203125), (110.51432037353516, 1847.1416015625), (111.51441955566406, 1914.2020263671875), (115.96440887451172, 8402.830078125), (116.05368041992188, 2143.818115234375), (117.95996856689453, 2463.17919921875), (119.95748901367188, 10939.4423828125), (133.97470092773438, 1871.3638916015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JXDFEQONERDKSS-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.19744061708E-5,"d":"2.20E-05"},"JXDFEQONERDKSS-UHFFFAOYSA-N",58551,"CHEBI:31280///CHEBI:59170","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31280///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59170","Pyrazole in which a hydrogen adjacent to one of the nitrogen atoms is substituted by a 2-aminoethyl group. It is a histamine H2-receptor agonist used clinically to test gastric secretory function.///The dihydrochloride salt of betazole.","C5H9N3","HMDB14417","http://www.hmdb.ca/metabolites/HMDB14417",null,"InChI=1S/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)","JXDFEQONERDKSS-UHFFFAOYSA-N",{"$nulls":6},111.079647288,"BETAZOLE","InChI=1S/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)","JXDFEQONERDKSS-UHFFFAOYSA-N","InChI=1S/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)","JXDFEQONERDKSS-UHFFFAOYSA-N",0,1,0,7741,"http://pubchem.ncbi.nlm.nih.gov/compound/7741","chebi///wikidata///hmdb","BETAZOLE///Ametazole///1H-Pyrazole-3-ethanamine///3-(2-Aminoethyl)pyrazole///2-(1H-pyrazol-5-yl)ethanamine///Betazolo [DCIT]///Betazolum///Betazol///Betazol [INN-Spanish]///Betazolum [INN-Latin]///105-20-4///Histalog///Betazole [INN]///2-(3-Pyrazolyl)ethylamine///Betazolo///2-(1H-Pyrazol-3-yl)ethanamine///3-(beta-aminoethyl)pyrazole///Prestwick-01E04///UNII-1C065P542O///CHEBI:59170///AC1Q4WVG///Prestwick0_000043///Prestwick1_000043///Prestwick2_000043///Prestwick3_000043///EINECS 203-278-3///Lilly 96791///AC1L1PG3///BSPBio_000165///SPBio_002086///BPBio1_000183///138-92-1 (di-hydrochloride)///JXDFEQONERDKSS-UHFFFAOYSA-N///2-(1H-Pyrazol-3-yl)-ethylamine///2-(1H-pyrazol-5-yl)ethan-1-amine///AR-1H9721///DB00272///NCGC00016995-01///NCGC00016995-02///LS-171948///AB00514680///L000831///Histalogreg///CID7741///3-Aminoethylpyrazole///SCHEMBL157155///GTPL7126///Pyrazole, 3-(2-aminoethyl)-///ZINC1028///CHEMBL1201323///CTK0I1357///2-(1H-Pyrazol-3-yl)ethanamine #///1009AJ///DAP001081///2-(1H-pyrazol-3-yl)ethan-1-amine///AKOS005362497///AKOS009209017///1C065P542O///AB60568///MCULE-6411210232///AJ-07952///AK105476///BP-10560///KB-220235///R4823///Y-6432",null,58551,"CHEBI:31280///CHEBI:59170","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31280///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59170","Pyrazole in which a hydrogen adjacent to one of the nitrogen atoms is substituted by a 2-aminoethyl group. It is a histamine H2-receptor agonist used clinically to test gastric secretory function.///The dihydrochloride salt of betazole.","C5H9N3","HMDB14417","http://www.hmdb.ca/metabolites/HMDB14417",null,"InChI=1S/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)","JXDFEQONERDKSS-UHFFFAOYSA-N",{"$nulls":6},111.079647288,"BETAZOLE","InChI=1S/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)","JXDFEQONERDKSS-UHFFFAOYSA-N","InChI=1S/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)","JXDFEQONERDKSS-UHFFFAOYSA-N",0,1,0,7741,"http://pubchem.ncbi.nlm.nih.gov/compound/7741","chebi///wikidata///hmdb","BETAZOLE///Ametazole///1H-Pyrazole-3-ethanamine///3-(2-Aminoethyl)pyrazole///2-(1H-pyrazol-5-yl)ethanamine///Betazolo [DCIT]///Betazolum///Betazol///Betazol [INN-Spanish]///Betazolum [INN-Latin]///105-20-4///Histalog///Betazole [INN]///2-(3-Pyrazolyl)ethylamine///Betazolo///2-(1H-Pyrazol-3-yl)ethanamine///3-(beta-aminoethyl)pyrazole///Prestwick-01E04///UNII-1C065P542O///CHEBI:59170///AC1Q4WVG///Prestwick0_000043///Prestwick1_000043///Prestwick2_000043///Prestwick3_000043///EINECS 203-278-3///Lilly 96791///AC1L1PG3///BSPBio_000165///SPBio_002086///BPBio1_000183///138-92-1 (di-hydrochloride)///JXDFEQONERDKSS-UHFFFAOYSA-N///2-(1H-Pyrazol-3-yl)-ethylamine///2-(1H-pyrazol-5-yl)ethan-1-amine///AR-1H9721///DB00272///NCGC00016995-01///NCGC00016995-02///LS-171948///AB00514680///L000831///Histalogreg///CID7741///3-Aminoethylpyrazole///SCHEMBL157155///GTPL7126///Pyrazole, 3-(2-aminoethyl)-///ZINC1028///CHEMBL1201323///CTK0I1357///2-(1H-Pyrazol-3-yl)ethanamine #///1009AJ///DAP001081///2-(1H-pyrazol-3-yl)ethan-1-amine///AKOS005362497///AKOS009209017///1C065P542O///AB60568///MCULE-6411210232///AJ-07952///AK105476///BP-10560///KB-220235///R4823///Y-6432",null,2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
[134,3.3122372,2201957,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039608001708984, 9687.9365234375), (54.202701568603516, 1559.85791015625), (56.965785980224609, 14122.9013671875), (62.532733917236328, 1581.52294921875), (74.938308715820312, 7822.90771484375), (79.055007934570312, 73906.1640625), (87.517860412597656, 2309.410888671875), (87.748542785644531, 1618.0731201171875), (88.022293090820312, 13589.7900390625), (89.002540588378906, 14296.6728515625), (89.503433227539062, 11058.251953125), (90.001380920410156, 50609.484375), (90.020210266113281, 2084.555908203125), (91.001167297363281, 11609.970703125), (91.023330688476562, 10250.9853515625), (92.948295593261719, 1896.3978271484375), (93.411781311035156, 1793.216552734375), (95.049949645996094, 2822.45068359375), (98.007583618164062, 7094.11181640625), (98.508766174316406, 9458.79296875), (99.006500244140625, 36420.66015625), (100.00632476806641, 8715.8759765625), (100.02813720703125, 1908.896484375), (101.01165008544922, 2340.271484375), (101.50909423828125, 11956.17578125), (102.50909423828125, 4006.5546875), (105.04518890380859, 2057.6396484375), (106.03257751464844, 3263.539794921875), (106.06560516357422, 373305.5), (107.04910278320312, 2128.173095703125), (107.06896209716797, 12784.58203125), (110.51432037353516, 1847.1416015625), (111.51441955566406, 1914.2020263671875), (115.96440887451172, 8402.830078125), (116.05368041992188, 2143.818115234375), (117.95996856689453, 2463.17919921875), (119.95748901367188, 10939.4423828125), (133.97470092773438, 1871.3638916015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NTYJJOPFIAHURM-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.09871880264E-5,"d":"1.10E-05"},"NTYJJOPFIAHURM-UHFFFAOYSA-N",83865,"CHEBI:51193///CHEBI:18295///CHEBI:58432","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51193///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18295///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58432","A phosphate salt that is the diphosphate salt of histamine.///An ammonium ion that is the conjugate acid of histamine protonated on the side-chain nitrogen.///A 1H-imidazol-4-yl group substituted at position C-4 by a 2-aminoethyl group.","C5H9N3","HMDB14805///HMDB60263///HMDB00870","http://www.hmdb.ca/metabolites/HMDB14805///http://www.hmdb.ca/metabolites/HMDB60263///http://www.hmdb.ca/metabolites/HMDB00870",null,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","NTYJJOPFIAHURM-UHFFFAOYSA-N",null,"C00388","http://www.genome.jp/dbget-bin/www_bget?C00388",null,null,"HISTAMINE",111.079647288,"histamine","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","NTYJJOPFIAHURM-UHFFFAOYSA-N","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","NTYJJOPFIAHURM-UHFFFAOYSA-N",0,1,0,774,"http://pubchem.ncbi.nlm.nih.gov/compound/774","chebi///msmls///wikidata///metacyc///hmdb","histamine///2-(1H-imidazol-5-yl)ethanamine///51-45-6///Ergotidine///2-(4-Imidazolyl)ethylamine///Ergamine///Theramine///Eramin///1H-Imidazole-4-ethanamine///5-Imidazoleethylamine///Free histamine///2-(1H-Imidazol-4-yl)ethanamine///2-Imidazol-4-ylethylamine///beta-Aminoethylimidazole///4-(2-Aminoethyl)-1H-imidazole///Imidazole-4-ethylamine///beta-Aminoethylglyoxaline///4-Imidazoleethylamine///L-histamine///beta-Imidazolyl-4-ethylamine///Ethylamine, 2-imidazol-4-yl-///2-(1H-imidazol-4-yl)ethan-1-amine///Imidazole, 4-(2-aminoethyl)-///1H-Imidazole-5-ethanamine///Histamine, Free Base///Istamina///65592-96-3///Histamine Base///beta-aminothethylglyoxaline///L-Histamin base///[3H]histamine///4-(2-Aminoethyl)imidazole///peremin///Histamine [USAN]///Istamina [Italian]///2-(1H-Imidazol-4-yl)ethylamine///2-(3H-Imidazol-4-yl)-ethylamine///CHEMBL90///NSC 33792///b-Imidazolyl-4-ethylamine///2-(4-Imidazolyl)ethanamine///2-[4-Imidazolyl]ethylamine///2-imidazol-4-yl-Ethylamine///Histamin///CCRIS 6535///.beta.-Imidazolyl-4-ethylamine///CHEBI:18295///HSDB 3338///2-(1H-Imidazol-5-yl)ethylamine///NTYJJOPFIAHURM-UHFFFAOYSA-N",null,83865,"CHEBI:51193///CHEBI:18295///CHEBI:58432","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51193///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18295///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58432","A phosphate salt that is the diphosphate salt of histamine.///An ammonium ion that is the conjugate acid of histamine protonated on the side-chain nitrogen.///A 1H-imidazol-4-yl group substituted at position C-4 by a 2-aminoethyl group.","C5H9N3","HMDB14805///HMDB60263///HMDB00870","http://www.hmdb.ca/metabolites/HMDB14805///http://www.hmdb.ca/metabolites/HMDB60263///http://www.hmdb.ca/metabolites/HMDB00870",null,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","NTYJJOPFIAHURM-UHFFFAOYSA-N",null,"C00388","http://www.genome.jp/dbget-bin/www_bget?C00388",null,null,"HISTAMINE",111.079647288,"histamine","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","NTYJJOPFIAHURM-UHFFFAOYSA-N","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","NTYJJOPFIAHURM-UHFFFAOYSA-N",0,1,0,774,"http://pubchem.ncbi.nlm.nih.gov/compound/774","chebi///msmls///wikidata///metacyc///hmdb","histamine///2-(1H-imidazol-5-yl)ethanamine///51-45-6///Ergotidine///2-(4-Imidazolyl)ethylamine///Ergamine///Theramine///Eramin///1H-Imidazole-4-ethanamine///5-Imidazoleethylamine///Free histamine///2-(1H-Imidazol-4-yl)ethanamine///2-Imidazol-4-ylethylamine///beta-Aminoethylimidazole///4-(2-Aminoethyl)-1H-imidazole///Imidazole-4-ethylamine///beta-Aminoethylglyoxaline///4-Imidazoleethylamine///L-histamine///beta-Imidazolyl-4-ethylamine///Ethylamine, 2-imidazol-4-yl-///2-(1H-imidazol-4-yl)ethan-1-amine///Imidazole, 4-(2-aminoethyl)-///1H-Imidazole-5-ethanamine///Histamine, Free Base///Istamina///65592-96-3///Histamine Base///beta-aminothethylglyoxaline///L-Histamin base///[3H]histamine///4-(2-Aminoethyl)imidazole///peremin///Histamine [USAN]///Istamina [Italian]///2-(1H-Imidazol-4-yl)ethylamine///2-(3H-Imidazol-4-yl)-ethylamine///CHEMBL90///NSC 33792///b-Imidazolyl-4-ethylamine///2-(4-Imidazolyl)ethanamine///2-[4-Imidazolyl]ethylamine///2-imidazol-4-yl-Ethylamine///Histamin///CCRIS 6535///.beta.-Imidazolyl-4-ethylamine///CHEBI:18295///HSDB 3338///2-(1H-Imidazol-5-yl)ethylamine///NTYJJOPFIAHURM-UHFFFAOYSA-N",null,2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
[134,3.3185361,2271937.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.687973022460938, 1686.9765625), (53.039577484130859, 15637.884765625), (56.050533294677734, 1789.0465087890625), (56.965793609619141, 15942.1298828125), (59.000152587890625, 1395.6204833984375), (59.991218566894531, 8890.580078125), (71.030067443847656, 10183.2353515625), (74.060653686523438, 2598.90478515625), (74.938308715820312, 13808.2744140625), (78.047477722167969, 1551.3839111328125), (78.512344360351562, 1551.8875732421875), (79.055007934570312, 160019.296875), (80.050376892089844, 2077.556396484375), (80.058135986328125, 2351.423828125), (80.996238708496094, 1967.6236572265625), (88.0223388671875, 14141.6318359375), (89.002639770507812, 9894.7236328125), (89.039321899414062, 2392.807373046875), (89.503555297851562, 8736.23046875), (90.001365661621094, 70407.7109375), (90.006576538085938, 3112.380615234375), (90.503135681152344, 2725.2099609375), (91.001289367675781, 14080.1982421875), (92.948760986328125, 8072.91357421875), (95.049858093261719, 8452.9130859375), (96.045013427734375, 2618.118408203125), (98.007957458496094, 10730.802734375), (98.508865356445312, 12783.44140625), (99.006607055664062, 54528.05078125), (99.012710571289062, 2980.146728515625), (100.00656127929688, 18357.193359375), (101.01109313964844, 2694.507568359375), (101.50945281982422, 11891.521484375), (102.50919342041016, 7456.35205078125), (106.03256988525391, 8040.20263671875), (106.06565093994141, 365505.65625), (107.06899261474609, 11732.078125), (110.51459503173828, 3458.35107421875), (115.96471405029297, 7781.6572265625), (116.05333709716797, 2301.614501953125), (117.95999908447266, 8049.08984375), (119.95736694335938, 25775.41796875), (120.96536254882812, 6722.990234375), (121.95680999755859, 3536.485595703125), (122.965087890625, 2538.665771484375), (133.97549438476562, 2319.615234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_HEQOQFYJHRGZCD-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000140568564088,"HEQOQFYJHRGZCD-UHFFFAOYSA-N",40673,"CHEBI:15569///CHEBI:57415","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15569///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57415","Conjugate base of N-(carboxyaminomethyl)urea.","C3H7N3O3",{"$nulls":3},"InChI=1S/C3H7N3O3/c4-2(7)5-1-6-3(8)9/h6H,1H2,(H,8,9)(H3,4,5,7)","HEQOQFYJHRGZCD-UHFFFAOYSA-N",{"$nulls":5},"CPD-14173",133.048741084,"ureidomethylcarbamic acid","InChI=1S/C3H7N3O3/c4-2(7)5-1-6-3(8)9/h6H,1H2,(H,8,9)(H3,4,5,7)","HEQOQFYJHRGZCD-UHFFFAOYSA-N","InChI=1S/C3H7N3O3/c4-2(7)5-1-6-3(8)9/h6H,1H2,(H,8,9)(H3,4,5,7)","HEQOQFYJHRGZCD-UHFFFAOYSA-N",0,1,0,440998,"http://pubchem.ncbi.nlm.nih.gov/compound/440998","chebi///metacyc","ureidomethylcarbamic acid///N-(Carboxyaminomethyl)urea///(carbamoylamino)methylcarbamic acid///[(aminocarbonyl)amino]methylcarbamic acid///AC1L9AD4///CHEBI:15569///C06382",null,40673,"CHEBI:15569///CHEBI:57415","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15569///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57415","Conjugate base of N-(carboxyaminomethyl)urea.","C3H7N3O3",{"$nulls":3},"InChI=1S/C3H7N3O3/c4-2(7)5-1-6-3(8)9/h6H,1H2,(H,8,9)(H3,4,5,7)","HEQOQFYJHRGZCD-UHFFFAOYSA-N",{"$nulls":5},"CPD-14173",133.048741084,"ureidomethylcarbamic acid","InChI=1S/C3H7N3O3/c4-2(7)5-1-6-3(8)9/h6H,1H2,(H,8,9)(H3,4,5,7)","HEQOQFYJHRGZCD-UHFFFAOYSA-N","InChI=1S/C3H7N3O3/c4-2(7)5-1-6-3(8)9/h6H,1H2,(H,8,9)(H3,4,5,7)","HEQOQFYJHRGZCD-UHFFFAOYSA-N",0,1,0,440998,"http://pubchem.ncbi.nlm.nih.gov/compound/440998","chebi///metacyc","ureidomethylcarbamic acid///N-(Carboxyaminomethyl)urea///(carbamoylamino)methylcarbamic acid///[(aminocarbonyl)amino]methylcarbamic acid///AC1L9AD4///CHEBI:15569///C06382",null,2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
[134,3.3185361,2271937.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.687973022460938, 1686.9765625), (53.039577484130859, 15637.884765625), (56.050533294677734, 1789.0465087890625), (56.965793609619141, 15942.1298828125), (59.000152587890625, 1395.6204833984375), (59.991218566894531, 8890.580078125), (71.030067443847656, 10183.2353515625), (74.060653686523438, 2598.90478515625), (74.938308715820312, 13808.2744140625), (78.047477722167969, 1551.3839111328125), (78.512344360351562, 1551.8875732421875), (79.055007934570312, 160019.296875), (80.050376892089844, 2077.556396484375), (80.058135986328125, 2351.423828125), (80.996238708496094, 1967.6236572265625), (88.0223388671875, 14141.6318359375), (89.002639770507812, 9894.7236328125), (89.039321899414062, 2392.807373046875), (89.503555297851562, 8736.23046875), (90.001365661621094, 70407.7109375), (90.006576538085938, 3112.380615234375), (90.503135681152344, 2725.2099609375), (91.001289367675781, 14080.1982421875), (92.948760986328125, 8072.91357421875), (95.049858093261719, 8452.9130859375), (96.045013427734375, 2618.118408203125), (98.007957458496094, 10730.802734375), (98.508865356445312, 12783.44140625), (99.006607055664062, 54528.05078125), (99.012710571289062, 2980.146728515625), (100.00656127929688, 18357.193359375), (101.01109313964844, 2694.507568359375), (101.50945281982422, 11891.521484375), (102.50919342041016, 7456.35205078125), (106.03256988525391, 8040.20263671875), (106.06565093994141, 365505.65625), (107.06899261474609, 11732.078125), (110.51459503173828, 3458.35107421875), (115.96471405029297, 7781.6572265625), (116.05333709716797, 2301.614501953125), (117.95999908447266, 8049.08984375), (119.95736694335938, 25775.41796875), (120.96536254882812, 6722.990234375), (121.95680999755859, 3536.485595703125), (122.965087890625, 2538.665771484375), (133.97549438476562, 2319.615234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_VTFWFHCECSOPSX-PVQJCKRUSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000140568564088,"VTFWFHCECSOPSX-PVQJCKRUSA-N",130576,"CHEBI:59947","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59947","The zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of (S)-2-ureidoglycine.","C3H7N3O3",{"$nulls":3},"InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/t1-/m1/s1","VTFWFHCECSOPSX-PVQJCKRUSA-N",{"$nulls":6},133.048741084,"(S)-2-ureidoglycine zwitterion","InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)","VTFWFHCECSOPSX-UHFFFAOYSA-N","InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/t1-/m1/s1","VTFWFHCECSOPSX-PVQJCKRUSA-N",0,1,0,null,null,"chebi","(S)-2-azaniumyl-2-(carbamoylamino)acetate///(S)-2-ureidoglycine///(S)-ammonio(carbamoylamino)acetate",null,130576,"CHEBI:59947","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59947","The zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of (S)-2-ureidoglycine.","C3H7N3O3",{"$nulls":3},"InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/t1-/m1/s1","VTFWFHCECSOPSX-PVQJCKRUSA-N",{"$nulls":6},133.048741084,"(S)-2-ureidoglycine zwitterion","InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)","VTFWFHCECSOPSX-UHFFFAOYSA-N","InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/t1-/m1/s1","VTFWFHCECSOPSX-PVQJCKRUSA-N",0,1,0,null,null,"chebi","(S)-2-azaniumyl-2-(carbamoylamino)acetate///(S)-2-ureidoglycine///(S)-ammonio(carbamoylamino)acetate",null,2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
[134,3.3185361,2271937.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.687973022460938, 1686.9765625), (53.039577484130859, 15637.884765625), (56.050533294677734, 1789.0465087890625), (56.965793609619141, 15942.1298828125), (59.000152587890625, 1395.6204833984375), (59.991218566894531, 8890.580078125), (71.030067443847656, 10183.2353515625), (74.060653686523438, 2598.90478515625), (74.938308715820312, 13808.2744140625), (78.047477722167969, 1551.3839111328125), (78.512344360351562, 1551.8875732421875), (79.055007934570312, 160019.296875), (80.050376892089844, 2077.556396484375), (80.058135986328125, 2351.423828125), (80.996238708496094, 1967.6236572265625), (88.0223388671875, 14141.6318359375), (89.002639770507812, 9894.7236328125), (89.039321899414062, 2392.807373046875), (89.503555297851562, 8736.23046875), (90.001365661621094, 70407.7109375), (90.006576538085938, 3112.380615234375), (90.503135681152344, 2725.2099609375), (91.001289367675781, 14080.1982421875), (92.948760986328125, 8072.91357421875), (95.049858093261719, 8452.9130859375), (96.045013427734375, 2618.118408203125), (98.007957458496094, 10730.802734375), (98.508865356445312, 12783.44140625), (99.006607055664062, 54528.05078125), (99.012710571289062, 2980.146728515625), (100.00656127929688, 18357.193359375), (101.01109313964844, 2694.507568359375), (101.50945281982422, 11891.521484375), (102.50919342041016, 7456.35205078125), (106.03256988525391, 8040.20263671875), (106.06565093994141, 365505.65625), (107.06899261474609, 11732.078125), (110.51459503173828, 3458.35107421875), (115.96471405029297, 7781.6572265625), (116.05333709716797, 2301.614501953125), (117.95999908447266, 8049.08984375), (119.95736694335938, 25775.41796875), (120.96536254882812, 6722.990234375), (121.95680999755859, 3536.485595703125), (122.965087890625, 2538.665771484375), (133.97549438476562, 2319.615234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_VTFWFHCECSOPSX-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000140568564088,"VTFWFHCECSOPSX-UHFFFAOYSA-N",130541,"CHEBI:16282///CHEBI:57714","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16282///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57714","Allantoic acid in which one of the aminocarbonyl groups is replaced by hydrogen.///The zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 2-ureidoglycine.","C3H7N3O3",{"$nulls":3},"InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)","VTFWFHCECSOPSX-UHFFFAOYSA-N",{"$nulls":6},133.048741084,"(+-)-2-ureidoglycine","InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)","VTFWFHCECSOPSX-UHFFFAOYSA-N","InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)","VTFWFHCECSOPSX-UHFFFAOYSA-N",0,1,0,439649,"http://pubchem.ncbi.nlm.nih.gov/compound/439649","chebi","(+-)-2-ureidoglycine///2-(carbamoylamino)glycine///amino(carbamoylamino)acetic acid///(+-)-2-(carbamoylamino)glycine///ureidoglycine///(+-)-amino(carbamoylamino)acetic acid///2-ureidoglycine///AC1L97RE///CHEBI:16282///2-amino-2-(carbamoylamino)acetic acid",null,130541,"CHEBI:16282///CHEBI:57714","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16282///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57714","Allantoic acid in which one of the aminocarbonyl groups is replaced by hydrogen.///The zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 2-ureidoglycine.","C3H7N3O3",{"$nulls":3},"InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)","VTFWFHCECSOPSX-UHFFFAOYSA-N",{"$nulls":6},133.048741084,"(+-)-2-ureidoglycine","InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)","VTFWFHCECSOPSX-UHFFFAOYSA-N","InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)","VTFWFHCECSOPSX-UHFFFAOYSA-N",0,1,0,439649,"http://pubchem.ncbi.nlm.nih.gov/compound/439649","chebi","(+-)-2-ureidoglycine///2-(carbamoylamino)glycine///amino(carbamoylamino)acetic acid///(+-)-2-(carbamoylamino)glycine///ureidoglycine///(+-)-amino(carbamoylamino)acetic acid///2-ureidoglycine///AC1L97RE///CHEBI:16282///2-amino-2-(carbamoylamino)acetic acid",null,2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
[134,3.3185361,2271937.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.687973022460938, 1686.9765625), (53.039577484130859, 15637.884765625), (56.050533294677734, 1789.0465087890625), (56.965793609619141, 15942.1298828125), (59.000152587890625, 1395.6204833984375), (59.991218566894531, 8890.580078125), (71.030067443847656, 10183.2353515625), (74.060653686523438, 2598.90478515625), (74.938308715820312, 13808.2744140625), (78.047477722167969, 1551.3839111328125), (78.512344360351562, 1551.8875732421875), (79.055007934570312, 160019.296875), (80.050376892089844, 2077.556396484375), (80.058135986328125, 2351.423828125), (80.996238708496094, 1967.6236572265625), (88.0223388671875, 14141.6318359375), (89.002639770507812, 9894.7236328125), (89.039321899414062, 2392.807373046875), (89.503555297851562, 8736.23046875), (90.001365661621094, 70407.7109375), (90.006576538085938, 3112.380615234375), (90.503135681152344, 2725.2099609375), (91.001289367675781, 14080.1982421875), (92.948760986328125, 8072.91357421875), (95.049858093261719, 8452.9130859375), (96.045013427734375, 2618.118408203125), (98.007957458496094, 10730.802734375), (98.508865356445312, 12783.44140625), (99.006607055664062, 54528.05078125), (99.012710571289062, 2980.146728515625), (100.00656127929688, 18357.193359375), (101.01109313964844, 2694.507568359375), (101.50945281982422, 11891.521484375), (102.50919342041016, 7456.35205078125), (106.03256988525391, 8040.20263671875), (106.06565093994141, 365505.65625), (107.06899261474609, 11732.078125), (110.51459503173828, 3458.35107421875), (115.96471405029297, 7781.6572265625), (116.05333709716797, 2301.614501953125), (117.95999908447266, 8049.08984375), (119.95736694335938, 25775.41796875), (120.96536254882812, 6722.990234375), (121.95680999755859, 3536.485595703125), (122.965087890625, 2538.665771484375), (133.97549438476562, 2319.615234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VTFWFHCECSOPSX-SFOWXEAESA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000140981648144,"VTFWFHCECSOPSX-SFOWXEAESA-N",130584,"CHEBI:59945","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59945","The (2S)-enantiomer of 2-ureidoglycine.","C3H7N3O3",{"$nulls":3},"InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/t1-/m0/s1","VTFWFHCECSOPSX-SFOWXEAESA-N",null,"C02091","http://www.genome.jp/dbget-bin/www_bget?C02091",null,null,"CPD0-2298",133.048741084,"(2S)-ureidoglycine","InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)","VTFWFHCECSOPSX-UHFFFAOYSA-N","InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/t1-/m0/s1","VTFWFHCECSOPSX-SFOWXEAESA-N",0,1,0,45479615,"http://pubchem.ncbi.nlm.nih.gov/compound/45479615","chebi///metacyc","(2S)-ureidoglycine///(2S)-(carbamoylamino)glycine///(2S)-amino(carbamoylamino)acetic acid///(2S)-amino(carbamoylamino)ethanoic acid///(S)-Ureidoglycine///CHEBI:59945///C02091",null,130584,"CHEBI:59945","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59945","The (2S)-enantiomer of 2-ureidoglycine.","C3H7N3O3",{"$nulls":3},"InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/t1-/m0/s1","VTFWFHCECSOPSX-SFOWXEAESA-N",null,"C02091","http://www.genome.jp/dbget-bin/www_bget?C02091",null,null,"CPD0-2298",133.048741084,"(2S)-ureidoglycine","InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)","VTFWFHCECSOPSX-UHFFFAOYSA-N","InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/t1-/m0/s1","VTFWFHCECSOPSX-SFOWXEAESA-N",0,1,0,45479615,"http://pubchem.ncbi.nlm.nih.gov/compound/45479615","chebi///metacyc","(2S)-ureidoglycine///(2S)-(carbamoylamino)glycine///(2S)-amino(carbamoylamino)acetic acid///(2S)-amino(carbamoylamino)ethanoic acid///(S)-Ureidoglycine///CHEBI:59945///C02091",null,2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
[134,3.3185361,2271937.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.687973022460938, 1686.9765625), (53.039577484130859, 15637.884765625), (56.050533294677734, 1789.0465087890625), (56.965793609619141, 15942.1298828125), (59.000152587890625, 1395.6204833984375), (59.991218566894531, 8890.580078125), (71.030067443847656, 10183.2353515625), (74.060653686523438, 2598.90478515625), (74.938308715820312, 13808.2744140625), (78.047477722167969, 1551.3839111328125), (78.512344360351562, 1551.8875732421875), (79.055007934570312, 160019.296875), (80.050376892089844, 2077.556396484375), (80.058135986328125, 2351.423828125), (80.996238708496094, 1967.6236572265625), (88.0223388671875, 14141.6318359375), (89.002639770507812, 9894.7236328125), (89.039321899414062, 2392.807373046875), (89.503555297851562, 8736.23046875), (90.001365661621094, 70407.7109375), (90.006576538085938, 3112.380615234375), (90.503135681152344, 2725.2099609375), (91.001289367675781, 14080.1982421875), (92.948760986328125, 8072.91357421875), (95.049858093261719, 8452.9130859375), (96.045013427734375, 2618.118408203125), (98.007957458496094, 10730.802734375), (98.508865356445312, 12783.44140625), (99.006607055664062, 54528.05078125), (99.012710571289062, 2980.146728515625), (100.00656127929688, 18357.193359375), (101.01109313964844, 2694.507568359375), (101.50945281982422, 11891.521484375), (102.50919342041016, 7456.35205078125), (106.03256988525391, 8040.20263671875), (106.06565093994141, 365505.65625), (107.06899261474609, 11732.078125), (110.51459503173828, 3458.35107421875), (115.96471405029297, 7781.6572265625), (116.05333709716797, 2301.614501953125), (117.95999908447266, 8049.08984375), (119.95736694335938, 25775.41796875), (120.96536254882812, 6722.990234375), (121.95680999755859, 3536.485595703125), (122.965087890625, 2538.665771484375), (133.97549438476562, 2319.615234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_MGYGFNQQGAQEON-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0390643483905,"MGYGFNQQGAQEON-UHFFFAOYSA-N",74047,"CHEBI:53732","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:53732","An isocyanate comprising a benzene core with isocyanato and methyl substituents para to each other.","C8H7NO",{"$nulls":3},"InChI=1S/C8H7NO/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3","MGYGFNQQGAQEON-UHFFFAOYSA-N",{"$nulls":6},133.052763844,"p-Tolyl isocyanate","InChI=1S/C8H7NO/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3","MGYGFNQQGAQEON-UHFFFAOYSA-N","InChI=1S/C8H7NO/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3","MGYGFNQQGAQEON-UHFFFAOYSA-N",0,1,0,69325,"http://pubchem.ncbi.nlm.nih.gov/compound/69325","chebi","p-Tolyl isocyanate///4-Tolyl isocyanate///4-Methylphenyl isocyanate///622-58-2///1-Isocyanato-4-methylbenzene///p-Isocyanatotoluene///4-Isocyanatotoluene///p-Methylphenyl isocyanate///p-Toluene isocyanate///p-tolylisocyanate///Benzene, 1-isocyanato-4-methyl-///p-tolylmonoisocyanate///p-TMI///Isocyanic Acid p-Tolyl Ester///1-isocyanato-4-methyl-benzene///4-Tol-NCO///para-tolyl monoisocyanate///4-Tolylisocyanate///Isocyanic acid, p-tolyl ester///4-methylphenylisocyanate///374675-64-6///CHEBI:53732///MGYGFNQQGAQEON-UHFFFAOYSA-N///EINECS 210-743-4///SBB061737///4-methylbenzenisocyanate///AI3-28256///Isocyanic acid, p-tolyl ester (7CI,8CI)///PTI///para-tolyl isocyanate///p-Tolyl isocyanat///p-tolyl-isocyanate///para-tolylisocyanate///p-methylphenylisocyanate///ACMC-1BBAP///paramethylphenylisocyanate///4-Methylphenylsisocyanate///AC1Q6BMC///4-methyl phenyl isocyanate///4-methyl-phenyl-isocyanate///Epitope ID:116221///AC1L2BM2///AC1Q2KJ5///SCHEMBL93286///4'-Methyl-2-cyano-biphenyl///4-Isocyanato-1-methylbenzene///143634_ALDRICH///Benzene,1-isocyanato-4-methyl-///CTK3I9931///4-Methylphenyl diiodomethylsulfone",null,74047,"CHEBI:53732","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:53732","An isocyanate comprising a benzene core with isocyanato and methyl substituents para to each other.","C8H7NO",{"$nulls":3},"InChI=1S/C8H7NO/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3","MGYGFNQQGAQEON-UHFFFAOYSA-N",{"$nulls":6},133.052763844,"p-Tolyl isocyanate","InChI=1S/C8H7NO/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3","MGYGFNQQGAQEON-UHFFFAOYSA-N","InChI=1S/C8H7NO/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3","MGYGFNQQGAQEON-UHFFFAOYSA-N",0,1,0,69325,"http://pubchem.ncbi.nlm.nih.gov/compound/69325","chebi","p-Tolyl isocyanate///4-Tolyl isocyanate///4-Methylphenyl isocyanate///622-58-2///1-Isocyanato-4-methylbenzene///p-Isocyanatotoluene///4-Isocyanatotoluene///p-Methylphenyl isocyanate///p-Toluene isocyanate///p-tolylisocyanate///Benzene, 1-isocyanato-4-methyl-///p-tolylmonoisocyanate///p-TMI///Isocyanic Acid p-Tolyl Ester///1-isocyanato-4-methyl-benzene///4-Tol-NCO///para-tolyl monoisocyanate///4-Tolylisocyanate///Isocyanic acid, p-tolyl ester///4-methylphenylisocyanate///374675-64-6///CHEBI:53732///MGYGFNQQGAQEON-UHFFFAOYSA-N///EINECS 210-743-4///SBB061737///4-methylbenzenisocyanate///AI3-28256///Isocyanic acid, p-tolyl ester (7CI,8CI)///PTI///para-tolyl isocyanate///p-Tolyl isocyanat///p-tolyl-isocyanate///para-tolylisocyanate///p-methylphenylisocyanate///ACMC-1BBAP///paramethylphenylisocyanate///4-Methylphenylsisocyanate///AC1Q6BMC///4-methyl phenyl isocyanate///4-methyl-phenyl-isocyanate///Epitope ID:116221///AC1L2BM2///AC1Q2KJ5///SCHEMBL93286///4'-Methyl-2-cyano-biphenyl///4-Isocyanato-1-methylbenzene///143634_ALDRICH///Benzene,1-isocyanato-4-methyl-///CTK3I9931///4-Methylphenyl diiodomethylsulfone",null,2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
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(alphaS)-///C02615///A829461///I14-40822",null,82201,"CHEBI:36941","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36941",null,"C8H7NO",{"$nulls":3},"InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m1/s1","NNICRUQPODTGRU-MRVPVSSYSA-N",null,"C02615","http://www.genome.jp/dbget-bin/www_bget?C02615",null,null,"CPD-12701",133.052763844,"(S)-Mandelonitrile","InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H","NNICRUQPODTGRU-UHFFFAOYSA-N","InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m1/s1","NNICRUQPODTGRU-MRVPVSSYSA-N",0,1,0,439767,"http://pubchem.ncbi.nlm.nih.gov/compound/439767","chebi///metacyc","(S)-Mandelonitrile///(S)-2-Hydroxy-2-phenylacetonitrile///28549-12-4///UNII-2K9VO6WZ5K///2K9VO6WZ5K///(S)-Benzaldehyde cyanohydrin///(S)-MANDELIC ACID NITRILE///(2S)-2-hydroxy-2-phenylacetonitrile///(S)-HYDROXY(PHENYL)ACETONITRILE///MNN///(-)-mandelonitrile///Mandelonitrile, (-)-///(S)-(-)-mandelonitrile///(S)-(+)-Mandelonitrile///SCHEMBL1820543///CHEBI:36941///CTK8C1064///AC1L9802///ZINC8100869///ANW-65815///(2R)-2-hydroxy-2-phenylacetonitrile///AKOS006278409///DB04737///(2S)-2-oxidanyl-2-phenyl-ethanenitrile///AK-87531///OR177945///TS-01716///(S)-(-)-2-Hydroxy-2-phenylacetonitrile///KB-211207///TC-154560///Benzeneacetonitrile, alpha-hydroxy-, (alphaS)-///C02615///A829461///I14-40822",null,2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
[134,3.3185361,2271937.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.687973022460938, 1686.9765625), (53.039577484130859, 15637.884765625), (56.050533294677734, 1789.0465087890625), (56.965793609619141, 15942.1298828125), (59.000152587890625, 1395.6204833984375), (59.991218566894531, 8890.580078125), (71.030067443847656, 10183.2353515625), (74.060653686523438, 2598.90478515625), (74.938308715820312, 13808.2744140625), (78.047477722167969, 1551.3839111328125), (78.512344360351562, 1551.8875732421875), (79.055007934570312, 160019.296875), (80.050376892089844, 2077.556396484375), (80.058135986328125, 2351.423828125), (80.996238708496094, 1967.6236572265625), (88.0223388671875, 14141.6318359375), (89.002639770507812, 9894.7236328125), (89.039321899414062, 2392.807373046875), (89.503555297851562, 8736.23046875), (90.001365661621094, 70407.7109375), (90.006576538085938, 3112.380615234375), (90.503135681152344, 2725.2099609375), (91.001289367675781, 14080.1982421875), (92.948760986328125, 8072.91357421875), (95.049858093261719, 8452.9130859375), (96.045013427734375, 2618.118408203125), (98.007957458496094, 10730.802734375), (98.508865356445312, 12783.44140625), (99.006607055664062, 54528.05078125), (99.012710571289062, 2980.146728515625), (100.00656127929688, 18357.193359375), (101.01109313964844, 2694.507568359375), (101.50945281982422, 11891.521484375), (102.50919342041016, 7456.35205078125), (106.03256988525391, 8040.20263671875), (106.06565093994141, 365505.65625), (107.06899261474609, 11732.078125), (110.51459503173828, 3458.35107421875), (115.96471405029297, 7781.6572265625), (116.05333709716797, 2301.614501953125), (117.95999908447266, 8049.08984375), (119.95736694335938, 25775.41796875), (120.96536254882812, 6722.990234375), (121.95680999755859, 3536.485595703125), (122.965087890625, 2538.665771484375), (133.97549438476562, 2319.615234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KEFOHTQURAOQPL-NSCUHMNNSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0173590305847,"KEFOHTQURAOQPL-NSCUHMNNSA-N",198550,null,null,"No description","C8H7NO",{"$nulls":3},"InChI=1S/C8H7NO/c1-2-3-4-5-6-7-8(9)10/h2-3H,1H3,(H2,9,10)/b3-2+","KEFOHTQURAOQPL-NSCUHMNNSA-N",{"$nulls":6},133.052763844,"Untitled","InChI=1S/C8H7NO/c1-2-3-4-5-6-7-8(9)10/h2-3H,1H3,(H2,9,10)","KEFOHTQURAOQPL-UHFFFAOYSA-N","InChI=1S/C8H7NO/c1-2-3-4-5-6-7-8(9)10/h2-3H,1H3,(H2,9,10)/b3-2+","KEFOHTQURAOQPL-NSCUHMNNSA-N",0,0,0,{"$nulls":5},198550,null,null,"No description","C8H7NO",{"$nulls":3},"InChI=1S/C8H7NO/c1-2-3-4-5-6-7-8(9)10/h2-3H,1H3,(H2,9,10)/b3-2+","KEFOHTQURAOQPL-NSCUHMNNSA-N",{"$nulls":6},133.052763844,"Untitled","InChI=1S/C8H7NO/c1-2-3-4-5-6-7-8(9)10/h2-3H,1H3,(H2,9,10)","KEFOHTQURAOQPL-UHFFFAOYSA-N","InChI=1S/C8H7NO/c1-2-3-4-5-6-7-8(9)10/h2-3H,1H3,(H2,9,10)/b3-2+","KEFOHTQURAOQPL-NSCUHMNNSA-N",0,0,0,{"$nulls":5},2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
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2598.90478515625), (74.938308715820312, 13808.2744140625), (78.047477722167969, 1551.3839111328125), (78.512344360351562, 1551.8875732421875), (79.055007934570312, 160019.296875), (80.050376892089844, 2077.556396484375), (80.058135986328125, 2351.423828125), (80.996238708496094, 1967.6236572265625), (88.0223388671875, 14141.6318359375), (89.002639770507812, 9894.7236328125), (89.039321899414062, 2392.807373046875), (89.503555297851562, 8736.23046875), (90.001365661621094, 70407.7109375), (90.006576538085938, 3112.380615234375), (90.503135681152344, 2725.2099609375), (91.001289367675781, 14080.1982421875), (92.948760986328125, 8072.91357421875), (95.049858093261719, 8452.9130859375), (96.045013427734375, 2618.118408203125), (98.007957458496094, 10730.802734375), (98.508865356445312, 12783.44140625), (99.006607055664062, 54528.05078125), (99.012710571289062, 2980.146728515625), (100.00656127929688, 18357.193359375), (101.01109313964844, 2694.507568359375), (101.50945281982422, 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4.","C8H7NO","HMDB29757","http://www.hmdb.ca/metabolites/HMDB29757",null,"InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2","AYKYOOPFBCOXSL-UHFFFAOYSA-N",null,"C03766","http://www.genome.jp/dbget-bin/www_bget?C03766",null,null,"CPD-1074",133.052763844,"4-Hydroxybenzyl cyanide","InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2","AYKYOOPFBCOXSL-UHFFFAOYSA-N","InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2","AYKYOOPFBCOXSL-UHFFFAOYSA-N",0,1,0,26548,"http://pubchem.ncbi.nlm.nih.gov/compound/26548","chebi///metacyc///hmdb","4-Hydroxybenzyl cyanide///4-Hydroxyphenylacetonitrile///14191-95-8///2-(4-hydroxyphenyl)acetonitrile///(4-Hydroxyphenyl)acetonitrile///p-Hydroxybenzyl cyanide///4-HYDROXYBENZYLCYANIDE///p-Hydroxyphenylacetonitrile///4-Hydroxybenzeneacetonitrile///Benzeneacetonitrile, 4-hydroxy-///Acetonitrile, (p-hydroxyphenyl)-///4-Hydroxy benzyl cyanide///PHBC///p-hydroxybenzylcyanide///4-Hydroxyphenylacetic acid nitrile///C8H7NO///2-(4-hydroxyphenyl)ethanenitrile///AYKYOOPFBCOXSL-UHFFFAOYSA-N///EINECS 238-046-0///NSC 76080///SBB063205///Benzeneacetonitrile, 4-hydroxy- (9CI)///BRN 1934470///ACETIC ACID,(4-HYDROXYPHENYL),NITRILE   4-HYDROXY-BENZYLCYANIDE///alpha-cyano-p-cresol///4-(Cyanomethyl)phenol///PubChem18614///para-hydroxybenzylcyanide///para-hydroxybenzyl cyanide///bmse000441///4-hydroxyphenyl acetonitrile///AC1L1BD9///AC1Q78TT///ACMC-1C50H///p-hydroxy phenyl acetonitrile///H21101_ALDRICH///KSC497C6L///SCHEMBL448467///UNII-18Q5J224RM///4-(hydroxy)phenyl acetonitrile///Acetonitrile, 4-hydroxyphenyl-///Jsp002467///(4-hydroxy-phenyl)-acetonitrile///54874_FLUKA///CHEBI:16667///CTK3J7165///18Q5J224RM///HMS1786P20///ZINC164447///ACT01157///EBD40033///NSC76080///STR01465///ANW-20657///CH0054///MFCD00002383///NSC-76080///WTI-10268///ZINC00164447///AKOS000121408///MCULE-9563794157///PS-4572///RP20056///RP20060///TRA0005463///AC-10551///AJ-16159///AK-33252///BR-33252///CJ-02136///KB-39159///LS-13277///OR012438///OR187793///TL806377///ZB008146///AB0011054///DB-028916///ST2416118///TC-030996///FT-0618736///FT-0618737///ST51045377///C-4784///C03766///4-10-00-00554 (Beilstein Handbook Reference)///AE-562/40164564///3B4-1136///I01-0850///T5370791///W-108181///7898C7A4-5D46-437F-8474-B1E83F66AFE5///InChI=1/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H///3AQ",null,6736,"CHEBI:16667","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16667","A hydroxynitrile that is phenylacetonitrile substituted by a hydroxy group at position 4.","C8H7NO","HMDB29757","http://www.hmdb.ca/metabolites/HMDB29757",null,"InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2","AYKYOOPFBCOXSL-UHFFFAOYSA-N",null,"C03766","http://www.genome.jp/dbget-bin/www_bget?C03766",null,null,"CPD-1074",133.052763844,"4-Hydroxybenzyl cyanide","InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2","AYKYOOPFBCOXSL-UHFFFAOYSA-N","InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2","AYKYOOPFBCOXSL-UHFFFAOYSA-N",0,1,0,26548,"http://pubchem.ncbi.nlm.nih.gov/compound/26548","chebi///metacyc///hmdb","4-Hydroxybenzyl cyanide///4-Hydroxyphenylacetonitrile///14191-95-8///2-(4-hydroxyphenyl)acetonitrile///(4-Hydroxyphenyl)acetonitrile///p-Hydroxybenzyl cyanide///4-HYDROXYBENZYLCYANIDE///p-Hydroxyphenylacetonitrile///4-Hydroxybenzeneacetonitrile///Benzeneacetonitrile, 4-hydroxy-///Acetonitrile, (p-hydroxyphenyl)-///4-Hydroxy benzyl cyanide///PHBC///p-hydroxybenzylcyanide///4-Hydroxyphenylacetic acid nitrile///C8H7NO///2-(4-hydroxyphenyl)ethanenitrile///AYKYOOPFBCOXSL-UHFFFAOYSA-N///EINECS 238-046-0///NSC 76080///SBB063205///Benzeneacetonitrile, 4-hydroxy- (9CI)///BRN 1934470///ACETIC ACID,(4-HYDROXYPHENYL),NITRILE   4-HYDROXY-BENZYLCYANIDE///alpha-cyano-p-cresol///4-(Cyanomethyl)phenol///PubChem18614///para-hydroxybenzylcyanide///para-hydroxybenzyl cyanide///bmse000441///4-hydroxyphenyl acetonitrile///AC1L1BD9///AC1Q78TT///ACMC-1C50H///p-hydroxy phenyl acetonitrile///H21101_ALDRICH///KSC497C6L///SCHEMBL448467///UNII-18Q5J224RM///4-(hydroxy)phenyl acetonitrile///Acetonitrile, 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[134,3.3185361,2271937.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.687973022460938, 1686.9765625), (53.039577484130859, 15637.884765625), (56.050533294677734, 1789.0465087890625), (56.965793609619141, 15942.1298828125), (59.000152587890625, 1395.6204833984375), (59.991218566894531, 8890.580078125), (71.030067443847656, 10183.2353515625), (74.060653686523438, 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11891.521484375), (102.50919342041016, 7456.35205078125), (106.03256988525391, 8040.20263671875), (106.06565093994141, 365505.65625), (107.06899261474609, 11732.078125), (110.51459503173828, 3458.35107421875), (115.96471405029297, 7781.6572265625), (116.05333709716797, 2301.614501953125), (117.95999908447266, 8049.08984375), (119.95736694335938, 25775.41796875), (120.96536254882812, 6722.990234375), (121.95680999755859, 3536.485595703125), (122.965087890625, 2538.665771484375), (133.97549438476562, 2319.615234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_DQSHFKPKFISSNM-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00065232847348,"DQSHFKPKFISSNM-UHFFFAOYSA-N",24352,"CHEBI:51603","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51603","A member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole substituted by a methyl group at position 2.","C8H7NO","HMDB32390","http://www.hmdb.ca/metabolites/HMDB32390",null,"InChI=1S/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3","DQSHFKPKFISSNM-UHFFFAOYSA-N",{"$nulls":6},133.052763844,"2-Methylbenzoxazole","InChI=1S/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3","DQSHFKPKFISSNM-UHFFFAOYSA-N","InChI=1S/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3","DQSHFKPKFISSNM-UHFFFAOYSA-N",0,1,0,7225,"http://pubchem.ncbi.nlm.nih.gov/compound/7225","chebi///hmdb","2-Methylbenzoxazole///95-21-6///2-Methylbenzo[d]oxazole///2-Methyl-1,3-benzoxazole///2-Methylbenzoxazol///BENZOXAZOLE, 2-METHYL-///2-methyl-benzoxazole///USAF EK-982///Benzoxazole, methyl-///2-methyl-benzooxazole///2-Methyl-4,5-benzoxazole///2-Methylbenzoxazol [Czech]///UNII-Z0P021V3TI///Z0P021V3TI///DQSHFKPKFISSNM-UHFFFAOYSA-N///NSC 3824///EINECS 202-399-9///ST50982766///PubChem8631///AC1L1OAD///ACMC-209ry1///KSC457Q9L///2-Methyl-4,5-benzo-oxazole///SCHEMBL129661///2-Methyl-1,3-benzoxazole #///108936_ALDRICH///SCHEMBL11209434///65880_FLUKA///CHEBI:51603///CTK3F7895///WLN: T56 BN DOJ C1///NSC3824///ZINC388067///EBD26873///NSC-3824///ANW-40487///MFCD00005771///ZINC00388067///AKOS000120967///MCULE-7268173542///RP20048///AC-19517///AJ-20413///AK161761///AN-24308///HE000585///HE419141///K727///LS-42204///ZB011262///DB-057567///KB-173774///TR-033281///FT-0613012///M0557///ST24040889///W-100171///InChI=1/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H///92609-49-9",null,24352,"CHEBI:51603","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51603","A member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole substituted by a methyl group at position 2.","C8H7NO","HMDB32390","http://www.hmdb.ca/metabolites/HMDB32390",null,"InChI=1S/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3","DQSHFKPKFISSNM-UHFFFAOYSA-N",{"$nulls":6},133.052763844,"2-Methylbenzoxazole","InChI=1S/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3","DQSHFKPKFISSNM-UHFFFAOYSA-N","InChI=1S/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3","DQSHFKPKFISSNM-UHFFFAOYSA-N",0,1,0,7225,"http://pubchem.ncbi.nlm.nih.gov/compound/7225","chebi///hmdb","2-Methylbenzoxazole///95-21-6///2-Methylbenzo[d]oxazole///2-Methyl-1,3-benzoxazole///2-Methylbenzoxazol///BENZOXAZOLE, 2-METHYL-///2-methyl-benzoxazole///USAF EK-982///Benzoxazole, methyl-///2-methyl-benzooxazole///2-Methyl-4,5-benzoxazole///2-Methylbenzoxazol [Czech]///UNII-Z0P021V3TI///Z0P021V3TI///DQSHFKPKFISSNM-UHFFFAOYSA-N///NSC 3824///EINECS 202-399-9///ST50982766///PubChem8631///AC1L1OAD///ACMC-209ry1///KSC457Q9L///2-Methyl-4,5-benzo-oxazole///SCHEMBL129661///2-Methyl-1,3-benzoxazole #///108936_ALDRICH///SCHEMBL11209434///65880_FLUKA///CHEBI:51603///CTK3F7895///WLN: T56 BN DOJ C1///NSC3824///ZINC388067///EBD26873///NSC-3824///ANW-40487///MFCD00005771///ZINC00388067///AKOS000120967///MCULE-7268173542///RP20048///AC-19517///AJ-20413///AK161761///AN-24308///HE000585///HE419141///K727///LS-42204///ZB011262///DB-057567///KB-173774///TR-033281///FT-0613012///M0557///ST24040889///W-100171///InChI=1/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H///92609-49-9",null,2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
[134,3.3185361,2271937.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.687973022460938, 1686.9765625), (53.039577484130859, 15637.884765625), (56.050533294677734, 1789.0465087890625), (56.965793609619141, 15942.1298828125), (59.000152587890625, 1395.6204833984375), (59.991218566894531, 8890.580078125), (71.030067443847656, 10183.2353515625), (74.060653686523438, 2598.90478515625), (74.938308715820312, 13808.2744140625), (78.047477722167969, 1551.3839111328125), (78.512344360351562, 1551.8875732421875), (79.055007934570312, 160019.296875), (80.050376892089844, 2077.556396484375), (80.058135986328125, 2351.423828125), (80.996238708496094, 1967.6236572265625), (88.0223388671875, 14141.6318359375), (89.002639770507812, 9894.7236328125), (89.039321899414062, 2392.807373046875), (89.503555297851562, 8736.23046875), (90.001365661621094, 70407.7109375), (90.006576538085938, 3112.380615234375), (90.503135681152344, 2725.2099609375), (91.001289367675781, 14080.1982421875), (92.948760986328125, 8072.91357421875), (95.049858093261719, 8452.9130859375), (96.045013427734375, 2618.118408203125), (98.007957458496094, 10730.802734375), (98.508865356445312, 12783.44140625), (99.006607055664062, 54528.05078125), (99.012710571289062, 2980.146728515625), (100.00656127929688, 18357.193359375), (101.01109313964844, 2694.507568359375), (101.50945281982422, 11891.521484375), (102.50919342041016, 7456.35205078125), (106.03256988525391, 8040.20263671875), (106.06565093994141, 365505.65625), (107.06899261474609, 11732.078125), (110.51459503173828, 3458.35107421875), (115.96471405029297, 7781.6572265625), (116.05333709716797, 2301.614501953125), (117.95999908447266, 8049.08984375), (119.95736694335938, 25775.41796875), (120.96536254882812, 6722.990234375), (121.95680999755859, 3536.485595703125), (122.965087890625, 2538.665771484375), (133.97549438476562, 2319.615234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_NLMQHXUGJIAKTH-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00372577576985,"NLMQHXUGJIAKTH-UHFFFAOYSA-N",81777,"CHEBI:24702","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:24702","A member of the class of  hydroxyindoles that is 1H-indole substituted by a hydroxy group at position 4.","C8H7NO",{"$nulls":3},"InChI=1S/C8H7NO/c10-8-3-1-2-7-6(8)4-5-9-7/h1-5,9-10H","NLMQHXUGJIAKTH-UHFFFAOYSA-N",null,"C02040","http://www.genome.jp/dbget-bin/www_bget?C02040",{"$nulls":3},133.052763844,"4-Hydroxyindole","InChI=1S/C8H7NO/c10-8-3-1-2-7-6(8)4-5-9-7/h1-5,9-10H","NLMQHXUGJIAKTH-UHFFFAOYSA-N","InChI=1S/C8H7NO/c10-8-3-1-2-7-6(8)4-5-9-7/h1-5,9-10H","NLMQHXUGJIAKTH-UHFFFAOYSA-N",0,1,0,75421,"http://pubchem.ncbi.nlm.nih.gov/compound/75421","chebi","4-Hydroxyindole///1H-Indol-4-ol///2380-94-1///4-Indolol///Indol-4-ol///Hydroxyindole///4-hydroxy-1h-indole///1h-indole-4-ol///4-hydroxy indole///UNII-1W4VD9085V///CHEBI:24702///NLMQHXUGJIAKTH-UHFFFAOYSA-N///1W4VD9085V///MFCD00005667///hydroxyindoles///4-hydroxy-indole///PubChem7262///4-hydroxyindole, 18///4- HYDROXYCARBAZOLE///AC1L2OQ6///DSSTox_CID_31485///DSSTox_RID_97370///DSSTox_GSID_57696///SCHEMBL26495///KSC204E1F///ACMC-209g68///219878_ALDRICH///AC1Q1H98///AC1Q794P///CHEMBL446571///BDBM21978///CTK1A4212///BB_SC-1868///ACN-S002286///ACN-S002688///ACT02464///ZINC6524907///EINECS 219-177-2///Tox21_113766///AN-667///ANW-25230///AR-1J2365///BBL011019///CH-067///CH0055///SBB055976///STK802156///ZINC06524907///AKOS005257716///AB00472",null,81777,"CHEBI:24702","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:24702","A member of the class of  hydroxyindoles that is 1H-indole substituted by a hydroxy group at position 4.","C8H7NO",{"$nulls":3},"InChI=1S/C8H7NO/c10-8-3-1-2-7-6(8)4-5-9-7/h1-5,9-10H","NLMQHXUGJIAKTH-UHFFFAOYSA-N",null,"C02040","http://www.genome.jp/dbget-bin/www_bget?C02040",{"$nulls":3},133.052763844,"4-Hydroxyindole","InChI=1S/C8H7NO/c10-8-3-1-2-7-6(8)4-5-9-7/h1-5,9-10H","NLMQHXUGJIAKTH-UHFFFAOYSA-N","InChI=1S/C8H7NO/c10-8-3-1-2-7-6(8)4-5-9-7/h1-5,9-10H","NLMQHXUGJIAKTH-UHFFFAOYSA-N",0,1,0,75421,"http://pubchem.ncbi.nlm.nih.gov/compound/75421","chebi","4-Hydroxyindole///1H-Indol-4-ol///2380-94-1///4-Indolol///Indol-4-ol///Hydroxyindole///4-hydroxy-1h-indole///1h-indole-4-ol///4-hydroxy indole///UNII-1W4VD9085V///CHEBI:24702///NLMQHXUGJIAKTH-UHFFFAOYSA-N///1W4VD9085V///MFCD00005667///hydroxyindoles///4-hydroxy-indole///PubChem7262///4-hydroxyindole, 18///4- HYDROXYCARBAZOLE///AC1L2OQ6///DSSTox_CID_31485///DSSTox_RID_97370///DSSTox_GSID_57696///SCHEMBL26495///KSC204E1F///ACMC-209g68///219878_ALDRICH///AC1Q1H98///AC1Q794P///CHEMBL446571///BDBM21978///CTK1A4212///BB_SC-1868///ACN-S002286///ACN-S002688///ACT02464///ZINC6524907///EINECS 219-177-2///Tox21_113766///AN-667///ANW-25230///AR-1J2365///BBL011019///CH-067///CH0055///SBB055976///STK802156///ZINC06524907///AKOS005257716///AB00472",null,2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
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2598.90478515625), (74.938308715820312, 13808.2744140625), (78.047477722167969, 1551.3839111328125), (78.512344360351562, 1551.8875732421875), (79.055007934570312, 160019.296875), (80.050376892089844, 2077.556396484375), (80.058135986328125, 2351.423828125), (80.996238708496094, 1967.6236572265625), (88.0223388671875, 14141.6318359375), (89.002639770507812, 9894.7236328125), (89.039321899414062, 2392.807373046875), (89.503555297851562, 8736.23046875), (90.001365661621094, 70407.7109375), (90.006576538085938, 3112.380615234375), (90.503135681152344, 2725.2099609375), (91.001289367675781, 14080.1982421875), (92.948760986328125, 8072.91357421875), (95.049858093261719, 8452.9130859375), (96.045013427734375, 2618.118408203125), (98.007957458496094, 10730.802734375), (98.508865356445312, 12783.44140625), (99.006607055664062, 54528.05078125), (99.012710571289062, 2980.146728515625), (100.00656127929688, 18357.193359375), (101.01109313964844, 2694.507568359375), (101.50945281982422, 11891.521484375), (102.50919342041016, 7456.35205078125), (106.03256988525391, 8040.20263671875), (106.06565093994141, 365505.65625), (107.06899261474609, 11732.078125), (110.51459503173828, 3458.35107421875), (115.96471405029297, 7781.6572265625), (116.05333709716797, 2301.614501953125), (117.95999908447266, 8049.08984375), (119.95736694335938, 25775.41796875), (120.96536254882812, 6722.990234375), (121.95680999755859, 3536.485595703125), (122.965087890625, 2538.665771484375), (133.97549438476562, 2319.615234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_LMIQERWZRIFWNZ-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00371149745734,"LMIQERWZRIFWNZ-UHFFFAOYSA-N",68886,"CHEBI:89649","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89649",null,"C8H7NO","HMDB59805","http://www.hmdb.ca/metabolites/HMDB59805",null,"InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H","LMIQERWZRIFWNZ-UHFFFAOYSA-N",{"$nulls":5},"CPD-16174",133.052763844,"5-Hydroxyindole","InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H","LMIQERWZRIFWNZ-UHFFFAOYSA-N","InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H","LMIQERWZRIFWNZ-UHFFFAOYSA-N",0,1,0,16054,"http://pubchem.ncbi.nlm.nih.gov/compound/16054","chebi///metacyc///hmdb","5-Hydroxyindole///1H-Indol-5-ol///1953-54-4///5-Hydroxy-1H-indole///INDOL-5-OL///5-Indolol///5-hydroxy-indole///Hydroxy-5 indole///Hydroxy-5-indole///5-hydroxy indole///UNII-320UN7XZYN///Hydroxy-5 indole [French]///CCRIS 4422///LMIQERWZRIFWNZ-UHFFFAOYSA-N///EINECS 217-782-6///MFCD00005677///NSC 87503///NSC-87503///BRN 0112349///5-hydroxylindole///5-hydroxy-indol///3fuh///5H1///5Hydroxy-1H-indole///zlchem 359///PubChem7263///1-H-indol-5-ol///4b3c///ACMC-1BQT3///320UN7XZYN///NCIOpen2_001272///WLN: T56 BMJ GQ///SCHEMBL50566///1H-Indol-5-ol (9CI)///H31859_ALDRICH///cid_16054///Hydroxy-5 indole  [French]///KSC177I3N///MLS000039632///5-HI///AC1Q798I///CHEMBL404923///GTPL2295///BDBM32212///CHEBI:89649///CTK0H7436///ZLC0201///BB_SC-1866///HMS2188A10///KUC106613N",null,68886,"CHEBI:89649","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89649",null,"C8H7NO","HMDB59805","http://www.hmdb.ca/metabolites/HMDB59805",null,"InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H","LMIQERWZRIFWNZ-UHFFFAOYSA-N",{"$nulls":5},"CPD-16174",133.052763844,"5-Hydroxyindole","InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H","LMIQERWZRIFWNZ-UHFFFAOYSA-N","InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H","LMIQERWZRIFWNZ-UHFFFAOYSA-N",0,1,0,16054,"http://pubchem.ncbi.nlm.nih.gov/compound/16054","chebi///metacyc///hmdb","5-Hydroxyindole///1H-Indol-5-ol///1953-54-4///5-Hydroxy-1H-indole///INDOL-5-OL///5-Indolol///5-hydroxy-indole///Hydroxy-5 indole///Hydroxy-5-indole///5-hydroxy indole///UNII-320UN7XZYN///Hydroxy-5 indole [French]///CCRIS 4422///LMIQERWZRIFWNZ-UHFFFAOYSA-N///EINECS 217-782-6///MFCD00005677///NSC 87503///NSC-87503///BRN 0112349///5-hydroxylindole///5-hydroxy-indol///3fuh///5H1///5Hydroxy-1H-indole///zlchem 359///PubChem7263///1-H-indol-5-ol///4b3c///ACMC-1BQT3///320UN7XZYN///NCIOpen2_001272///WLN: T56 BMJ GQ///SCHEMBL50566///1H-Indol-5-ol (9CI)///H31859_ALDRICH///cid_16054///Hydroxy-5 indole  [French]///KSC177I3N///MLS000039632///5-HI///AC1Q798I///CHEMBL404923///GTPL2295///BDBM32212///CHEBI:89649///CTK0H7436///ZLC0201///BB_SC-1866///HMS2188A10///KUC106613N",null,2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
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11891.521484375), (102.50919342041016, 7456.35205078125), (106.03256988525391, 8040.20263671875), (106.06565093994141, 365505.65625), (107.06899261474609, 11732.078125), (110.51459503173828, 3458.35107421875), (115.96471405029297, 7781.6572265625), (116.05333709716797, 2301.614501953125), (117.95999908447266, 8049.08984375), (119.95736694335938, 25775.41796875), (120.96536254882812, 6722.990234375), (121.95680999755859, 3536.485595703125), (122.965087890625, 2538.665771484375), (133.97549438476562, 2319.615234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NNICRUQPODTGRU-QMMMGPOBSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0156514636866,"NNICRUQPODTGRU-QMMMGPOBSA-N",82205,"CHEBI:18450","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18450",null,"C8H7NO","HMDB60486","http://www.hmdb.ca/metabolites/HMDB60486",null,"InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m0/s1","NNICRUQPODTGRU-QMMMGPOBSA-N",null,"C00561","http://www.genome.jp/dbget-bin/www_bget?C00561",null,null,"CPD-12702",133.052763844,"(R)-2-Hydroxy-2-phenylacetonitrile","InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H","NNICRUQPODTGRU-UHFFFAOYSA-N","InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m0/s1","NNICRUQPODTGRU-QMMMGPOBSA-N",0,1,0,9548674,"http://pubchem.ncbi.nlm.nih.gov/compound/9548674","chebi///metacyc///hmdb","(R)-2-Hydroxy-2-phenylacetonitrile///10020-96-9///(R)-mandelonitrile///(R)-(+)-mandelonitrile///(+)-mandelonitrile///d-mandelonitrile///(R)-(+)-ALPHA-HYDROXYBENZENE-ACETONITRILE///UNII-B46TK780ZC///B46TK780ZC///(2R)-hydroxy(phenyl)acetonitrile///Benzeneacetonitrile, a-hydroxy-, (aR)-///Mandelonitrile, (+)-///(+)-alpha-Mandelonitrile///AC1Q59EK///AC1Q59EL///Mandelonitrile D-form [MI]///KSC494M3D///469653_ALDRICH///SCHEMBL6061809///(R)-Hydroxy(phenyl)acetonitrile///CHEBI:18450///CTK3J4631///(2r)-Hydroxy(Phenyl)ethanenitrile///ZINC8100870///0124AA///ANW-52521///AKOS016842280///(R)-(+)-|A-Hydroxybenzeneacetonitrile///(R)-(+)-alpha-Hydroxybenzeneacetonitrile///AK-87108///SC-70269///KB-209907///FT-0695991///ST24035370///(+)-(alphaR)-alpha-Hydroxybenzeneacetonitrile///Benzeneacetonitrile, alpha-hydroxy-, (alphaR)-///C00561///(R)-()-ALPHA-HYDROXYBENZENE-ACETONITRILE///MXN",null,82205,"CHEBI:18450","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18450",null,"C8H7NO","HMDB60486","http://www.hmdb.ca/metabolites/HMDB60486",null,"InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m0/s1","NNICRUQPODTGRU-QMMMGPOBSA-N",null,"C00561","http://www.genome.jp/dbget-bin/www_bget?C00561",null,null,"CPD-12702",133.052763844,"(R)-2-Hydroxy-2-phenylacetonitrile","InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H","NNICRUQPODTGRU-UHFFFAOYSA-N","InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m0/s1","NNICRUQPODTGRU-QMMMGPOBSA-N",0,1,0,9548674,"http://pubchem.ncbi.nlm.nih.gov/compound/9548674","chebi///metacyc///hmdb","(R)-2-Hydroxy-2-phenylacetonitrile///10020-96-9///(R)-mandelonitrile///(R)-(+)-mandelonitrile///(+)-mandelonitrile///d-mandelonitrile///(R)-(+)-ALPHA-HYDROXYBENZENE-ACETONITRILE///UNII-B46TK780ZC///B46TK780ZC///(2R)-hydroxy(phenyl)acetonitrile///Benzeneacetonitrile, a-hydroxy-, (aR)-///Mandelonitrile, (+)-///(+)-alpha-Mandelonitrile///AC1Q59EK///AC1Q59EL///Mandelonitrile D-form [MI]///KSC494M3D///469653_ALDRICH///SCHEMBL6061809///(R)-Hydroxy(phenyl)acetonitrile///CHEBI:18450///CTK3J4631///(2r)-Hydroxy(Phenyl)ethanenitrile///ZINC8100870///0124AA///ANW-52521///AKOS016842280///(R)-(+)-|A-Hydroxybenzeneacetonitrile///(R)-(+)-alpha-Hydroxybenzeneacetonitrile///AK-87108///SC-70269///KB-209907///FT-0695991///ST24035370///(+)-(alphaR)-alpha-Hydroxybenzeneacetonitrile///Benzeneacetonitrile, alpha-hydroxy-, (alphaR)-///C00561///(R)-()-ALPHA-HYDROXYBENZENE-ACETONITRILE///MXN",null,2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
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11891.521484375), (102.50919342041016, 7456.35205078125), (106.03256988525391, 8040.20263671875), (106.06565093994141, 365505.65625), (107.06899261474609, 11732.078125), (110.51459503173828, 3458.35107421875), (115.96471405029297, 7781.6572265625), (116.05333709716797, 2301.614501953125), (117.95999908447266, 8049.08984375), (119.95736694335938, 25775.41796875), (120.96536254882812, 6722.990234375), (121.95680999755859, 3536.485595703125), (122.965087890625, 2538.665771484375), (133.97549438476562, 2319.615234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_NNICRUQPODTGRU-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0152558082535,"NNICRUQPODTGRU-UHFFFAOYSA-N",82245,"CHEBI:16910","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16910",null,"C8H7NO","HMDB34666","http://www.hmdb.ca/metabolites/HMDB34666",null,"InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H","NNICRUQPODTGRU-UHFFFAOYSA-N",{"$nulls":6},133.052763844,"Mandelonitrile","InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H","NNICRUQPODTGRU-UHFFFAOYSA-N","InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H","NNICRUQPODTGRU-UHFFFAOYSA-N",0,1,0,10758,"http://pubchem.ncbi.nlm.nih.gov/compound/10758","chebi///wikidata///hmdb","Mandelonitrile///Mandelic acid nitrile///Benzaldehyde cyanohydrin///Phenylglycolonitrile///Amygdalonitrile///532-28-5///hydroxy(phenyl)acetonitrile///Glycolonitrile, phenyl-///ALPHA-HYDROXYBENZENEACETONITRILE///Benzaldehydkyanhydrin///Acetonitrile, hydroxyphenyl-///Nitril kyseliny mandlove///Benzaldehyde, cyanohydrin///Benzeneacetonitrile, .alpha.-hydroxy-///alpha-Hydroxyphenylacetonitrile///2-hydroxy-2-phenylacetonitrile///DL-MANDELONITRILE///Mandelonitrile, (+-)-///NSC 77668///Benzaldehydkyanhydrin [Czech]///CCRIS 4656///2-hydroxy-2-phenyl-acetonitrile///CHEBI:16910///Nitril kyseliny mandlove [Czech]///.alpha.-Hydroxybenzeneacetonitrile///NNICRUQPODTGRU-UHFFFAOYSA-N///Benzeneacetonitrile, alpha-hydroxy-///EINECS 208-532-7///(+-)-alpha-Hydroxybenzeneacetonitrile///BRN 2207122///AI3-50437///ST51037901///613-88-7///AC1L1VVW///AC1Q4QUM///WLN: QYR&CN///DSSTox_CID_5422///(.+/-.)-Mandelonitrile///hydroxyl(phenyl)acetonitrile///.alpha.-Cyanobenzyl alcohol///DSSTox_RID_77778///NCIOpen2_000888///DSSTox_GSID_25422///SCHEMBL196731///116025_ALDRICH///AC1Q76I7///2-hydroxy-2-phenylethanenitrile///2-hydroxyl-2-phenylacetonitrile///CHEMBL1393845///12023_FLUKA",null,82245,"CHEBI:16910","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16910",null,"C8H7NO","HMDB34666","http://www.hmdb.ca/metabolites/HMDB34666",null,"InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H","NNICRUQPODTGRU-UHFFFAOYSA-N",{"$nulls":6},133.052763844,"Mandelonitrile","InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H","NNICRUQPODTGRU-UHFFFAOYSA-N","InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H","NNICRUQPODTGRU-UHFFFAOYSA-N",0,1,0,10758,"http://pubchem.ncbi.nlm.nih.gov/compound/10758","chebi///wikidata///hmdb","Mandelonitrile///Mandelic acid nitrile///Benzaldehyde cyanohydrin///Phenylglycolonitrile///Amygdalonitrile///532-28-5///hydroxy(phenyl)acetonitrile///Glycolonitrile, phenyl-///ALPHA-HYDROXYBENZENEACETONITRILE///Benzaldehydkyanhydrin///Acetonitrile, hydroxyphenyl-///Nitril kyseliny mandlove///Benzaldehyde, cyanohydrin///Benzeneacetonitrile, .alpha.-hydroxy-///alpha-Hydroxyphenylacetonitrile///2-hydroxy-2-phenylacetonitrile///DL-MANDELONITRILE///Mandelonitrile, (+-)-///NSC 77668///Benzaldehydkyanhydrin [Czech]///CCRIS 4656///2-hydroxy-2-phenyl-acetonitrile///CHEBI:16910///Nitril kyseliny mandlove [Czech]///.alpha.-Hydroxybenzeneacetonitrile///NNICRUQPODTGRU-UHFFFAOYSA-N///Benzeneacetonitrile, alpha-hydroxy-///EINECS 208-532-7///(+-)-alpha-Hydroxybenzeneacetonitrile///BRN 2207122///AI3-50437///ST51037901///613-88-7///AC1L1VVW///AC1Q4QUM///WLN: QYR&CN///DSSTox_CID_5422///(.+/-.)-Mandelonitrile///hydroxyl(phenyl)acetonitrile///.alpha.-Cyanobenzyl alcohol///DSSTox_RID_77778///NCIOpen2_000888///DSSTox_GSID_25422///SCHEMBL196731///116025_ALDRICH///AC1Q76I7///2-hydroxy-2-phenylethanenitrile///2-hydroxyl-2-phenylacetonitrile///CHEMBL1393845///12023_FLUKA",null,2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
[134,3.3185361,2271937.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.687973022460938, 1686.9765625), (53.039577484130859, 15637.884765625), (56.050533294677734, 1789.0465087890625), (56.965793609619141, 15942.1298828125), (59.000152587890625, 1395.6204833984375), (59.991218566894531, 8890.580078125), (71.030067443847656, 10183.2353515625), (74.060653686523438, 2598.90478515625), (74.938308715820312, 13808.2744140625), (78.047477722167969, 1551.3839111328125), (78.512344360351562, 1551.8875732421875), (79.055007934570312, 160019.296875), (80.050376892089844, 2077.556396484375), (80.058135986328125, 2351.423828125), (80.996238708496094, 1967.6236572265625), (88.0223388671875, 14141.6318359375), (89.002639770507812, 9894.7236328125), (89.039321899414062, 2392.807373046875), (89.503555297851562, 8736.23046875), (90.001365661621094, 70407.7109375), (90.006576538085938, 3112.380615234375), (90.503135681152344, 2725.2099609375), (91.001289367675781, 14080.1982421875), (92.948760986328125, 8072.91357421875), (95.049858093261719, 8452.9130859375), (96.045013427734375, 2618.118408203125), (98.007957458496094, 10730.802734375), (98.508865356445312, 12783.44140625), (99.006607055664062, 54528.05078125), (99.012710571289062, 2980.146728515625), (100.00656127929688, 18357.193359375), (101.01109313964844, 2694.507568359375), (101.50945281982422, 11891.521484375), (102.50919342041016, 7456.35205078125), (106.03256988525391, 8040.20263671875), (106.06565093994141, 365505.65625), (107.06899261474609, 11732.078125), (110.51459503173828, 3458.35107421875), (115.96471405029297, 7781.6572265625), (116.05333709716797, 2301.614501953125), (117.95999908447266, 8049.08984375), (119.95736694335938, 25775.41796875), (120.96536254882812, 6722.990234375), (121.95680999755859, 3536.485595703125), (122.965087890625, 2538.665771484375), (133.97549438476562, 2319.615234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_VAYMIYBJLRRIFR-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0390992268637,"VAYMIYBJLRRIFR-UHFFFAOYSA-N",126002,"CHEBI:60099","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60099","An isocyanate comprising a benzene core with isocyanato- and methyl substituents ortho to each other.","C8H7NO",{"$nulls":3},"InChI=1S/C8H7NO/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3","VAYMIYBJLRRIFR-UHFFFAOYSA-N",{"$nulls":6},133.052763844,"o-Tolyl isocyanate","InChI=1S/C8H7NO/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3","VAYMIYBJLRRIFR-UHFFFAOYSA-N","InChI=1S/C8H7NO/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3","VAYMIYBJLRRIFR-UHFFFAOYSA-N",0,1,0,69194,"http://pubchem.ncbi.nlm.nih.gov/compound/69194","chebi","o-Tolyl isocyanate///2-Methylphenyl isocyanate///2-Tolyl isocyanate///1-Isocyanato-2-methylbenzene///614-68-6///o-Methylphenyl isocyanate///o-Toluene isocyanate///2-methylphenylisocyanate///Isocyanic acid, o-tolyl ester///Benzene, 1-isocyanato-2-methyl-///o-tolylisocyanate///Tolyl Isocyanate///2-tolylisocyanate///2-toluene isocyanate///Isocyanic Acid o-Tolyl Ester///1-isocyanato-2-methyl-benzene///VAYMIYBJLRRIFR-UHFFFAOYSA-N///EINECS 210-389-0///AI3-28255///Isocyanic acid, o-tolyl ester (7CI,8CI)///o-tolyl-isocyanate///o-toluyl isocyanate///ACMC-1BDTD///2-methyl phenylisocyanate///2methyl phenyl isocyanate///AC1L2BBS///AC1Q2EQN///AC1Q6BMU///2-methyl phenyl isocyanate///(2-Methylphenyl) isocyanate///SCHEMBL93287///T40703_ALDRICH///1-Isocyanato-2-methylbenzene #///90124_FLUKA///CHEBI:60099///CTK3J1230///VAYMIYBJLRRIFR-UHFFFAOYSA-///ZINC164876///EBD51506///6709AE///ANW-33819///AR-1C4117///OR0645///STL299674///ZINC00164876///AKOS000170052///MCULE-6052873802///TRA0020728///AN-46545///LS-30392",null,126002,"CHEBI:60099","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60099","An isocyanate comprising a benzene core with isocyanato- and methyl substituents ortho to each other.","C8H7NO",{"$nulls":3},"InChI=1S/C8H7NO/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3","VAYMIYBJLRRIFR-UHFFFAOYSA-N",{"$nulls":6},133.052763844,"o-Tolyl isocyanate","InChI=1S/C8H7NO/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3","VAYMIYBJLRRIFR-UHFFFAOYSA-N","InChI=1S/C8H7NO/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3","VAYMIYBJLRRIFR-UHFFFAOYSA-N",0,1,0,69194,"http://pubchem.ncbi.nlm.nih.gov/compound/69194","chebi","o-Tolyl isocyanate///2-Methylphenyl isocyanate///2-Tolyl isocyanate///1-Isocyanato-2-methylbenzene///614-68-6///o-Methylphenyl isocyanate///o-Toluene isocyanate///2-methylphenylisocyanate///Isocyanic acid, o-tolyl ester///Benzene, 1-isocyanato-2-methyl-///o-tolylisocyanate///Tolyl Isocyanate///2-tolylisocyanate///2-toluene isocyanate///Isocyanic Acid o-Tolyl Ester///1-isocyanato-2-methyl-benzene///VAYMIYBJLRRIFR-UHFFFAOYSA-N///EINECS 210-389-0///AI3-28255///Isocyanic acid, o-tolyl ester (7CI,8CI)///o-tolyl-isocyanate///o-toluyl isocyanate///ACMC-1BDTD///2-methyl phenylisocyanate///2methyl phenyl isocyanate///AC1L2BBS///AC1Q2EQN///AC1Q6BMU///2-methyl phenyl isocyanate///(2-Methylphenyl) isocyanate///SCHEMBL93287///T40703_ALDRICH///1-Isocyanato-2-methylbenzene #///90124_FLUKA///CHEBI:60099///CTK3J1230///VAYMIYBJLRRIFR-UHFFFAOYSA-///ZINC164876///EBD51506///6709AE///ANW-33819///AR-1C4117///OR0645///STL299674///ZINC00164876///AKOS000170052///MCULE-6052873802///TRA0020728///AN-46545///LS-30392",null,2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
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2598.90478515625), (74.938308715820312, 13808.2744140625), (78.047477722167969, 1551.3839111328125), (78.512344360351562, 1551.8875732421875), (79.055007934570312, 160019.296875), (80.050376892089844, 2077.556396484375), (80.058135986328125, 2351.423828125), (80.996238708496094, 1967.6236572265625), (88.0223388671875, 14141.6318359375), (89.002639770507812, 9894.7236328125), (89.039321899414062, 2392.807373046875), (89.503555297851562, 8736.23046875), (90.001365661621094, 70407.7109375), (90.006576538085938, 3112.380615234375), (90.503135681152344, 2725.2099609375), (91.001289367675781, 14080.1982421875), (92.948760986328125, 8072.91357421875), (95.049858093261719, 8452.9130859375), (96.045013427734375, 2618.118408203125), (98.007957458496094, 10730.802734375), (98.508865356445312, 12783.44140625), (99.006607055664062, 54528.05078125), (99.012710571289062, 2980.146728515625), (100.00656127929688, 18357.193359375), (101.01109313964844, 2694.507568359375), (101.50945281982422, 11891.521484375), (102.50919342041016, 7456.35205078125), (106.03256988525391, 8040.20263671875), (106.06565093994141, 365505.65625), (107.06899261474609, 11732.078125), (110.51459503173828, 3458.35107421875), (115.96471405029297, 7781.6572265625), (116.05333709716797, 2301.614501953125), (117.95999908447266, 8049.08984375), (119.95736694335938, 25775.41796875), (120.96536254882812, 6722.990234375), (121.95680999755859, 3536.485595703125), (122.965087890625, 2538.665771484375), (133.97549438476562, 2319.615234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_PCKPVGOLPKLUHR-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00388715932122,"PCKPVGOLPKLUHR-UHFFFAOYSA-N",92324,"CHEBI:17840","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17840","A member of the class of hydroxyindoles that is 1H-indole substituted by a hydroxy group at position 3.","C8H7NO","HMDB04094","http://www.hmdb.ca/metabolites/HMDB04094",null,"InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H","PCKPVGOLPKLUHR-UHFFFAOYSA-N",null,"C05658","http://www.genome.jp/dbget-bin/www_bget?C05658",null,null,"INDOXYL",133.052763844,"1H-Indol-3-ol","InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H","PCKPVGOLPKLUHR-UHFFFAOYSA-N","InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H","PCKPVGOLPKLUHR-UHFFFAOYSA-N",0,1,0,50591,"http://pubchem.ncbi.nlm.nih.gov/compound/50591","chebi///wikidata///metacyc///hmdb","1H-Indol-3-ol///Indoxyl///3-HYDROXYINDOLE///480-93-3///3-HYDROXYINDOLE,97%///indole-3-ol///Indole, 3-hydroxy-///PubChem7264///1H-INDOLOL///AC1Q7AXG///AC1L19EK///3-HYDROXY-1H-INDOLE///SCHEMBL155191///SCHEMBL156061///CHEBI:17840///CTK1D8015///HMDB04094///CH-420///ZINC01628352///AKOS006351675///ZINC100021178///AB12538///RD-0104///AK112115///AN-45192///BC676558///CJ-26253///HE000584///HE280686///HE380787///AB1008040///DB-051518///TC-066335///FT-0607900///ST51051325///C05658///A827466///9BD3B4C3-E69E-4F14-BFCE-5F97BCB1C030///69594-78-1",null,92324,"CHEBI:17840","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17840","A member of the class of hydroxyindoles that is 1H-indole substituted by a hydroxy group at position 3.","C8H7NO","HMDB04094","http://www.hmdb.ca/metabolites/HMDB04094",null,"InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H","PCKPVGOLPKLUHR-UHFFFAOYSA-N",null,"C05658","http://www.genome.jp/dbget-bin/www_bget?C05658",null,null,"INDOXYL",133.052763844,"1H-Indol-3-ol","InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H","PCKPVGOLPKLUHR-UHFFFAOYSA-N","InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H","PCKPVGOLPKLUHR-UHFFFAOYSA-N",0,1,0,50591,"http://pubchem.ncbi.nlm.nih.gov/compound/50591","chebi///wikidata///metacyc///hmdb","1H-Indol-3-ol///Indoxyl///3-HYDROXYINDOLE///480-93-3///3-HYDROXYINDOLE,97%///indole-3-ol///Indole, 3-hydroxy-///PubChem7264///1H-INDOLOL///AC1Q7AXG///AC1L19EK///3-HYDROXY-1H-INDOLE///SCHEMBL155191///SCHEMBL156061///CHEBI:17840///CTK1D8015///HMDB04094///CH-420///ZINC01628352///AKOS006351675///ZINC100021178///AB12538///RD-0104///AK112115///AN-45192///BC676558///CJ-26253///HE000584///HE280686///HE380787///AB1008040///DB-051518///TC-066335///FT-0607900///ST51051325///C05658///A827466///9BD3B4C3-E69E-4F14-BFCE-5F97BCB1C030///69594-78-1",null,2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
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[134,3.3185361,2271937.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.687973022460938, 1686.9765625), (53.039577484130859, 15637.884765625), (56.050533294677734, 1789.0465087890625), (56.965793609619141, 15942.1298828125), (59.000152587890625, 1395.6204833984375), (59.991218566894531, 8890.580078125), (71.030067443847656, 10183.2353515625), (74.060653686523438, 2598.90478515625), (74.938308715820312, 13808.2744140625), (78.047477722167969, 1551.3839111328125), (78.512344360351562, 1551.8875732421875), (79.055007934570312, 160019.296875), (80.050376892089844, 2077.556396484375), (80.058135986328125, 2351.423828125), (80.996238708496094, 1967.6236572265625), (88.0223388671875, 14141.6318359375), (89.002639770507812, 9894.7236328125), (89.039321899414062, 2392.807373046875), (89.503555297851562, 8736.23046875), (90.001365661621094, 70407.7109375), (90.006576538085938, 3112.380615234375), (90.503135681152344, 2725.2099609375), (91.001289367675781, 14080.1982421875), (92.948760986328125, 8072.91357421875), (95.049858093261719, 8452.9130859375), (96.045013427734375, 2618.118408203125), (98.007957458496094, 10730.802734375), (98.508865356445312, 12783.44140625), (99.006607055664062, 54528.05078125), (99.012710571289062, 2980.146728515625), (100.00656127929688, 18357.193359375), (101.01109313964844, 2694.507568359375), (101.50945281982422, 11891.521484375), (102.50919342041016, 7456.35205078125), (106.03256988525391, 8040.20263671875), (106.06565093994141, 365505.65625), (107.06899261474609, 11732.078125), (110.51459503173828, 3458.35107421875), (115.96471405029297, 7781.6572265625), (116.05333709716797, 2301.614501953125), (117.95999908447266, 8049.08984375), (119.95736694335938, 25775.41796875), (120.96536254882812, 6722.990234375), (121.95680999755859, 3536.485595703125), (122.965087890625, 2538.665771484375), (133.97549438476562, 2319.615234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KVHQALCDTOJIBP-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000676903504953,"KVHQALCDTOJIBP-UHFFFAOYSA-N",64765,{"$nulls":3},"C6H9NO","HMDB37859","http://www.hmdb.ca/metabolites/HMDB37859",null,"InChI=1S/C6H9NO/c1-3-6-4-7-5(2)8-6/h4H,3H2,1-2H3","KVHQALCDTOJIBP-UHFFFAOYSA-N",{"$nulls":6},111.068413908,"Oxazole, 5-ethyl-2-methyl","InChI=1S/C6H9NO/c1-3-6-4-7-5(2)8-6/h4H,3H2,1-2H3","KVHQALCDTOJIBP-UHFFFAOYSA-N","InChI=1S/C6H9NO/c1-3-6-4-7-5(2)8-6/h4H,3H2,1-2H3","KVHQALCDTOJIBP-UHFFFAOYSA-N",0,1,0,528407,"http://pubchem.ncbi.nlm.nih.gov/compound/528407","hmdb","Oxazole, 5-ethyl-2-methyl///5-ethyl-2-methyl-1,3-oxazole///2-Methyl-5-ethyloxazole///5-Ethyl-2-methyloxazole///Oxazole, 2-methyl-5-ethyl///Oxazole, 5-ethyl-2-methyl-///AC1LB362///SCHEMBL2629342///KVHQALCDTOJIBP-UHFFFAOYSA-N///53833-29-7",null,64765,{"$nulls":3},"C6H9NO","HMDB37859","http://www.hmdb.ca/metabolites/HMDB37859",null,"InChI=1S/C6H9NO/c1-3-6-4-7-5(2)8-6/h4H,3H2,1-2H3","KVHQALCDTOJIBP-UHFFFAOYSA-N",{"$nulls":6},111.068413908,"Oxazole, 5-ethyl-2-methyl","InChI=1S/C6H9NO/c1-3-6-4-7-5(2)8-6/h4H,3H2,1-2H3","KVHQALCDTOJIBP-UHFFFAOYSA-N","InChI=1S/C6H9NO/c1-3-6-4-7-5(2)8-6/h4H,3H2,1-2H3","KVHQALCDTOJIBP-UHFFFAOYSA-N",0,1,0,528407,"http://pubchem.ncbi.nlm.nih.gov/compound/528407","hmdb","Oxazole, 5-ethyl-2-methyl///5-ethyl-2-methyl-1,3-oxazole///2-Methyl-5-ethyloxazole///5-Ethyl-2-methyloxazole///Oxazole, 2-methyl-5-ethyl///Oxazole, 5-ethyl-2-methyl-///AC1LB362///SCHEMBL2629342///KVHQALCDTOJIBP-UHFFFAOYSA-N///53833-29-7",null,2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
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ST",null,134083,"CHEBI:82551","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82551",null,"C6H9NO",{"$nulls":3},"InChI=1S/C6H9NO/c1-2-7-5-3-4-6(7)8/h2H,1,3-5H2","WHNWPMSKXPGLAX-UHFFFAOYSA-N",null,"C19548","http://www.genome.jp/dbget-bin/www_bget?C19548",{"$nulls":3},111.068413908,"N-VINYL-2-PYRROLIDONE","InChI=1S/C6H9NO/c1-2-7-5-3-4-6(7)8/h2H,1,3-5H2","WHNWPMSKXPGLAX-UHFFFAOYSA-N","InChI=1S/C6H9NO/c1-2-7-5-3-4-6(7)8/h2H,1,3-5H2","WHNWPMSKXPGLAX-UHFFFAOYSA-N",0,1,0,6917,"http://pubchem.ncbi.nlm.nih.gov/compound/6917","chebi///wikidata","N-VINYL-2-PYRROLIDONE///1-Vinyl-2-pyrrolidone///N-Vinylpyrrolidone///88-12-0///1-vinylpyrrolidin-2-one///Vinylpyrrolidone///N-Vinyl-2-pyrrolidinone///1-Vinyl-2-pyrrolidinone///Povidone///Pvpp///2-Pyrrolidinone, 1-ethenyl-///1-Vinylpyrrolidone///N-Vinylpyrrolidinone///Polyvidone///Vinylbutyrolactam///Vinylpyrrolidinone///1-Vinylpyrrolidinone///POLYVINYLPYRROLIDONE///Vinyl-2-pyrrolidone///1-ethenylpyrrolidin-2-one///1-Ethenyl-2-pyrrolidinone///Bolinan///Kollidon///Periston///Plasdone///Protagent///Polyplasdone XL///V-Pyrol///N-Vinyl pyrrolidone///2-Pyrrolidinone, 1-vinyl-///Neocompensan///Hemodesis///Hemodez///Luviskol///Peviston///Plasmosan///Polygyl///Sauflon///Subtosan///Vinisil///9003-39-8///Periston-n///1-Vinyl-2-pyrrolidinone, monomer///Polyclar H///Polyclar L///Albigen A///Plasdone XL///Polyclar AT///Polyclar-AT///Peragal ST",null,2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
[134,3.3185361,2271937.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.687973022460938, 1686.9765625), (53.039577484130859, 15637.884765625), (56.050533294677734, 1789.0465087890625), (56.965793609619141, 15942.1298828125), (59.000152587890625, 1395.6204833984375), (59.991218566894531, 8890.580078125), (71.030067443847656, 10183.2353515625), (74.060653686523438, 2598.90478515625), (74.938308715820312, 13808.2744140625), (78.047477722167969, 1551.3839111328125), (78.512344360351562, 1551.8875732421875), (79.055007934570312, 160019.296875), (80.050376892089844, 2077.556396484375), (80.058135986328125, 2351.423828125), (80.996238708496094, 1967.6236572265625), (88.0223388671875, 14141.6318359375), (89.002639770507812, 9894.7236328125), (89.039321899414062, 2392.807373046875), (89.503555297851562, 8736.23046875), (90.001365661621094, 70407.7109375), (90.006576538085938, 3112.380615234375), (90.503135681152344, 2725.2099609375), (91.001289367675781, 14080.1982421875), (92.948760986328125, 8072.91357421875), (95.049858093261719, 8452.9130859375), (96.045013427734375, 2618.118408203125), (98.007957458496094, 10730.802734375), (98.508865356445312, 12783.44140625), (99.006607055664062, 54528.05078125), (99.012710571289062, 2980.146728515625), (100.00656127929688, 18357.193359375), (101.01109313964844, 2694.507568359375), (101.50945281982422, 11891.521484375), (102.50919342041016, 7456.35205078125), (106.03256988525391, 8040.20263671875), (106.06565093994141, 365505.65625), (107.06899261474609, 11732.078125), (110.51459503173828, 3458.35107421875), (115.96471405029297, 7781.6572265625), (116.05333709716797, 2301.614501953125), (117.95999908447266, 8049.08984375), (119.95736694335938, 25775.41796875), (120.96536254882812, 6722.990234375), (121.95680999755859, 3536.485595703125), (122.965087890625, 2538.665771484375), (133.97549438476562, 2319.615234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DQBQWWSFRPLIAX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000566927548787,"DQBQWWSFRPLIAX-UHFFFAOYSA-N",24195,"CHEBI:67125","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67125","A pyrroline that is 1-pyrroline in which the hydrogen at position 2 is replaced by an acetyl group. It is an aroma and flavour compound present in jasmine rice and basmati rice. It is responsible for the 'popcorn' aroma in a large variety of cereal and food products. It is one of the key odourants of the crust of bread and considered to be responsible for the cracker-like odour properties. In bread, it is primarily generated during baking but amounts are influenced by ingredient composition and fermentation conditions.","C6H9NO","HMDB31308","http://www.hmdb.ca/metabolites/HMDB31308",null,"InChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-4H2,1H3","DQBQWWSFRPLIAX-UHFFFAOYSA-N",{"$nulls":6},111.068413908,"1-(3,4-Dihydro-2H-pyrrol-5-yl)ethanone","InChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-4H2,1H3","DQBQWWSFRPLIAX-UHFFFAOYSA-N","InChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-4H2,1H3","DQBQWWSFRPLIAX-UHFFFAOYSA-N",0,1,0,522834,"http://pubchem.ncbi.nlm.nih.gov/compound/522834","chebi///wikidata///hmdb","1-(3,4-Dihydro-2H-pyrrol-5-yl)ethanone///2-Acetyl-1-pyrroline///85213-22-5///2-acetyl-4,5-dihydro-3H-pyrrole///Ethanone,1-(3,4-dihydro-2H-pyrrol-5-yl)-///ETHANONE, 1-(3,4-DIHYDRO-2H-PYRROL-5-YL)-///1-Pyrroline, 2-acetyl///AC1LAXG6///SCHEMBL329231///CHEBI:67125///CTK5F4525///DQBQWWSFRPLIAX-UHFFFAOYSA-N///5-Acetyl-3,4-dihydro-2H-pyrrole///3196AC///ANW-64757///ZINC13305956///AKOS006312977///AJ-63607///AK103479///HE027978///HE092990///KB-76844///2-Acetyl-1-pyrroline, 10% w/w in DCM///1-(4,5-dihydro-3H-pyrrol-2-yl)ethanone///DB-076280///TC-153502///FT-0661352///FT-0661353///1-(3,4-Dihydro-2H-pyrrol-5-yl)ethanone #///1-(3,4-dihydro-2H-pyrrol-5-yl)ethan-1-one///1-(3,4-DIHYDRO-2H-PYRROL-5-YL)-ETHANONE///Ethanone, 1-(3,4-dihydro-2H-pyrrol-5-yl)- (9CI)///2-ACETYL-1-PYRROLINE-13C2 85% (10% W/W IN DCM)",null,24195,"CHEBI:67125","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67125","A pyrroline that is 1-pyrroline in which the hydrogen at position 2 is replaced by an acetyl group. It is an aroma and flavour compound present in jasmine rice and basmati rice. It is responsible for the 'popcorn' aroma in a large variety of cereal and food products. It is one of the key odourants of the crust of bread and considered to be responsible for the cracker-like odour properties. In bread, it is primarily generated during baking but amounts are influenced by ingredient composition and fermentation conditions.","C6H9NO","HMDB31308","http://www.hmdb.ca/metabolites/HMDB31308",null,"InChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-4H2,1H3","DQBQWWSFRPLIAX-UHFFFAOYSA-N",{"$nulls":6},111.068413908,"1-(3,4-Dihydro-2H-pyrrol-5-yl)ethanone","InChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-4H2,1H3","DQBQWWSFRPLIAX-UHFFFAOYSA-N","InChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-4H2,1H3","DQBQWWSFRPLIAX-UHFFFAOYSA-N",0,1,0,522834,"http://pubchem.ncbi.nlm.nih.gov/compound/522834","chebi///wikidata///hmdb","1-(3,4-Dihydro-2H-pyrrol-5-yl)ethanone///2-Acetyl-1-pyrroline///85213-22-5///2-acetyl-4,5-dihydro-3H-pyrrole///Ethanone,1-(3,4-dihydro-2H-pyrrol-5-yl)-///ETHANONE, 1-(3,4-DIHYDRO-2H-PYRROL-5-YL)-///1-Pyrroline, 2-acetyl///AC1LAXG6///SCHEMBL329231///CHEBI:67125///CTK5F4525///DQBQWWSFRPLIAX-UHFFFAOYSA-N///5-Acetyl-3,4-dihydro-2H-pyrrole///3196AC///ANW-64757///ZINC13305956///AKOS006312977///AJ-63607///AK103479///HE027978///HE092990///KB-76844///2-Acetyl-1-pyrroline, 10% w/w in DCM///1-(4,5-dihydro-3H-pyrrol-2-yl)ethanone///DB-076280///TC-153502///FT-0661352///FT-0661353///1-(3,4-Dihydro-2H-pyrrol-5-yl)ethanone #///1-(3,4-dihydro-2H-pyrrol-5-yl)ethan-1-one///1-(3,4-DIHYDRO-2H-PYRROL-5-YL)-ETHANONE///Ethanone, 1-(3,4-dihydro-2H-pyrrol-5-yl)- (9CI)///2-ACETYL-1-PYRROLINE-13C2 85% (10% W/W IN DCM)",null,2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
[134,3.3185361,2271937.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.687973022460938, 1686.9765625), (53.039577484130859, 15637.884765625), (56.050533294677734, 1789.0465087890625), (56.965793609619141, 15942.1298828125), (59.000152587890625, 1395.6204833984375), (59.991218566894531, 8890.580078125), (71.030067443847656, 10183.2353515625), (74.060653686523438, 2598.90478515625), (74.938308715820312, 13808.2744140625), (78.047477722167969, 1551.3839111328125), (78.512344360351562, 1551.8875732421875), (79.055007934570312, 160019.296875), (80.050376892089844, 2077.556396484375), (80.058135986328125, 2351.423828125), (80.996238708496094, 1967.6236572265625), (88.0223388671875, 14141.6318359375), (89.002639770507812, 9894.7236328125), (89.039321899414062, 2392.807373046875), (89.503555297851562, 8736.23046875), (90.001365661621094, 70407.7109375), (90.006576538085938, 3112.380615234375), (90.503135681152344, 2725.2099609375), (91.001289367675781, 14080.1982421875), (92.948760986328125, 8072.91357421875), (95.049858093261719, 8452.9130859375), (96.045013427734375, 2618.118408203125), (98.007957458496094, 10730.802734375), (98.508865356445312, 12783.44140625), (99.006607055664062, 54528.05078125), (99.012710571289062, 2980.146728515625), (100.00656127929688, 18357.193359375), (101.01109313964844, 2694.507568359375), (101.50945281982422, 11891.521484375), (102.50919342041016, 7456.35205078125), (106.03256988525391, 8040.20263671875), (106.06565093994141, 365505.65625), (107.06899261474609, 11732.078125), (110.51459503173828, 3458.35107421875), (115.96471405029297, 7781.6572265625), (116.05333709716797, 2301.614501953125), (117.95999908447266, 8049.08984375), (119.95736694335938, 25775.41796875), (120.96536254882812, 6722.990234375), (121.95680999755859, 3536.485595703125), (122.965087890625, 2538.665771484375), (133.97549438476562, 2319.615234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZLLASJMIAQWDJH-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.36554431592E-3,"ZLLASJMIAQWDJH-UHFFFAOYSA-N",154819,{"$nulls":3},"C6H9NO","HMDB37863","http://www.hmdb.ca/metabolites/HMDB37863",null,"InChI=1S/C6H9NO/c1-3-6-5(2)7-4-8-6/h4H,3H2,1-2H3","ZLLASJMIAQWDJH-UHFFFAOYSA-N",{"$nulls":6},111.068413908,"5-Ethyl-4-methyloxazole","InChI=1S/C6H9NO/c1-3-6-5(2)7-4-8-6/h4H,3H2,1-2H3","ZLLASJMIAQWDJH-UHFFFAOYSA-N","InChI=1S/C6H9NO/c1-3-6-5(2)7-4-8-6/h4H,3H2,1-2H3","ZLLASJMIAQWDJH-UHFFFAOYSA-N",0,1,0,207286,"http://pubchem.ncbi.nlm.nih.gov/compound/207286","hmdb","5-Ethyl-4-methyloxazole///Oxazole, 5-ethyl-4-methyl-///5-ethyl-4-methyl-1,3-oxazole///BRN 0970362///29584-92-7///AC1L4ICE///Oxazole, 5-ethyl-4-methyl///SCHEMBL2628604///ZLLASJMIAQWDJH-UHFFFAOYSA-N///OXAZOLE,5-ETHYL-4-METHYL-///HE332658///LS-100188",null,154819,{"$nulls":3},"C6H9NO","HMDB37863","http://www.hmdb.ca/metabolites/HMDB37863",null,"InChI=1S/C6H9NO/c1-3-6-5(2)7-4-8-6/h4H,3H2,1-2H3","ZLLASJMIAQWDJH-UHFFFAOYSA-N",{"$nulls":6},111.068413908,"5-Ethyl-4-methyloxazole","InChI=1S/C6H9NO/c1-3-6-5(2)7-4-8-6/h4H,3H2,1-2H3","ZLLASJMIAQWDJH-UHFFFAOYSA-N","InChI=1S/C6H9NO/c1-3-6-5(2)7-4-8-6/h4H,3H2,1-2H3","ZLLASJMIAQWDJH-UHFFFAOYSA-N",0,1,0,207286,"http://pubchem.ncbi.nlm.nih.gov/compound/207286","hmdb","5-Ethyl-4-methyloxazole///Oxazole, 5-ethyl-4-methyl-///5-ethyl-4-methyl-1,3-oxazole///BRN 0970362///29584-92-7///AC1L4ICE///Oxazole, 5-ethyl-4-methyl///SCHEMBL2628604///ZLLASJMIAQWDJH-UHFFFAOYSA-N///OXAZOLE,5-ETHYL-4-METHYL-///HE332658///LS-100188",null,2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
[134,3.3185361,2271937.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.687973022460938, 1686.9765625), (53.039577484130859, 15637.884765625), (56.050533294677734, 1789.0465087890625), (56.965793609619141, 15942.1298828125), (59.000152587890625, 1395.6204833984375), (59.991218566894531, 8890.580078125), (71.030067443847656, 10183.2353515625), (74.060653686523438, 2598.90478515625), (74.938308715820312, 13808.2744140625), (78.047477722167969, 1551.3839111328125), (78.512344360351562, 1551.8875732421875), (79.055007934570312, 160019.296875), (80.050376892089844, 2077.556396484375), (80.058135986328125, 2351.423828125), (80.996238708496094, 1967.6236572265625), (88.0223388671875, 14141.6318359375), (89.002639770507812, 9894.7236328125), (89.039321899414062, 2392.807373046875), (89.503555297851562, 8736.23046875), (90.001365661621094, 70407.7109375), (90.006576538085938, 3112.380615234375), (90.503135681152344, 2725.2099609375), (91.001289367675781, 14080.1982421875), (92.948760986328125, 8072.91357421875), (95.049858093261719, 8452.9130859375), (96.045013427734375, 2618.118408203125), (98.007957458496094, 10730.802734375), (98.508865356445312, 12783.44140625), (99.006607055664062, 54528.05078125), (99.012710571289062, 2980.146728515625), (100.00656127929688, 18357.193359375), (101.01109313964844, 2694.507568359375), (101.50945281982422, 11891.521484375), (102.50919342041016, 7456.35205078125), (106.03256988525391, 8040.20263671875), (106.06565093994141, 365505.65625), (107.06899261474609, 11732.078125), (110.51459503173828, 3458.35107421875), (115.96471405029297, 7781.6572265625), (116.05333709716797, 2301.614501953125), (117.95999908447266, 8049.08984375), (119.95736694335938, 25775.41796875), (120.96536254882812, 6722.990234375), (121.95680999755859, 3536.485595703125), (122.965087890625, 2538.665771484375), (133.97549438476562, 2319.615234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SRXOCFLMVTXDRQ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000713148527794,"SRXOCFLMVTXDRQ-UHFFFAOYSA-N",115915,{"$nulls":3},"C6H9NO","HMDB37837","http://www.hmdb.ca/metabolites/HMDB37837",null,"InChI=1S/C6H9NO/c1-3-6-7-5(2)4-8-6/h4H,3H2,1-2H3","SRXOCFLMVTXDRQ-UHFFFAOYSA-N",{"$nulls":6},111.068413908,"Oxazole, 2-ethyl-4-methyl","InChI=1S/C6H9NO/c1-3-6-7-5(2)4-8-6/h4H,3H2,1-2H3","SRXOCFLMVTXDRQ-UHFFFAOYSA-N","InChI=1S/C6H9NO/c1-3-6-7-5(2)4-8-6/h4H,3H2,1-2H3","SRXOCFLMVTXDRQ-UHFFFAOYSA-N",0,1,0,528405,"http://pubchem.ncbi.nlm.nih.gov/compound/528405","hmdb","Oxazole, 2-ethyl-4-methyl///2-ethyl-4-methyloxazole///2-ethyl-4-methyl-1,3-oxazole///AC1LB35W///Oxazole, 2-ethyl-4-methyl-///SCHEMBL7071890///SRXOCFLMVTXDRQ-UHFFFAOYSA-N///24667-03-6",null,115915,{"$nulls":3},"C6H9NO","HMDB37837","http://www.hmdb.ca/metabolites/HMDB37837",null,"InChI=1S/C6H9NO/c1-3-6-7-5(2)4-8-6/h4H,3H2,1-2H3","SRXOCFLMVTXDRQ-UHFFFAOYSA-N",{"$nulls":6},111.068413908,"Oxazole, 2-ethyl-4-methyl","InChI=1S/C6H9NO/c1-3-6-7-5(2)4-8-6/h4H,3H2,1-2H3","SRXOCFLMVTXDRQ-UHFFFAOYSA-N","InChI=1S/C6H9NO/c1-3-6-7-5(2)4-8-6/h4H,3H2,1-2H3","SRXOCFLMVTXDRQ-UHFFFAOYSA-N",0,1,0,528405,"http://pubchem.ncbi.nlm.nih.gov/compound/528405","hmdb","Oxazole, 2-ethyl-4-methyl///2-ethyl-4-methyloxazole///2-ethyl-4-methyl-1,3-oxazole///AC1LB35W///Oxazole, 2-ethyl-4-methyl-///SCHEMBL7071890///SRXOCFLMVTXDRQ-UHFFFAOYSA-N///24667-03-6",null,2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
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2598.90478515625), (74.938308715820312, 13808.2744140625), (78.047477722167969, 1551.3839111328125), (78.512344360351562, 1551.8875732421875), (79.055007934570312, 160019.296875), (80.050376892089844, 2077.556396484375), (80.058135986328125, 2351.423828125), (80.996238708496094, 1967.6236572265625), (88.0223388671875, 14141.6318359375), (89.002639770507812, 9894.7236328125), (89.039321899414062, 2392.807373046875), (89.503555297851562, 8736.23046875), (90.001365661621094, 70407.7109375), (90.006576538085938, 3112.380615234375), (90.503135681152344, 2725.2099609375), (91.001289367675781, 14080.1982421875), (92.948760986328125, 8072.91357421875), (95.049858093261719, 8452.9130859375), (96.045013427734375, 2618.118408203125), (98.007957458496094, 10730.802734375), (98.508865356445312, 12783.44140625), (99.006607055664062, 54528.05078125), (99.012710571289062, 2980.146728515625), (100.00656127929688, 18357.193359375), (101.01109313964844, 2694.507568359375), (101.50945281982422, 11891.521484375), (102.50919342041016, 7456.35205078125), (106.03256988525391, 8040.20263671875), (106.06565093994141, 365505.65625), (107.06899261474609, 11732.078125), (110.51459503173828, 3458.35107421875), (115.96471405029297, 7781.6572265625), (116.05333709716797, 2301.614501953125), (117.95999908447266, 8049.08984375), (119.95736694335938, 25775.41796875), (120.96536254882812, 6722.990234375), (121.95680999755859, 3536.485595703125), (122.965087890625, 2538.665771484375), (133.97549438476562, 2319.615234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZRLDBDZSLLGDOX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00119024950004,"ZRLDBDZSLLGDOX-UHFFFAOYSA-N",156416,{"$nulls":3},"C6H9NO","HMDB40148","http://www.hmdb.ca/metabolites/HMDB40148",null,"InChI=1S/C6H9NO/c1-4-5(2)8-6(3)7-4/h1-3H3","ZRLDBDZSLLGDOX-UHFFFAOYSA-N",{"$nulls":6},111.068413908,"2,4,5-TRIMETHYLOXAZOLE","InChI=1S/C6H9NO/c1-4-5(2)8-6(3)7-4/h1-3H3","ZRLDBDZSLLGDOX-UHFFFAOYSA-N","InChI=1S/C6H9NO/c1-4-5(2)8-6(3)7-4/h1-3H3","ZRLDBDZSLLGDOX-UHFFFAOYSA-N",0,1,0,30215,"http://pubchem.ncbi.nlm.nih.gov/compound/30215","hmdb","2,4,5-TRIMETHYLOXAZOLE///20662-84-4///Trimethyloxazole///Oxazole, trimethyl-///2,4,5-Trimethyl-1,3-oxazole///2,4,5-Trimethyl oxazole///ZRLDBDZSLLGDOX-UHFFFAOYSA-N///EINECS 243-952-4///ZINC00003184///PubChem8636///trimethyl-1,3-oxazole///ACMC-1CH4W///2,4,5-trimethyl-oxazole///UNII-B04PF51WXI///AC1L1J1L///B04PF51WXI///Oxazole, 2,4,5-trimethyl///SCHEMBL76903///193704_ALDRICH///ZINC3184///Jsp004233///CTK8B1159///2,4,5-Trimethyl-1,3-oxazole #///0593AB///ANW-24180///MFCD00005308///AKOS015900489///LS20281///AJ-08170///AK115083///AN-18536///HE019472///HE143585///KB-17134///ZB000536///DB-045329///LS-184970///ST2415709///TC-112925///FT-0609818///FT-0609819///ST51053846///S-8029///A814792///I14-0357///W-107601///InChI=1/C6H9NO/c1-4-5(2)8-6(3)7-4/h1-3H",null,156416,{"$nulls":3},"C6H9NO","HMDB40148","http://www.hmdb.ca/metabolites/HMDB40148",null,"InChI=1S/C6H9NO/c1-4-5(2)8-6(3)7-4/h1-3H3","ZRLDBDZSLLGDOX-UHFFFAOYSA-N",{"$nulls":6},111.068413908,"2,4,5-TRIMETHYLOXAZOLE","InChI=1S/C6H9NO/c1-4-5(2)8-6(3)7-4/h1-3H3","ZRLDBDZSLLGDOX-UHFFFAOYSA-N","InChI=1S/C6H9NO/c1-4-5(2)8-6(3)7-4/h1-3H3","ZRLDBDZSLLGDOX-UHFFFAOYSA-N",0,1,0,30215,"http://pubchem.ncbi.nlm.nih.gov/compound/30215","hmdb","2,4,5-TRIMETHYLOXAZOLE///20662-84-4///Trimethyloxazole///Oxazole, trimethyl-///2,4,5-Trimethyl-1,3-oxazole///2,4,5-Trimethyl oxazole///ZRLDBDZSLLGDOX-UHFFFAOYSA-N///EINECS 243-952-4///ZINC00003184///PubChem8636///trimethyl-1,3-oxazole///ACMC-1CH4W///2,4,5-trimethyl-oxazole///UNII-B04PF51WXI///AC1L1J1L///B04PF51WXI///Oxazole, 2,4,5-trimethyl///SCHEMBL76903///193704_ALDRICH///ZINC3184///Jsp004233///CTK8B1159///2,4,5-Trimethyl-1,3-oxazole #///0593AB///ANW-24180///MFCD00005308///AKOS015900489///LS20281///AJ-08170///AK115083///AN-18536///HE019472///HE143585///KB-17134///ZB000536///DB-045329///LS-184970///ST2415709///TC-112925///FT-0609818///FT-0609819///ST51053846///S-8029///A814792///I14-0357///W-107601///InChI=1/C6H9NO/c1-4-5(2)8-6(3)7-4/h1-3H",null,2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
[134,3.3185361,2271937.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.687973022460938, 1686.9765625), (53.039577484130859, 15637.884765625), (56.050533294677734, 1789.0465087890625), (56.965793609619141, 15942.1298828125), (59.000152587890625, 1395.6204833984375), (59.991218566894531, 8890.580078125), (71.030067443847656, 10183.2353515625), (74.060653686523438, 2598.90478515625), (74.938308715820312, 13808.2744140625), (78.047477722167969, 1551.3839111328125), (78.512344360351562, 1551.8875732421875), (79.055007934570312, 160019.296875), (80.050376892089844, 2077.556396484375), (80.058135986328125, 2351.423828125), (80.996238708496094, 1967.6236572265625), (88.0223388671875, 14141.6318359375), (89.002639770507812, 9894.7236328125), (89.039321899414062, 2392.807373046875), (89.503555297851562, 8736.23046875), (90.001365661621094, 70407.7109375), (90.006576538085938, 3112.380615234375), (90.503135681152344, 2725.2099609375), (91.001289367675781, 14080.1982421875), (92.948760986328125, 8072.91357421875), (95.049858093261719, 8452.9130859375), (96.045013427734375, 2618.118408203125), (98.007957458496094, 10730.802734375), (98.508865356445312, 12783.44140625), (99.006607055664062, 54528.05078125), (99.012710571289062, 2980.146728515625), (100.00656127929688, 18357.193359375), (101.01109313964844, 2694.507568359375), (101.50945281982422, 11891.521484375), (102.50919342041016, 7456.35205078125), (106.03256988525391, 8040.20263671875), (106.06565093994141, 365505.65625), (107.06899261474609, 11732.078125), (110.51459503173828, 3458.35107421875), (115.96471405029297, 7781.6572265625), (116.05333709716797, 2301.614501953125), (117.95999908447266, 8049.08984375), (119.95736694335938, 25775.41796875), (120.96536254882812, 6722.990234375), (121.95680999755859, 3536.485595703125), (122.965087890625, 2538.665771484375), (133.97549438476562, 2319.615234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ADIDFXCLFPHHLE-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000713148527794,"ADIDFXCLFPHHLE-UHFFFAOYSA-N",1379,{"$nulls":3},"C6H9NO","HMDB37858","http://www.hmdb.ca/metabolites/HMDB37858",null,"InChI=1S/C6H9NO/c1-3-6-7-4-5(2)8-6/h4H,3H2,1-2H3","ADIDFXCLFPHHLE-UHFFFAOYSA-N",{"$nulls":6},111.068413908,"Oxazole, 2-ethyl-5-methyl","InChI=1S/C6H9NO/c1-3-6-7-4-5(2)8-6/h4H,3H2,1-2H3","ADIDFXCLFPHHLE-UHFFFAOYSA-N","InChI=1S/C6H9NO/c1-3-6-7-4-5(2)8-6/h4H,3H2,1-2H3","ADIDFXCLFPHHLE-UHFFFAOYSA-N",0,1,0,528403,"http://pubchem.ncbi.nlm.nih.gov/compound/528403","hmdb","Oxazole, 2-ethyl-5-methyl///2-Ethyl-5-methyloxazole///2-ethyl-5-methyl-1,3-oxazole///AC1LB35Q///Oxazole, 2-ethyl-5-methyl-///SCHEMBL7880120///ADIDFXCLFPHHLE-UHFFFAOYSA-N///42463-54-7",null,1379,{"$nulls":3},"C6H9NO","HMDB37858","http://www.hmdb.ca/metabolites/HMDB37858",null,"InChI=1S/C6H9NO/c1-3-6-7-4-5(2)8-6/h4H,3H2,1-2H3","ADIDFXCLFPHHLE-UHFFFAOYSA-N",{"$nulls":6},111.068413908,"Oxazole, 2-ethyl-5-methyl","InChI=1S/C6H9NO/c1-3-6-7-4-5(2)8-6/h4H,3H2,1-2H3","ADIDFXCLFPHHLE-UHFFFAOYSA-N","InChI=1S/C6H9NO/c1-3-6-7-4-5(2)8-6/h4H,3H2,1-2H3","ADIDFXCLFPHHLE-UHFFFAOYSA-N",0,1,0,528403,"http://pubchem.ncbi.nlm.nih.gov/compound/528403","hmdb","Oxazole, 2-ethyl-5-methyl///2-Ethyl-5-methyloxazole///2-ethyl-5-methyl-1,3-oxazole///AC1LB35Q///Oxazole, 2-ethyl-5-methyl-///SCHEMBL7880120///ADIDFXCLFPHHLE-UHFFFAOYSA-N///42463-54-7",null,2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
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It is a histamine H2-receptor agonist used clinically to test gastric secretory function.///The dihydrochloride salt of betazole.","C5H9N3","HMDB14417","http://www.hmdb.ca/metabolites/HMDB14417",null,"InChI=1S/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)","JXDFEQONERDKSS-UHFFFAOYSA-N",{"$nulls":6},111.079647288,"BETAZOLE","InChI=1S/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)","JXDFEQONERDKSS-UHFFFAOYSA-N","InChI=1S/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)","JXDFEQONERDKSS-UHFFFAOYSA-N",0,1,0,7741,"http://pubchem.ncbi.nlm.nih.gov/compound/7741","chebi///wikidata///hmdb","BETAZOLE///Ametazole///1H-Pyrazole-3-ethanamine///3-(2-Aminoethyl)pyrazole///2-(1H-pyrazol-5-yl)ethanamine///Betazolo [DCIT]///Betazolum///Betazol///Betazol [INN-Spanish]///Betazolum [INN-Latin]///105-20-4///Histalog///Betazole [INN]///2-(3-Pyrazolyl)ethylamine///Betazolo///2-(1H-Pyrazol-3-yl)ethanamine///3-(beta-aminoethyl)pyrazole///Prestwick-01E04///UNII-1C065P542O///CHEBI:59170///AC1Q4WVG///Prestwick0_000043///Prestwick1_000043///Prestwick2_000043///Prestwick3_000043///EINECS 203-278-3///Lilly 96791///AC1L1PG3///BSPBio_000165///SPBio_002086///BPBio1_000183///138-92-1 (di-hydrochloride)///JXDFEQONERDKSS-UHFFFAOYSA-N///2-(1H-Pyrazol-3-yl)-ethylamine///2-(1H-pyrazol-5-yl)ethan-1-amine///AR-1H9721///DB00272///NCGC00016995-01///NCGC00016995-02///LS-171948///AB00514680///L000831///Histalogreg///CID7741///3-Aminoethylpyrazole///SCHEMBL157155///GTPL7126///Pyrazole, 3-(2-aminoethyl)-///ZINC1028///CHEMBL1201323///CTK0I1357///2-(1H-Pyrazol-3-yl)ethanamine #///1009AJ///DAP001081///2-(1H-pyrazol-3-yl)ethan-1-amine///AKOS005362497///AKOS009209017///1C065P542O///AB60568///MCULE-6411210232///AJ-07952///AK105476///BP-10560///KB-220235///R4823///Y-6432",null,58551,"CHEBI:31280///CHEBI:59170","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31280///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59170","Pyrazole in which a hydrogen adjacent to one of the nitrogen atoms is substituted by a 2-aminoethyl group. It is a histamine H2-receptor agonist used clinically to test gastric secretory function.///The dihydrochloride salt of betazole.","C5H9N3","HMDB14417","http://www.hmdb.ca/metabolites/HMDB14417",null,"InChI=1S/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)","JXDFEQONERDKSS-UHFFFAOYSA-N",{"$nulls":6},111.079647288,"BETAZOLE","InChI=1S/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)","JXDFEQONERDKSS-UHFFFAOYSA-N","InChI=1S/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)","JXDFEQONERDKSS-UHFFFAOYSA-N",0,1,0,7741,"http://pubchem.ncbi.nlm.nih.gov/compound/7741","chebi///wikidata///hmdb","BETAZOLE///Ametazole///1H-Pyrazole-3-ethanamine///3-(2-Aminoethyl)pyrazole///2-(1H-pyrazol-5-yl)ethanamine///Betazolo [DCIT]///Betazolum///Betazol///Betazol [INN-Spanish]///Betazolum [INN-Latin]///105-20-4///Histalog///Betazole [INN]///2-(3-Pyrazolyl)ethylamine///Betazolo///2-(1H-Pyrazol-3-yl)ethanamine///3-(beta-aminoethyl)pyrazole///Prestwick-01E04///UNII-1C065P542O///CHEBI:59170///AC1Q4WVG///Prestwick0_000043///Prestwick1_000043///Prestwick2_000043///Prestwick3_000043///EINECS 203-278-3///Lilly 96791///AC1L1PG3///BSPBio_000165///SPBio_002086///BPBio1_000183///138-92-1 (di-hydrochloride)///JXDFEQONERDKSS-UHFFFAOYSA-N///2-(1H-Pyrazol-3-yl)-ethylamine///2-(1H-pyrazol-5-yl)ethan-1-amine///AR-1H9721///DB00272///NCGC00016995-01///NCGC00016995-02///LS-171948///AB00514680///L000831///Histalogreg///CID7741///3-Aminoethylpyrazole///SCHEMBL157155///GTPL7126///Pyrazole, 3-(2-aminoethyl)-///ZINC1028///CHEMBL1201323///CTK0I1357///2-(1H-Pyrazol-3-yl)ethanamine #///1009AJ///DAP001081///2-(1H-pyrazol-3-yl)ethan-1-amine///AKOS005362497///AKOS009209017///1C065P542O///AB60568///MCULE-6411210232///AJ-07952///AK105476///BP-10560///KB-220235///R4823///Y-6432",null,2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
[134,3.3185361,2271937.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.687973022460938, 1686.9765625), (53.039577484130859, 15637.884765625), (56.050533294677734, 1789.0465087890625), (56.965793609619141, 15942.1298828125), (59.000152587890625, 1395.6204833984375), (59.991218566894531, 8890.580078125), (71.030067443847656, 10183.2353515625), (74.060653686523438, 2598.90478515625), (74.938308715820312, 13808.2744140625), (78.047477722167969, 1551.3839111328125), (78.512344360351562, 1551.8875732421875), (79.055007934570312, 160019.296875), (80.050376892089844, 2077.556396484375), (80.058135986328125, 2351.423828125), (80.996238708496094, 1967.6236572265625), (88.0223388671875, 14141.6318359375), (89.002639770507812, 9894.7236328125), (89.039321899414062, 2392.807373046875), (89.503555297851562, 8736.23046875), (90.001365661621094, 70407.7109375), (90.006576538085938, 3112.380615234375), (90.503135681152344, 2725.2099609375), (91.001289367675781, 14080.1982421875), (92.948760986328125, 8072.91357421875), (95.049858093261719, 8452.9130859375), (96.045013427734375, 2618.118408203125), (98.007957458496094, 10730.802734375), (98.508865356445312, 12783.44140625), (99.006607055664062, 54528.05078125), (99.012710571289062, 2980.146728515625), (100.00656127929688, 18357.193359375), (101.01109313964844, 2694.507568359375), (101.50945281982422, 11891.521484375), (102.50919342041016, 7456.35205078125), (106.03256988525391, 8040.20263671875), (106.06565093994141, 365505.65625), (107.06899261474609, 11732.078125), (110.51459503173828, 3458.35107421875), (115.96471405029297, 7781.6572265625), (116.05333709716797, 2301.614501953125), (117.95999908447266, 8049.08984375), (119.95736694335938, 25775.41796875), (120.96536254882812, 6722.990234375), (121.95680999755859, 3536.485595703125), (122.965087890625, 2538.665771484375), (133.97549438476562, 2319.615234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NTYJJOPFIAHURM-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.59043574248e-05,"d":"3.59E-05"},"NTYJJOPFIAHURM-UHFFFAOYSA-N",83865,"CHEBI:51193///CHEBI:18295///CHEBI:58432","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51193///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18295///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58432","A phosphate salt that is the diphosphate salt of histamine.///An ammonium ion that is the conjugate acid of histamine protonated on the side-chain nitrogen.///A 1H-imidazol-4-yl group substituted at position C-4 by a 2-aminoethyl group.","C5H9N3","HMDB14805///HMDB60263///HMDB00870","http://www.hmdb.ca/metabolites/HMDB14805///http://www.hmdb.ca/metabolites/HMDB60263///http://www.hmdb.ca/metabolites/HMDB00870",null,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","NTYJJOPFIAHURM-UHFFFAOYSA-N",null,"C00388","http://www.genome.jp/dbget-bin/www_bget?C00388",null,null,"HISTAMINE",111.079647288,"histamine","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","NTYJJOPFIAHURM-UHFFFAOYSA-N","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","NTYJJOPFIAHURM-UHFFFAOYSA-N",0,1,0,774,"http://pubchem.ncbi.nlm.nih.gov/compound/774","chebi///msmls///wikidata///metacyc///hmdb","histamine///2-(1H-imidazol-5-yl)ethanamine///51-45-6///Ergotidine///2-(4-Imidazolyl)ethylamine///Ergamine///Theramine///Eramin///1H-Imidazole-4-ethanamine///5-Imidazoleethylamine///Free histamine///2-(1H-Imidazol-4-yl)ethanamine///2-Imidazol-4-ylethylamine///beta-Aminoethylimidazole///4-(2-Aminoethyl)-1H-imidazole///Imidazole-4-ethylamine///beta-Aminoethylglyoxaline///4-Imidazoleethylamine///L-histamine///beta-Imidazolyl-4-ethylamine///Ethylamine, 2-imidazol-4-yl-///2-(1H-imidazol-4-yl)ethan-1-amine///Imidazole, 4-(2-aminoethyl)-///1H-Imidazole-5-ethanamine///Histamine, Free Base///Istamina///65592-96-3///Histamine Base///beta-aminothethylglyoxaline///L-Histamin base///[3H]histamine///4-(2-Aminoethyl)imidazole///peremin///Histamine [USAN]///Istamina [Italian]///2-(1H-Imidazol-4-yl)ethylamine///2-(3H-Imidazol-4-yl)-ethylamine///CHEMBL90///NSC 33792///b-Imidazolyl-4-ethylamine///2-(4-Imidazolyl)ethanamine///2-[4-Imidazolyl]ethylamine///2-imidazol-4-yl-Ethylamine///Histamin///CCRIS 6535///.beta.-Imidazolyl-4-ethylamine///CHEBI:18295///HSDB 3338///2-(1H-Imidazol-5-yl)ethylamine///NTYJJOPFIAHURM-UHFFFAOYSA-N",null,83865,"CHEBI:51193///CHEBI:18295///CHEBI:58432","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51193///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18295///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58432","A phosphate salt that is the diphosphate salt of histamine.///An ammonium ion that is the conjugate acid of histamine protonated on the side-chain nitrogen.///A 1H-imidazol-4-yl group substituted at position C-4 by a 2-aminoethyl group.","C5H9N3","HMDB14805///HMDB60263///HMDB00870","http://www.hmdb.ca/metabolites/HMDB14805///http://www.hmdb.ca/metabolites/HMDB60263///http://www.hmdb.ca/metabolites/HMDB00870",null,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","NTYJJOPFIAHURM-UHFFFAOYSA-N",null,"C00388","http://www.genome.jp/dbget-bin/www_bget?C00388",null,null,"HISTAMINE",111.079647288,"histamine","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","NTYJJOPFIAHURM-UHFFFAOYSA-N","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)","NTYJJOPFIAHURM-UHFFFAOYSA-N",0,1,0,774,"http://pubchem.ncbi.nlm.nih.gov/compound/774","chebi///msmls///wikidata///metacyc///hmdb","histamine///2-(1H-imidazol-5-yl)ethanamine///51-45-6///Ergotidine///2-(4-Imidazolyl)ethylamine///Ergamine///Theramine///Eramin///1H-Imidazole-4-ethanamine///5-Imidazoleethylamine///Free histamine///2-(1H-Imidazol-4-yl)ethanamine///2-Imidazol-4-ylethylamine///beta-Aminoethylimidazole///4-(2-Aminoethyl)-1H-imidazole///Imidazole-4-ethylamine///beta-Aminoethylglyoxaline///4-Imidazoleethylamine///L-histamine///beta-Imidazolyl-4-ethylamine///Ethylamine, 2-imidazol-4-yl-///2-(1H-imidazol-4-yl)ethan-1-amine///Imidazole, 4-(2-aminoethyl)-///1H-Imidazole-5-ethanamine///Histamine, Free Base///Istamina///65592-96-3///Histamine Base///beta-aminothethylglyoxaline///L-Histamin base///[3H]histamine///4-(2-Aminoethyl)imidazole///peremin///Histamine [USAN]///Istamina [Italian]///2-(1H-Imidazol-4-yl)ethylamine///2-(3H-Imidazol-4-yl)-ethylamine///CHEMBL90///NSC 33792///b-Imidazolyl-4-ethylamine///2-(4-Imidazolyl)ethanamine///2-[4-Imidazolyl]ethylamine///2-imidazol-4-yl-Ethylamine///Histamin///CCRIS 6535///.beta.-Imidazolyl-4-ethylamine///CHEBI:18295///HSDB 3338///2-(1H-Imidazol-5-yl)ethylamine///NTYJJOPFIAHURM-UHFFFAOYSA-N",null,2434,"ND","GenotypeAN2",422509.11875,165295.962336,2.55607646296,0.0377671942574,"134.0603@3.18",0.137873791399,3.18]
[138,1.1155445,360631.28125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.228305816650391, 1813.7076416015625), (55.935317993164062, 1465.58447265625), (56.943141937255859, 6911.517578125), (56.96563720703125, 9335.9775390625), (57.518867492675781, 1312.7066650390625), (62.555767059326172, 1341.2779541015625), (72.937889099121094, 10382.09375), (74.9534912109375, 2501.2470703125), (78.997932434082031, 2052.939697265625), (80.686042785644531, 1436.6495361328125), (84.960418701171875, 103038.3046875), (88.93267822265625, 2040.174560546875), (90.942977905273438, 2994.593505859375), (90.94830322265625, 44618.6015625), (91.054695129394531, 1617.2564697265625), (91.948493957519531, 4009.48681640625), (95.049598693847656, 7845.67236328125), (96.392868041992188, 1518.2398681640625), (97.008140563964844, 22779.630859375), (99.314292907714844, 1980.6409912109375), (102.970703125, 26295.123046875), (106.94314575195312, 2589.6396484375), (108.95856475830078, 11584.0322265625), (110.06047058105469, 4180.6083984375), (114.66867828369141, 1701.1153564453125), (116.97229766845703, 2094.539794921875), (118.94286346435547, 10596.8271484375), (119.94334411621094, 1927.2830810546875), (120.04470062255859, 20677.5390625), (120.98100280761719, 7570.27001953125), (121.02873992919922, 113191.28125), (122.03217315673828, 2533.64990234375), (129.17738342285156, 1636.4049072265625), (136.95347595214844, 11514.1826171875), (137.10769653320312, 1988.05615234375), (138.01777648925781, 1958.553466796875), (138.03436279296875, 9181.8408203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DTPFDWCBDYPUHO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.16302047554E-3,"DTPFDWCBDYPUHO-UHFFFAOYSA-N",25107,{"$nulls":3},"C6H5N2O2-",{"$nulls":3},"InChI=1S/C6H5N2O2/c9-7-8(10)6-4-2-1-3-5-6/h1-5H/q-1","DTPFDWCBDYPUHO-UHFFFAOYSA-N",{"$nulls":6},137.03565098,"2-oxo-1-phenylhydrazinolate","InChI=1S/C6H5N2O2/c9-7-8(10)6-4-2-1-3-5-6/h1-5H/q-1","DTPFDWCBDYPUHO-UHFFFAOYSA-N","InChI=1S/C6H5N2O2/c9-7-8(10)6-4-2-1-3-5-6/h1-5H/q-1","DTPFDWCBDYPUHO-UHFFFAOYSA-N",0,1,-1,161122,"http://pubchem.ncbi.nlm.nih.gov/compound/161122","wikidata","2-oxo-1-phenylhydrazinolate///CUPFERRON///135-20-6///Oxylatonitrosophenylamine///AC1L4OUM///KSC519O0N///N-oxido-N-phenylnitrous amide///AC1Q6R41///CTK4B9706///AR-1E4607///AR-1E4608///NCGC00091873-02///LS-190406///Benzenamine,N-hydroxy-N-nitroso-, ammonium salt (1:1)",null,25107,{"$nulls":3},"C6H5N2O2-",{"$nulls":3},"InChI=1S/C6H5N2O2/c9-7-8(10)6-4-2-1-3-5-6/h1-5H/q-1","DTPFDWCBDYPUHO-UHFFFAOYSA-N",{"$nulls":6},137.03565098,"2-oxo-1-phenylhydrazinolate","InChI=1S/C6H5N2O2/c9-7-8(10)6-4-2-1-3-5-6/h1-5H/q-1","DTPFDWCBDYPUHO-UHFFFAOYSA-N","InChI=1S/C6H5N2O2/c9-7-8(10)6-4-2-1-3-5-6/h1-5H/q-1","DTPFDWCBDYPUHO-UHFFFAOYSA-N",0,1,-1,161122,"http://pubchem.ncbi.nlm.nih.gov/compound/161122","wikidata","2-oxo-1-phenylhydrazinolate///CUPFERRON///135-20-6///Oxylatonitrosophenylamine///AC1L4OUM///KSC519O0N///N-oxido-N-phenylnitrous amide///AC1Q6R41///CTK4B9706///AR-1E4607///AR-1E4608///NCGC00091873-02///LS-190406///Benzenamine,N-hydroxy-N-nitroso-, ammonium salt (1:1)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.1155445,360631.28125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.228305816650391, 1813.7076416015625), (55.935317993164062, 1465.58447265625), (56.943141937255859, 6911.517578125), (56.96563720703125, 9335.9775390625), (57.518867492675781, 1312.7066650390625), (62.555767059326172, 1341.2779541015625), (72.937889099121094, 10382.09375), (74.9534912109375, 2501.2470703125), (78.997932434082031, 2052.939697265625), (80.686042785644531, 1436.6495361328125), (84.960418701171875, 103038.3046875), (88.93267822265625, 2040.174560546875), (90.942977905273438, 2994.593505859375), (90.94830322265625, 44618.6015625), (91.054695129394531, 1617.2564697265625), (91.948493957519531, 4009.48681640625), (95.049598693847656, 7845.67236328125), (96.392868041992188, 1518.2398681640625), (97.008140563964844, 22779.630859375), (99.314292907714844, 1980.6409912109375), (102.970703125, 26295.123046875), (106.94314575195312, 2589.6396484375), (108.95856475830078, 11584.0322265625), (110.06047058105469, 4180.6083984375), (114.66867828369141, 1701.1153564453125), (116.97229766845703, 2094.539794921875), (118.94286346435547, 10596.8271484375), (119.94334411621094, 1927.2830810546875), (120.04470062255859, 20677.5390625), (120.98100280761719, 7570.27001953125), (121.02873992919922, 113191.28125), (122.03217315673828, 2533.64990234375), (129.17738342285156, 1636.4049072265625), (136.95347595214844, 11514.1826171875), (137.10769653320312, 1988.05615234375), (138.01777648925781, 1958.553466796875), (138.03436279296875, 9181.8408203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YNBADRVTZLEFNH-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000419423247569,"YNBADRVTZLEFNH-UHFFFAOYSA-N",148703,{"$nulls":3},"C7H7NO2","HMDB29806","http://www.hmdb.ca/metabolites/HMDB29806",null,"InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"METHYL NICOTINATE","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",0,1,0,7151,"http://pubchem.ncbi.nlm.nih.gov/compound/7151","hmdb","METHYL NICOTINATE///93-60-7///Nikomet///Nicotinic acid methyl ester///Methylnicotinate///Nicometh///Methyl 3-pyridinecarboxylate///methyl pyridine-3-carboxylate///3-Pyridinecarboxylic acid, methyl ester///Methyl-nicotinate///Nicotinic acid, methyl ester///3-(Carbomethoxy)pyridine///m-(Methoxycarbonyl)pyridine///3-(Methoxycarbonyl)pyridine///3-Picolinic acid methyl ester///UNII-7B1AVU9DJN///NSC 13126///FEMA No. 3709///YNBADRVTZLEFNH-UHFFFAOYSA-N///EINECS 202-261-8///MFCD00006388///3-Carbomethoxypyridine///BRN 0113951///NCGC00159479-02///AI3-19241///WLN: T6NJ CVO1///DSSTox_CID_24471///DSSTox_RID_80253///DSSTox_GSID_44471///CAS-93-60-7///123574-61-8///Heat spray///3PyrCOOMe///Heat spray (TN)///Nicotinic acid methyl///ACMC-20aioj///PubChem11724///AC1Q5ZBZ///7B1AVU9DJN///Methyl nicotinate (USAN)///AC1L1O4J///SCHEMBL24566///M59203_ALDRICH///KSC274Q6R///W370908_ALDRICH///CHEMBL379845///ZINC1706///3-Picolinic acid  methyl ester///72420_FLUKA///BB_SC-6260",null,148703,{"$nulls":3},"C7H7NO2","HMDB29806","http://www.hmdb.ca/metabolites/HMDB29806",null,"InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"METHYL NICOTINATE","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",0,1,0,7151,"http://pubchem.ncbi.nlm.nih.gov/compound/7151","hmdb","METHYL NICOTINATE///93-60-7///Nikomet///Nicotinic acid methyl ester///Methylnicotinate///Nicometh///Methyl 3-pyridinecarboxylate///methyl pyridine-3-carboxylate///3-Pyridinecarboxylic acid, methyl ester///Methyl-nicotinate///Nicotinic acid, methyl ester///3-(Carbomethoxy)pyridine///m-(Methoxycarbonyl)pyridine///3-(Methoxycarbonyl)pyridine///3-Picolinic acid methyl ester///UNII-7B1AVU9DJN///NSC 13126///FEMA No. 3709///YNBADRVTZLEFNH-UHFFFAOYSA-N///EINECS 202-261-8///MFCD00006388///3-Carbomethoxypyridine///BRN 0113951///NCGC00159479-02///AI3-19241///WLN: T6NJ CVO1///DSSTox_CID_24471///DSSTox_RID_80253///DSSTox_GSID_44471///CAS-93-60-7///123574-61-8///Heat spray///3PyrCOOMe///Heat spray (TN)///Nicotinic acid methyl///ACMC-20aioj///PubChem11724///AC1Q5ZBZ///7B1AVU9DJN///Methyl nicotinate (USAN)///AC1L1O4J///SCHEMBL24566///M59203_ALDRICH///KSC274Q6R///W370908_ALDRICH///CHEMBL379845///ZINC1706///3-Picolinic acid  methyl ester///72420_FLUKA///BB_SC-6260",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.1155445,360631.28125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.228305816650391, 1813.7076416015625), (55.935317993164062, 1465.58447265625), (56.943141937255859, 6911.517578125), (56.96563720703125, 9335.9775390625), (57.518867492675781, 1312.7066650390625), (62.555767059326172, 1341.2779541015625), (72.937889099121094, 10382.09375), (74.9534912109375, 2501.2470703125), (78.997932434082031, 2052.939697265625), (80.686042785644531, 1436.6495361328125), (84.960418701171875, 103038.3046875), (88.93267822265625, 2040.174560546875), (90.942977905273438, 2994.593505859375), (90.94830322265625, 44618.6015625), (91.054695129394531, 1617.2564697265625), (91.948493957519531, 4009.48681640625), (95.049598693847656, 7845.67236328125), (96.392868041992188, 1518.2398681640625), (97.008140563964844, 22779.630859375), (99.314292907714844, 1980.6409912109375), (102.970703125, 26295.123046875), (106.94314575195312, 2589.6396484375), (108.95856475830078, 11584.0322265625), (110.06047058105469, 4180.6083984375), (114.66867828369141, 1701.1153564453125), (116.97229766845703, 2094.539794921875), (118.94286346435547, 10596.8271484375), (119.94334411621094, 1927.2830810546875), (120.04470062255859, 20677.5390625), (120.98100280761719, 7570.27001953125), (121.02873992919922, 113191.28125), (122.03217315673828, 2533.64990234375), (129.17738342285156, 1636.4049072265625), (136.95347595214844, 11514.1826171875), (137.10769653320312, 1988.05615234375), (138.01777648925781, 1958.553466796875), (138.03436279296875, 9181.8408203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RWZYAGGXGHYGMB-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0274856381167,"RWZYAGGXGHYGMB-UHFFFAOYSA-N",110602,"CHEBI:30754///CHEBI:16567","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30754///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16567","An aminobenzoic acid that is benzoic acid having a single amino substituent located at position 2. It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system.///An aminobenzoate that is the conjugate base of anthranilic acid, obtained by deprotonation of the carboxy group.","C7H7NO2","HMDB01123","http://www.hmdb.ca/metabolites/HMDB01123",null,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",null,"C00108","http://www.genome.jp/dbget-bin/www_bget?C00108",null,null,"ANTHRANILATE",137.047678464,"anthranilic acid","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",0,1,0,227,"http://pubchem.ncbi.nlm.nih.gov/compound/227","chebi///msmls///wikidata///metacyc///hmdb","anthranilic acid///2-aminobenzoic acid///o-aminobenzoic acid///118-92-3///anthranilate///o-Anthranilic acid///o-Carboxyaniline///2-Carboxyaniline///vitamin L1///Benzoic acid, 2-amino-///1-Amino-2-carboxybenzene///Carboxyaniline///2-amino-Benzoic acid///Vitamin L///Kyselina anthranilova///Kyselina o-aminobenzoova///Benzoic acid, o-amino-///NCI-C01730///Anthranate///Caswell No. 033G///Anthranic acid///o-Anthranilate///o-amino-Benzoate///2-amino-Benzoate///6-AMINOBENZOIC ACID///amino benzoic acid///anthranilic acid gr///Kyselina anthranilova [Czech]///2-Aminophenylacetate///o-Aminobenzoate///o-amino-Benzoic acid///2-amino benzoic acid///Benzoic acid, amino-///Kyselina o-aminobenzoova [Czech]///NSC 144///H-2-Abz-OH///CCRIS 49///BRN 0471803///UNII-0YS975XI6W///AI3-02408///CHEBI:30754///HSDB 1321///RWZYAGGXGHYGMB-UHFFFAOYSA-N///EINECS 204-287-5///SBB007560///NCGC00091175-01///DSSTox_CID_94///Cupric anthranilate///NSC 3937///DSSTox_RID_75363",null,110602,"CHEBI:30754///CHEBI:16567","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30754///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16567","An aminobenzoic acid that is benzoic acid having a single amino substituent located at position 2. It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system.///An aminobenzoate that is the conjugate base of anthranilic acid, obtained by deprotonation of the carboxy group.","C7H7NO2","HMDB01123","http://www.hmdb.ca/metabolites/HMDB01123",null,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",null,"C00108","http://www.genome.jp/dbget-bin/www_bget?C00108",null,null,"ANTHRANILATE",137.047678464,"anthranilic acid","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",0,1,0,227,"http://pubchem.ncbi.nlm.nih.gov/compound/227","chebi///msmls///wikidata///metacyc///hmdb","anthranilic acid///2-aminobenzoic acid///o-aminobenzoic acid///118-92-3///anthranilate///o-Anthranilic acid///o-Carboxyaniline///2-Carboxyaniline///vitamin L1///Benzoic acid, 2-amino-///1-Amino-2-carboxybenzene///Carboxyaniline///2-amino-Benzoic acid///Vitamin L///Kyselina anthranilova///Kyselina o-aminobenzoova///Benzoic acid, o-amino-///NCI-C01730///Anthranate///Caswell No. 033G///Anthranic acid///o-Anthranilate///o-amino-Benzoate///2-amino-Benzoate///6-AMINOBENZOIC ACID///amino benzoic acid///anthranilic acid gr///Kyselina anthranilova [Czech]///2-Aminophenylacetate///o-Aminobenzoate///o-amino-Benzoic acid///2-amino benzoic acid///Benzoic acid, amino-///Kyselina o-aminobenzoova [Czech]///NSC 144///H-2-Abz-OH///CCRIS 49///BRN 0471803///UNII-0YS975XI6W///AI3-02408///CHEBI:30754///HSDB 1321///RWZYAGGXGHYGMB-UHFFFAOYSA-N///EINECS 204-287-5///SBB007560///NCGC00091175-01///DSSTox_CID_94///Cupric anthranilate///NSC 3937///DSSTox_RID_75363",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.1155445,360631.28125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.228305816650391, 1813.7076416015625), (55.935317993164062, 1465.58447265625), (56.943141937255859, 6911.517578125), (56.96563720703125, 9335.9775390625), (57.518867492675781, 1312.7066650390625), (62.555767059326172, 1341.2779541015625), (72.937889099121094, 10382.09375), (74.9534912109375, 2501.2470703125), (78.997932434082031, 2052.939697265625), (80.686042785644531, 1436.6495361328125), (84.960418701171875, 103038.3046875), (88.93267822265625, 2040.174560546875), (90.942977905273438, 2994.593505859375), (90.94830322265625, 44618.6015625), (91.054695129394531, 1617.2564697265625), (91.948493957519531, 4009.48681640625), (95.049598693847656, 7845.67236328125), (96.392868041992188, 1518.2398681640625), (97.008140563964844, 22779.630859375), (99.314292907714844, 1980.6409912109375), (102.970703125, 26295.123046875), (106.94314575195312, 2589.6396484375), (108.95856475830078, 11584.0322265625), (110.06047058105469, 4180.6083984375), (114.66867828369141, 1701.1153564453125), (116.97229766845703, 2094.539794921875), (118.94286346435547, 10596.8271484375), (119.94334411621094, 1927.2830810546875), (120.04470062255859, 20677.5390625), (120.98100280761719, 7570.27001953125), (121.02873992919922, 113191.28125), (122.03217315673828, 2533.64990234375), (129.17738342285156, 1636.4049072265625), (136.95347595214844, 11514.1826171875), (137.10769653320312, 1988.05615234375), (138.01777648925781, 1958.553466796875), (138.03436279296875, 9181.8408203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RZOKQIPOABEQAM-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00457961903259,"RZOKQIPOABEQAM-UHFFFAOYSA-N",111356,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",{"$nulls":5},"CPD-9030",137.047678464,"6-Methylnicotinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",0,1,0,137860,"http://pubchem.ncbi.nlm.nih.gov/compound/137860","metacyc","6-Methylnicotinic acid///3222-47-7///6-Methylpyridine-3-carboxylic acid///6-methyl nicotinic acid///2-Methylpyridine-5-carboxylic acid///RZOKQIPOABEQAM-UHFFFAOYSA-N///2-Methyl-5-pyridinecarboxylic acid///2-Methyl-5-pyridine carboxylic acid///MFCD00006341///SBB006666///3-pyridinecarboxylic acid, 6-methyl-///6-Methylnicotinicacid///PubChem1218///6-methyl nicotinicacid///6-methylnicotinoic acid///ACMC-209hrw///6-methyl-nicotinic acid///AC1L3BJ1///KSC223I4N///SCHEMBL181465///284750_ALDRICH///AC1Q2P25///AC1Q2P26///Jsp005965///CTK1C3446///ZINC391224///5-CARBOXY-2-METHYLPYRIDINE///6-methyl-3-pyridinecarboxylic acid///ACT02455///STR05891///6- methylpyridine-3-carboxylic acid///ANW-27306///BBL001602///CM-204///FC0307///NSC527351///RW1137///STL110021///AKOS000265507///AB00723///AC-2544///CS20324///LS20541///MCULE-5464563726///NSC-527351///PS-3681///RP01107///AJ-21070///AK-29149///AM803692",null,111356,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",{"$nulls":5},"CPD-9030",137.047678464,"6-Methylnicotinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",0,1,0,137860,"http://pubchem.ncbi.nlm.nih.gov/compound/137860","metacyc","6-Methylnicotinic acid///3222-47-7///6-Methylpyridine-3-carboxylic acid///6-methyl nicotinic acid///2-Methylpyridine-5-carboxylic acid///RZOKQIPOABEQAM-UHFFFAOYSA-N///2-Methyl-5-pyridinecarboxylic acid///2-Methyl-5-pyridine carboxylic acid///MFCD00006341///SBB006666///3-pyridinecarboxylic acid, 6-methyl-///6-Methylnicotinicacid///PubChem1218///6-methyl nicotinicacid///6-methylnicotinoic acid///ACMC-209hrw///6-methyl-nicotinic acid///AC1L3BJ1///KSC223I4N///SCHEMBL181465///284750_ALDRICH///AC1Q2P25///AC1Q2P26///Jsp005965///CTK1C3446///ZINC391224///5-CARBOXY-2-METHYLPYRIDINE///6-methyl-3-pyridinecarboxylic acid///ACT02455///STR05891///6- methylpyridine-3-carboxylic acid///ANW-27306///BBL001602///CM-204///FC0307///NSC527351///RW1137///STL110021///AKOS000265507///AB00723///AC-2544///CS20324///LS20541///MCULE-5464563726///NSC-527351///PS-3681///RP01107///AJ-21070///AK-29149///AM803692",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.1155445,360631.28125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.228305816650391, 1813.7076416015625), (55.935317993164062, 1465.58447265625), (56.943141937255859, 6911.517578125), (56.96563720703125, 9335.9775390625), (57.518867492675781, 1312.7066650390625), (62.555767059326172, 1341.2779541015625), (72.937889099121094, 10382.09375), (74.9534912109375, 2501.2470703125), (78.997932434082031, 2052.939697265625), (80.686042785644531, 1436.6495361328125), (84.960418701171875, 103038.3046875), (88.93267822265625, 2040.174560546875), (90.942977905273438, 2994.593505859375), (90.94830322265625, 44618.6015625), (91.054695129394531, 1617.2564697265625), (91.948493957519531, 4009.48681640625), (95.049598693847656, 7845.67236328125), (96.392868041992188, 1518.2398681640625), (97.008140563964844, 22779.630859375), (99.314292907714844, 1980.6409912109375), (102.970703125, 26295.123046875), (106.94314575195312, 2589.6396484375), (108.95856475830078, 11584.0322265625), (110.06047058105469, 4180.6083984375), (114.66867828369141, 1701.1153564453125), (116.97229766845703, 2094.539794921875), (118.94286346435547, 10596.8271484375), (119.94334411621094, 1927.2830810546875), (120.04470062255859, 20677.5390625), (120.98100280761719, 7570.27001953125), (121.02873992919922, 113191.28125), (122.03217315673828, 2533.64990234375), (129.17738342285156, 1636.4049072265625), (136.95347595214844, 11514.1826171875), (137.10769653320312, 1988.05615234375), (138.01777648925781, 1958.553466796875), (138.03436279296875, 9181.8408203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PLAZTCDQAHEYBI-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000959460103428,"PLAZTCDQAHEYBI-UHFFFAOYSA-N",94455,"CHEBI:33098","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33098","A mononitrotoluene that is toluene carrying a nitro substituent at position 2.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",null,"C19597","http://www.genome.jp/dbget-bin/www_bget?C19597",null,null,"2-NITROTOLUENE",137.047678464,"2-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",0,1,0,6944,"http://pubchem.ncbi.nlm.nih.gov/compound/6944","chebi///wikidata///metacyc","2-Nitrotoluene///1-Methyl-2-nitrobenzene///O-NITROTOLUENE///88-72-2///o-Nitrotoluol///o-Methylnitrobenzene///Benzene, 1-methyl-2-nitro-///Toluene, o-nitro-///2-Methyl-1-nitrobenzene///2-Nitrotoluol///2-Methylnitrobenzene///Mononitrotoluene///1-methyl-2-nitro-benzene///Nitrotoluene, o-///NITROTOLUENE///Nitrotoluene, o-isomer///alpha-Methylnitrobenzene///NSC 9577///ONT///MLS001055384///CCRIS 1224///CHEBI:33098///HSDB 2189///PLAZTCDQAHEYBI-UHFFFAOYSA-N///EINECS 201-853-3///o-NT///SMR000677946///AI3-16311///DSSTox_CID_5791///DSSTox_RID_77923///DSSTox_GSID_25791///CAS-88-72-2///1321-12-6///57158-05-1///2-nitro toluene///Methylnitrobenzene///o-nitrophenylmethane///o-methyl nitrobenzene///2-methyl-nitrobenzene///o-NITRO TOLUENE///o-Nitrotoluene, liquid///ACMC-1BKHO///TOLUENE,2-NITRO///AC1L1NND///AC1Q5AUO///UNII-6Q9N88YIAY///cid_6944///WLN: WNR B1///6Q9N88YIAY///SCHEMBL26788",null,94455,"CHEBI:33098","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33098","A mononitrotoluene that is toluene carrying a nitro substituent at position 2.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",null,"C19597","http://www.genome.jp/dbget-bin/www_bget?C19597",null,null,"2-NITROTOLUENE",137.047678464,"2-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",0,1,0,6944,"http://pubchem.ncbi.nlm.nih.gov/compound/6944","chebi///wikidata///metacyc","2-Nitrotoluene///1-Methyl-2-nitrobenzene///O-NITROTOLUENE///88-72-2///o-Nitrotoluol///o-Methylnitrobenzene///Benzene, 1-methyl-2-nitro-///Toluene, o-nitro-///2-Methyl-1-nitrobenzene///2-Nitrotoluol///2-Methylnitrobenzene///Mononitrotoluene///1-methyl-2-nitro-benzene///Nitrotoluene, o-///NITROTOLUENE///Nitrotoluene, o-isomer///alpha-Methylnitrobenzene///NSC 9577///ONT///MLS001055384///CCRIS 1224///CHEBI:33098///HSDB 2189///PLAZTCDQAHEYBI-UHFFFAOYSA-N///EINECS 201-853-3///o-NT///SMR000677946///AI3-16311///DSSTox_CID_5791///DSSTox_RID_77923///DSSTox_GSID_25791///CAS-88-72-2///1321-12-6///57158-05-1///2-nitro toluene///Methylnitrobenzene///o-nitrophenylmethane///o-methyl nitrobenzene///2-methyl-nitrobenzene///o-NITRO TOLUENE///o-Nitrotoluene, liquid///ACMC-1BKHO///TOLUENE,2-NITRO///AC1L1NND///AC1Q5AUO///UNII-6Q9N88YIAY///cid_6944///WLN: WNR B1///6Q9N88YIAY///SCHEMBL26788",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.1155445,360631.28125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.228305816650391, 1813.7076416015625), (55.935317993164062, 1465.58447265625), (56.943141937255859, 6911.517578125), (56.96563720703125, 9335.9775390625), (57.518867492675781, 1312.7066650390625), (62.555767059326172, 1341.2779541015625), (72.937889099121094, 10382.09375), (74.9534912109375, 2501.2470703125), (78.997932434082031, 2052.939697265625), (80.686042785644531, 1436.6495361328125), (84.960418701171875, 103038.3046875), (88.93267822265625, 2040.174560546875), (90.942977905273438, 2994.593505859375), (90.94830322265625, 44618.6015625), (91.054695129394531, 1617.2564697265625), (91.948493957519531, 4009.48681640625), (95.049598693847656, 7845.67236328125), (96.392868041992188, 1518.2398681640625), (97.008140563964844, 22779.630859375), (99.314292907714844, 1980.6409912109375), (102.970703125, 26295.123046875), (106.94314575195312, 2589.6396484375), (108.95856475830078, 11584.0322265625), (110.06047058105469, 4180.6083984375), (114.66867828369141, 1701.1153564453125), (116.97229766845703, 2094.539794921875), (118.94286346435547, 10596.8271484375), (119.94334411621094, 1927.2830810546875), (120.04470062255859, 20677.5390625), (120.98100280761719, 7570.27001953125), (121.02873992919922, 113191.28125), (122.03217315673828, 2533.64990234375), (129.17738342285156, 1636.4049072265625), (136.95347595214844, 11514.1826171875), (137.10769653320312, 1988.05615234375), (138.01777648925781, 1958.553466796875), (138.03436279296875, 9181.8408203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DCGLLVNYKPKJDK-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0101621526103,"DCGLLVNYKPKJDK-UHFFFAOYSA-N",173706,null,null,"No description","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Untitled","InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N",0,0,0,{"$nulls":5},173706,null,null,"No description","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Untitled","InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N",0,0,0,{"$nulls":5},704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.1155445,360631.28125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.228305816650391, 1813.7076416015625), (55.935317993164062, 1465.58447265625), (56.943141937255859, 6911.517578125), (56.96563720703125, 9335.9775390625), (57.518867492675781, 1312.7066650390625), (62.555767059326172, 1341.2779541015625), (72.937889099121094, 10382.09375), (74.9534912109375, 2501.2470703125), (78.997932434082031, 2052.939697265625), (80.686042785644531, 1436.6495361328125), (84.960418701171875, 103038.3046875), (88.93267822265625, 2040.174560546875), (90.942977905273438, 2994.593505859375), (90.94830322265625, 44618.6015625), (91.054695129394531, 1617.2564697265625), (91.948493957519531, 4009.48681640625), (95.049598693847656, 7845.67236328125), (96.392868041992188, 1518.2398681640625), (97.008140563964844, 22779.630859375), (99.314292907714844, 1980.6409912109375), (102.970703125, 26295.123046875), (106.94314575195312, 2589.6396484375), (108.95856475830078, 11584.0322265625), (110.06047058105469, 4180.6083984375), (114.66867828369141, 1701.1153564453125), (116.97229766845703, 2094.539794921875), (118.94286346435547, 10596.8271484375), (119.94334411621094, 1927.2830810546875), (120.04470062255859, 20677.5390625), (120.98100280761719, 7570.27001953125), (121.02873992919922, 113191.28125), (122.03217315673828, 2533.64990234375), (129.17738342285156, 1636.4049072265625), (136.95347595214844, 11514.1826171875), (137.10769653320312, 1988.05615234375), (138.01777648925781, 1958.553466796875), (138.03436279296875, 9181.8408203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XFDUHJPVQKIXHO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0274856381167,"XFDUHJPVQKIXHO-UHFFFAOYSA-N",140109,"CHEBI:42682///CHEBI:30761","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42682///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30761","An aminobenzoic acid carrying an amino group at position 3.","C7H7NO2","HMDB01891","http://www.hmdb.ca/metabolites/HMDB01891",null,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14885",137.047678464,"3-AMINOBENZOIC ACID","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",0,1,0,7419,"http://pubchem.ncbi.nlm.nih.gov/compound/7419","chebi///wikidata///metacyc///hmdb","3-AMINOBENZOIC ACID///99-05-8///m-Aminobenzoic acid///m-Carboxyaniline///3-Carboxyaniline///Benzoic acid, 3-amino-///Benzoic acid, m-amino-///Aniline-3-carboxylic acid///MABA///M-Amonibenzoate///m-Aminobenzoesaeure///3-AminobenzoicAcid///3-Aminobenzoesaeure///M-Amonibenzoic acid///meta-aminobenzoic acid///Aniline-3-carboxylate///3-Amino-Benzoic Acid///UNII-G2X3B3O37U///CHEMBL307782///CHEBI:42682///XFDUHJPVQKIXHO-UHFFFAOYSA-N///EINECS 202-724-4///MFCD00007795///NSC 15012///SBB028148///BRN 0471603///AI3-04707///GAB///SMR000059135///m-amino benzoic acid///3-amino benzoic acid///3-anilinecarboxylic acid///AC1L1OPY///WLN: ZR CVQ///Oprea1_172994///SCHEMBL27648///KSC201Q0P///MLS000069458///MLS001076476///127671_ALDRICH///AC1Q51F5///G2X3B3O37U///06920_FLUKA///HMDB01891///HMS2236H06///HMS3369J18///ZINC388179///ACMC-209794///NSC15012///STR00672",null,140109,"CHEBI:42682///CHEBI:30761","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42682///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30761","An aminobenzoic acid carrying an amino group at position 3.","C7H7NO2","HMDB01891","http://www.hmdb.ca/metabolites/HMDB01891",null,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14885",137.047678464,"3-AMINOBENZOIC ACID","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",0,1,0,7419,"http://pubchem.ncbi.nlm.nih.gov/compound/7419","chebi///wikidata///metacyc///hmdb","3-AMINOBENZOIC ACID///99-05-8///m-Aminobenzoic acid///m-Carboxyaniline///3-Carboxyaniline///Benzoic acid, 3-amino-///Benzoic acid, m-amino-///Aniline-3-carboxylic acid///MABA///M-Amonibenzoate///m-Aminobenzoesaeure///3-AminobenzoicAcid///3-Aminobenzoesaeure///M-Amonibenzoic acid///meta-aminobenzoic acid///Aniline-3-carboxylate///3-Amino-Benzoic Acid///UNII-G2X3B3O37U///CHEMBL307782///CHEBI:42682///XFDUHJPVQKIXHO-UHFFFAOYSA-N///EINECS 202-724-4///MFCD00007795///NSC 15012///SBB028148///BRN 0471603///AI3-04707///GAB///SMR000059135///m-amino benzoic acid///3-amino benzoic acid///3-anilinecarboxylic acid///AC1L1OPY///WLN: ZR CVQ///Oprea1_172994///SCHEMBL27648///KSC201Q0P///MLS000069458///MLS001076476///127671_ALDRICH///AC1Q51F5///G2X3B3O37U///06920_FLUKA///HMDB01891///HMS2236H06///HMS3369J18///ZINC388179///ACMC-209794///NSC15012///STR00672",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.1155445,360631.28125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.228305816650391, 1813.7076416015625), (55.935317993164062, 1465.58447265625), (56.943141937255859, 6911.517578125), (56.96563720703125, 9335.9775390625), (57.518867492675781, 1312.7066650390625), (62.555767059326172, 1341.2779541015625), (72.937889099121094, 10382.09375), (74.9534912109375, 2501.2470703125), (78.997932434082031, 2052.939697265625), (80.686042785644531, 1436.6495361328125), (84.960418701171875, 103038.3046875), (88.93267822265625, 2040.174560546875), (90.942977905273438, 2994.593505859375), (90.94830322265625, 44618.6015625), (91.054695129394531, 1617.2564697265625), (91.948493957519531, 4009.48681640625), (95.049598693847656, 7845.67236328125), (96.392868041992188, 1518.2398681640625), (97.008140563964844, 22779.630859375), (99.314292907714844, 1980.6409912109375), (102.970703125, 26295.123046875), (106.94314575195312, 2589.6396484375), (108.95856475830078, 11584.0322265625), (110.06047058105469, 4180.6083984375), (114.66867828369141, 1701.1153564453125), (116.97229766845703, 2094.539794921875), (118.94286346435547, 10596.8271484375), (119.94334411621094, 1927.2830810546875), (120.04470062255859, 20677.5390625), (120.98100280761719, 7570.27001953125), (121.02873992919922, 113191.28125), (122.03217315673828, 2533.64990234375), (129.17738342285156, 1636.4049072265625), (136.95347595214844, 11514.1826171875), (137.10769653320312, 1988.05615234375), (138.01777648925781, 1958.553466796875), (138.03436279296875, 9181.8408203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PWXJULSLLONQHY-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00429423831217,"PWXJULSLLONQHY-UHFFFAOYSA-N",97441,"CHEBI:52496","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52496",null,"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Phenylcarbamic acid","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",0,1,0,10392,"http://pubchem.ncbi.nlm.nih.gov/compound/10392","chebi","Phenylcarbamic acid///Carbanilic acid///Carbanilsaeure///Phenylcarbamidsaeure///n-carboxyaniline///N-Phenylformohydroxamic acid///N-Hydroxy-N-phenylformamide///CCRIS 5135///Formamide, N-hydroxy-N-phenyl-///501-82-6///FORMOHYDROXAMIC ACID, N-PHENYL-///BRN 2081248///phenyl-carbamic acid///Carbamic acid, phenyl-///Carbamic acid,N-phenyl-///AC1L1V3N///AC1Q5WW9///SCHEMBL7634///N-PHENYLCARBAMIC ACID///UNII-M19U56546G///CHEBI:52496///CTK4J2222///PWXJULSLLONQHY-UHFFFAOYSA-N///AR-1K6583///M19U56546G///LS-69721///OR256673///OR274355///0-15-00-00008 (Beilstein Handbook Reference)",null,97441,"CHEBI:52496","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52496",null,"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Phenylcarbamic acid","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",0,1,0,10392,"http://pubchem.ncbi.nlm.nih.gov/compound/10392","chebi","Phenylcarbamic acid///Carbanilic acid///Carbanilsaeure///Phenylcarbamidsaeure///n-carboxyaniline///N-Phenylformohydroxamic acid///N-Hydroxy-N-phenylformamide///CCRIS 5135///Formamide, N-hydroxy-N-phenyl-///501-82-6///FORMOHYDROXAMIC ACID, N-PHENYL-///BRN 2081248///phenyl-carbamic acid///Carbamic acid, phenyl-///Carbamic acid,N-phenyl-///AC1L1V3N///AC1Q5WW9///SCHEMBL7634///N-PHENYLCARBAMIC ACID///UNII-M19U56546G///CHEBI:52496///CTK4J2222///PWXJULSLLONQHY-UHFFFAOYSA-N///AR-1K6583///M19U56546G///LS-69721///OR256673///OR274355///0-15-00-00008 (Beilstein Handbook Reference)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.1155445,360631.28125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.228305816650391, 1813.7076416015625), (55.935317993164062, 1465.58447265625), (56.943141937255859, 6911.517578125), (56.96563720703125, 9335.9775390625), (57.518867492675781, 1312.7066650390625), (62.555767059326172, 1341.2779541015625), (72.937889099121094, 10382.09375), (74.9534912109375, 2501.2470703125), (78.997932434082031, 2052.939697265625), (80.686042785644531, 1436.6495361328125), (84.960418701171875, 103038.3046875), (88.93267822265625, 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9181.8408203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BPSNETAIJADFTO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0043176111416,"BPSNETAIJADFTO-UHFFFAOYSA-N",11062,{"$nulls":3},"C7H7NO2","HMDB60722","http://www.hmdb.ca/metabolites/HMDB60722",null,"InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"2-(pyridin-2-yl)acetic acid","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",0,1,0,85318,"http://pubchem.ncbi.nlm.nih.gov/compound/85318","hmdb","2-(pyridin-2-yl)acetic acid///13115-43-0///2-Pyridineacetic acid///2-PYRIDYLACETIC ACID///BPSNETAIJADFTO-UHFFFAOYSA-N///2-pyridyl-acetic acid///pyridine-2-acetic acid///pyridin-2-ylacetic acid///(2-pyridyl)-acetic acid///pyridin-2-yl-acetic acid///2-Pyridinylacetic acid #///2-PYRIDYLACETICACID///pyridine-2-yl-acetic acid///(pyridin-2-yl)acetic acid///2-pyridin-2-ylacetic acid///AC1Q5VK9///2-(2-pyridinyl)acetic acid///SCHEMBL21298///AC1Q752C///2-(pyridin-2-yl)-acetic acid///CHEMBL1801660///UNII-13Z7401TV3///ZINC156530///AC1L3989///ANW-52566///AR-1E5287///AKOS000200429///13Z7401TV3///MCULE-6540788884///QC-1763///RP01106///TRA0035732///AJ-13833///AK-89545///BC653678///HE030327///HE274649///SC-20933///AB0039873///DB-050624///KB-175297///TX-016523///AM20050758///ST24027662///Y7391///A23992///W-205336///F1967-3208///2-(2-Pyridyl)acetic acid;Pyridine-2-acetic acid;2-Pyridylacetic acid",null,11062,{"$nulls":3},"C7H7NO2","HMDB60722","http://www.hmdb.ca/metabolites/HMDB60722",null,"InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"2-(pyridin-2-yl)acetic 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9181.8408203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GFCNBJDXQMZOOC-AATRIKPKSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00440243544804,"GFCNBJDXQMZOOC-AATRIKPKSA-N",34429,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",{"$nulls":5},"SALICYLALDOXIME",137.047678464,"Salicylaldoxime","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H","GFCNBJDXQMZOOC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",0,1,0,5359280,"http://pubchem.ncbi.nlm.nih.gov/compound/5359280","wikidata///metacyc","Salicylaldoxime///Saldox///Salicylaldehydoxime///o-Hydroxybenzaldoxime///2-Hydroxybenzaldoxime///2-Hydroxybenzaldehyde oxime///Benzaldehyde, 2-hydroxy-, oxime///o-Hydroxybenzaldehyde oxime///Salicylaldehyde oxime///(2-Hydroxyphenylmethylene)azanol///NSC 5057///UNII-2QTV2A0T5Q///2QTV2A0T5Q///SALICYLALDEHYDE, OXIME///2-[(hydroxyimino)methyl]phenol///94-67-7///EINECS 202-353-8///BRN 1859881///AI3-10566///2-((hydroxyimino)methyl)phenol///ORIHZIZPTZTNCU-UHFFFAOYSA-N///ORIHZIZPTZTNCU-VMPITWQZSA-N///AC1NSDY3///84172_ALDRICH///SCHEMBL133728///SCHEMBL135614///ARONIS013932///SCHEMBL2596948///84172_FLUKA///(1Z)-2-hydroxybenzaldehyde oxime///MFCD00002120///SBB080181///2-[(1E)-(hydroxyimino)methyl]phenol///AKOS000119903///ZINC100199383///LS-144131///ST45050637///X6796///C-4384///1-08-00-00520 (Beilstein Handbook Reference)///T5666487///(6E)-6-[(hydroxyamino)methylidene]cyclohexa-2,4-dien-1-one",null,34429,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",{"$nulls":5},"SALICYLALDOXIME",137.047678464,"Salicylaldoxime","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H","GFCNBJDXQMZOOC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",0,1,0,5359280,"http://pubchem.ncbi.nlm.nih.gov/compound/5359280","wikidata///metacyc","Salicylaldoxime///Saldox///Salicylaldehydoxime///o-Hydroxybenzaldoxime///2-Hydroxybenzaldoxime///2-Hydroxybenzaldehyde oxime///Benzaldehyde, 2-hydroxy-, oxime///o-Hydroxybenzaldehyde oxime///Salicylaldehyde oxime///(2-Hydroxyphenylmethylene)azanol///NSC 5057///UNII-2QTV2A0T5Q///2QTV2A0T5Q///SALICYLALDEHYDE, OXIME///2-[(hydroxyimino)methyl]phenol///94-67-7///EINECS 202-353-8///BRN 1859881///AI3-10566///2-((hydroxyimino)methyl)phenol///ORIHZIZPTZTNCU-UHFFFAOYSA-N///ORIHZIZPTZTNCU-VMPITWQZSA-N///AC1NSDY3///84172_ALDRICH///SCHEMBL133728///SCHEMBL135614///ARONIS013932///SCHEMBL2596948///84172_FLUKA///(1Z)-2-hydroxybenzaldehyde oxime///MFCD00002120///SBB080181///2-[(1E)-(hydroxyimino)methyl]phenol///AKOS000119903///ZINC100199383///LS-144131///ST45050637///X6796///C-4384///1-08-00-00520 (Beilstein Handbook Reference)///T5666487///(6E)-6-[(hydroxyamino)methylidene]cyclohexa-2,4-dien-1-one",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.1155445,360631.28125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.228305816650391, 1813.7076416015625), (55.935317993164062, 1465.58447265625), (56.943141937255859, 6911.517578125), (56.96563720703125, 9335.9775390625), (57.518867492675781, 1312.7066650390625), (62.555767059326172, 1341.2779541015625), (72.937889099121094, 10382.09375), (74.9534912109375, 2501.2470703125), (78.997932434082031, 2052.939697265625), (80.686042785644531, 1436.6495361328125), (84.960418701171875, 103038.3046875), (88.93267822265625, 2040.174560546875), (90.942977905273438, 2994.593505859375), (90.94830322265625, 44618.6015625), (91.054695129394531, 1617.2564697265625), (91.948493957519531, 4009.48681640625), (95.049598693847656, 7845.67236328125), (96.392868041992188, 1518.2398681640625), (97.008140563964844, 22779.630859375), (99.314292907714844, 1980.6409912109375), (102.970703125, 26295.123046875), (106.94314575195312, 2589.6396484375), (108.95856475830078, 11584.0322265625), (110.06047058105469, 4180.6083984375), (114.66867828369141, 1701.1153564453125), (116.97229766845703, 2094.539794921875), (118.94286346435547, 10596.8271484375), (119.94334411621094, 1927.2830810546875), (120.04470062255859, 20677.5390625), (120.98100280761719, 7570.27001953125), (121.02873992919922, 113191.28125), (122.03217315673828, 2533.64990234375), (129.17738342285156, 1636.4049072265625), (136.95347595214844, 11514.1826171875), (137.10769653320312, 1988.05615234375), (138.01777648925781, 1958.553466796875), (138.03436279296875, 9181.8408203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BHLZAJPXLXRFAO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.028403902195,"BHLZAJPXLXRFAO-UHFFFAOYSA-N",9002,"CHEBI:20550","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:20550","A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen para- to the hydroxy group is substituted by an amino group.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"5-Aminosalicylaldehyde","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",0,1,0,9543212,"http://pubchem.ncbi.nlm.nih.gov/compound/9543212","chebi","5-Aminosalicylaldehyde///5-Amino-2-hydroxybenzaldehyde///Benzaldehyde, 5-amino-2-hydroxy-///5-AMINO SALICYLALDEHYDE///58186-71-3///2-Hydroxy-5-aminobenzaldehyde///SCHEMBL6380412///CHEBI:20550///CTK1F0323///BHLZAJPXLXRFAO-UHFFFAOYSA-N///SBB065213///ZINC38788649///AKOS006342430///MB01352///OR288998///BB 0262665///I01-7307",null,9002,"CHEBI:20550","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:20550","A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen para- to the hydroxy group is substituted by an amino group.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"5-Aminosalicylaldehyde","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",0,1,0,9543212,"http://pubchem.ncbi.nlm.nih.gov/compound/9543212","chebi","5-Aminosalicylaldehyde///5-Amino-2-hydroxybenzaldehyde///Benzaldehyde, 5-amino-2-hydroxy-///5-AMINO SALICYLALDEHYDE///58186-71-3///2-Hydroxy-5-aminobenzaldehyde///SCHEMBL6380412///CHEBI:20550///CTK1F0323///BHLZAJPXLXRFAO-UHFFFAOYSA-N///SBB065213///ZINC38788649///AKOS006342430///MB01352///OR288998///BB 0262665///I01-7307",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.1155445,360631.28125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.228305816650391, 1813.7076416015625), (55.935317993164062, 1465.58447265625), (56.943141937255859, 6911.517578125), (56.96563720703125, 9335.9775390625), (57.518867492675781, 1312.7066650390625), (62.555767059326172, 1341.2779541015625), (72.937889099121094, 10382.09375), (74.9534912109375, 2501.2470703125), (78.997932434082031, 2052.939697265625), (80.686042785644531, 1436.6495361328125), (84.960418701171875, 103038.3046875), (88.93267822265625, 2040.174560546875), (90.942977905273438, 2994.593505859375), (90.94830322265625, 44618.6015625), (91.054695129394531, 1617.2564697265625), (91.948493957519531, 4009.48681640625), (95.049598693847656, 7845.67236328125), (96.392868041992188, 1518.2398681640625), (97.008140563964844, 22779.630859375), (99.314292907714844, 1980.6409912109375), (102.970703125, 26295.123046875), (106.94314575195312, 2589.6396484375), (108.95856475830078, 11584.0322265625), (110.06047058105469, 4180.6083984375), (114.66867828369141, 1701.1153564453125), (116.97229766845703, 2094.539794921875), (118.94286346435547, 10596.8271484375), (119.94334411621094, 1927.2830810546875), (120.04470062255859, 20677.5390625), (120.98100280761719, 7570.27001953125), (121.02873992919922, 113191.28125), (122.03217315673828, 2533.64990234375), (129.17738342285156, 1636.4049072265625), (136.95347595214844, 11514.1826171875), (137.10769653320312, 1988.05615234375), (138.01777648925781, 1958.553466796875), (138.03436279296875, 9181.8408203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HWMYXZFRJDEBKC-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00464077386177,"HWMYXZFRJDEBKC-UHFFFAOYSA-N",45313,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",{"$nulls":5},"CPD-9149",137.047678464,"5-Methylpicolinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",0,1,0,199575,"http://pubchem.ncbi.nlm.nih.gov/compound/199575","metacyc","5-Methylpicolinic acid///5-Methylpyridine-2-carboxylic acid///4434-13-3///5-Methyl-2-pyridinecarboxylic acid///Picolinic acid, 5-methyl-///5-Methylpyridine-2-carboxylicacid///SBB052876///2-Pyridinecarboxylic acid, 5-methyl-///BRN 0112043///5-methylpicolic acid///PubChem22648///ACMC-1AO0V///AC1L57NP///5-METHYLPICOLINICACID///SCHEMBL82620///CTK1D5971///HWMYXZFRJDEBKC-UHFFFAOYSA-N///ACT03808///ZINC2383150///5-methyl-pyridine-2-carboxylic acid///2-Pyridinecarboxylicacid, 5-methyl-///ANW-30092///MFCD01704358///AKOS012258416///AB09798///CG-0700///CM-1305///CS10458///MCULE-3552865301///RP01111///AC-14309///AJ-34942///AK-27814///BC207540///BR-27814///HE030322///KB-43823///SC-28824///SY013189///AB0003725///DB-013296///LS-109683///ST2412107///TR-017071///4CH-006680///AM20070237///FT-0647493///W6322///2-Pyridinecarboxylic acid, 5-methyl- (9CI)///M67425///S-3995///5-22-02-00333 (Beilstein Handbook Reference)///I02-0937",null,45313,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",{"$nulls":5},"CPD-9149",137.047678464,"5-Methylpicolinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",0,1,0,199575,"http://pubchem.ncbi.nlm.nih.gov/compound/199575","metacyc","5-Methylpicolinic acid///5-Methylpyridine-2-carboxylic acid///4434-13-3///5-Methyl-2-pyridinecarboxylic acid///Picolinic acid, 5-methyl-///5-Methylpyridine-2-carboxylicacid///SBB052876///2-Pyridinecarboxylic acid, 5-methyl-///BRN 0112043///5-methylpicolic acid///PubChem22648///ACMC-1AO0V///AC1L57NP///5-METHYLPICOLINICACID///SCHEMBL82620///CTK1D5971///HWMYXZFRJDEBKC-UHFFFAOYSA-N///ACT03808///ZINC2383150///5-methyl-pyridine-2-carboxylic acid///2-Pyridinecarboxylicacid, 5-methyl-///ANW-30092///MFCD01704358///AKOS012258416///AB09798///CG-0700///CM-1305///CS10458///MCULE-3552865301///RP01111///AC-14309///AJ-34942///AK-27814///BC207540///BR-27814///HE030322///KB-43823///SC-28824///SY013189///AB0003725///DB-013296///LS-109683///ST2412107///TR-017071///4CH-006680///AM20070237///FT-0647493///W6322///2-Pyridinecarboxylic acid, 5-methyl- (9CI)///M67425///S-3995///5-22-02-00333 (Beilstein Handbook Reference)///I02-0937",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.1155445,360631.28125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.228305816650391, 1813.7076416015625), (55.935317993164062, 1465.58447265625), (56.943141937255859, 6911.517578125), (56.96563720703125, 9335.9775390625), (57.518867492675781, 1312.7066650390625), (62.555767059326172, 1341.2779541015625), (72.937889099121094, 10382.09375), (74.9534912109375, 2501.2470703125), (78.997932434082031, 2052.939697265625), (80.686042785644531, 1436.6495361328125), (84.960418701171875, 103038.3046875), (88.93267822265625, 2040.174560546875), (90.942977905273438, 2994.593505859375), (90.94830322265625, 44618.6015625), (91.054695129394531, 1617.2564697265625), (91.948493957519531, 4009.48681640625), (95.049598693847656, 7845.67236328125), (96.392868041992188, 1518.2398681640625), (97.008140563964844, 22779.630859375), (99.314292907714844, 1980.6409912109375), (102.970703125, 26295.123046875), (106.94314575195312, 2589.6396484375), (108.95856475830078, 11584.0322265625), (110.06047058105469, 4180.6083984375), (114.66867828369141, 1701.1153564453125), (116.97229766845703, 2094.539794921875), (118.94286346435547, 10596.8271484375), (119.94334411621094, 1927.2830810546875), (120.04470062255859, 20677.5390625), (120.98100280761719, 7570.27001953125), (121.02873992919922, 113191.28125), (122.03217315673828, 2533.64990234375), (129.17738342285156, 1636.4049072265625), (136.95347595214844, 11514.1826171875), (137.10769653320312, 1988.05615234375), (138.01777648925781, 1958.553466796875), (138.03436279296875, 9181.8408203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QXSAKPUBHTZHKW-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0291278217537,"QXSAKPUBHTZHKW-UHFFFAOYSA-N",104153,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",{"$nulls":5},"CPD-17684",137.047678464,"4-Hydroxybenzamide","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",0,1,0,65052,"http://pubchem.ncbi.nlm.nih.gov/compound/65052","metacyc","4-Hydroxybenzamide///619-57-8///p-Hydroxybenzamide///Benzamide, 4-hydroxy-///4-Hydroxy-benzamide///CHEMBL123617///QXSAKPUBHTZHKW-UHFFFAOYSA-N///4-hydroxy benzamide///SBB058350///4-Hydroxybenzamide (p-Hydroxybenzamide)///41911-58-4///1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-HYDROXYPHENYL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE///4-oxidanylbenzamide///ZINC00157088///ACMC-1APVC///para-hydroxybenzoic amide///p-Hydroxyphenyl acetamide///AC1Q4ZDX///para-hydroxy benzoic amide///AC1L22HG///UNII-9OU5YD093J///Oprea1_692786///SCHEMBL162830///270253_ALDRICH///9OU5YD093J///SCHEMBL10792133///CTK2F7050///ZINC157088///EINECS 210-602-7///4-HYDROXY-BENZOIC ACID,AMIDE///ANW-34012///BDBM50106201///MFCD00007997///NSC524134///AKOS000121433///MCULE-2259075244///NSC 524134///NSC-524134///AJ-14878///AK-64212///AK151255///AN-46664///BC219028///KB-86414///OR000776///OR269360///ZB006549///AB1004383///AI3-15540///DB-054032",null,104153,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",{"$nulls":5},"CPD-17684",137.047678464,"4-Hydroxybenzamide","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",0,1,0,65052,"http://pubchem.ncbi.nlm.nih.gov/compound/65052","metacyc","4-Hydroxybenzamide///619-57-8///p-Hydroxybenzamide///Benzamide, 4-hydroxy-///4-Hydroxy-benzamide///CHEMBL123617///QXSAKPUBHTZHKW-UHFFFAOYSA-N///4-hydroxy benzamide///SBB058350///4-Hydroxybenzamide (p-Hydroxybenzamide)///41911-58-4///1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-HYDROXYPHENYL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE///4-oxidanylbenzamide///ZINC00157088///ACMC-1APVC///para-hydroxybenzoic amide///p-Hydroxyphenyl acetamide///AC1Q4ZDX///para-hydroxy benzoic amide///AC1L22HG///UNII-9OU5YD093J///Oprea1_692786///SCHEMBL162830///270253_ALDRICH///9OU5YD093J///SCHEMBL10792133///CTK2F7050///ZINC157088///EINECS 210-602-7///4-HYDROXY-BENZOIC ACID,AMIDE///ANW-34012///BDBM50106201///MFCD00007997///NSC524134///AKOS000121433///MCULE-2259075244///NSC 524134///NSC-524134///AJ-14878///AK-64212///AK151255///AN-46664///BC219028///KB-86414///OR000776///OR269360///ZB006549///AB1004383///AI3-15540///DB-054032",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.1155445,360631.28125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.228305816650391, 1813.7076416015625), (55.935317993164062, 1465.58447265625), (56.943141937255859, 6911.517578125), (56.96563720703125, 9335.9775390625), (57.518867492675781, 1312.7066650390625), (62.555767059326172, 1341.2779541015625), (72.937889099121094, 10382.09375), (74.9534912109375, 2501.2470703125), (78.997932434082031, 2052.939697265625), (80.686042785644531, 1436.6495361328125), (84.960418701171875, 103038.3046875), (88.93267822265625, 2040.174560546875), (90.942977905273438, 2994.593505859375), (90.94830322265625, 44618.6015625), (91.054695129394531, 1617.2564697265625), (91.948493957519531, 4009.48681640625), (95.049598693847656, 7845.67236328125), (96.392868041992188, 1518.2398681640625), (97.008140563964844, 22779.630859375), (99.314292907714844, 1980.6409912109375), (102.970703125, 26295.123046875), (106.94314575195312, 2589.6396484375), (108.95856475830078, 11584.0322265625), (110.06047058105469, 4180.6083984375), (114.66867828369141, 1701.1153564453125), (116.97229766845703, 2094.539794921875), (118.94286346435547, 10596.8271484375), (119.94334411621094, 1927.2830810546875), (120.04470062255859, 20677.5390625), (120.98100280761719, 7570.27001953125), (121.02873992919922, 113191.28125), (122.03217315673828, 2533.64990234375), (129.17738342285156, 1636.4049072265625), (136.95347595214844, 11514.1826171875), (137.10769653320312, 1988.05615234375), (138.01777648925781, 1958.553466796875), (138.03436279296875, 9181.8408203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LMGGPKYAWHDOLR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.028403902195,"LMGGPKYAWHDOLR-UHFFFAOYSA-N",68885,"CHEBI:78237","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78237","A hydroxybenzaldehyde that is 4-hydroxybenzaldehyde bearing an additional amino substituent at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N",{"$nulls":5},"CPD-7367",137.047678464,"3-amino-4-hydroxybenzaldehyde","InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N",0,1,0,11521082,"http://pubchem.ncbi.nlm.nih.gov/compound/11521082","chebi///metacyc","3-amino-4-hydroxybenzaldehyde///163036-58-6///SCHEMBL79952///CHEBI:78237///ZINC36225078///AKOS006339713///MB13575///AK342729///OR038409",null,68885,"CHEBI:78237","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78237","A hydroxybenzaldehyde that is 4-hydroxybenzaldehyde bearing an additional amino substituent at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N",{"$nulls":5},"CPD-7367",137.047678464,"3-amino-4-hydroxybenzaldehyde","InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N",0,1,0,11521082,"http://pubchem.ncbi.nlm.nih.gov/compound/11521082","chebi///metacyc","3-amino-4-hydroxybenzaldehyde///163036-58-6///SCHEMBL79952///CHEBI:78237///ZINC36225078///AKOS006339713///MB13575///AK342729///OR038409",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.1155445,360631.28125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.228305816650391, 1813.7076416015625), (55.935317993164062, 1465.58447265625), (56.943141937255859, 6911.517578125), (56.96563720703125, 9335.9775390625), (57.518867492675781, 1312.7066650390625), (62.555767059326172, 1341.2779541015625), (72.937889099121094, 10382.09375), (74.9534912109375, 2501.2470703125), (78.997932434082031, 2052.939697265625), (80.686042785644531, 1436.6495361328125), (84.960418701171875, 103038.3046875), (88.93267822265625, 2040.174560546875), (90.942977905273438, 2994.593505859375), (90.94830322265625, 44618.6015625), (91.054695129394531, 1617.2564697265625), (91.948493957519531, 4009.48681640625), (95.049598693847656, 7845.67236328125), (96.392868041992188, 1518.2398681640625), (97.008140563964844, 22779.630859375), (99.314292907714844, 1980.6409912109375), (102.970703125, 26295.123046875), (106.94314575195312, 2589.6396484375), (108.95856475830078, 11584.0322265625), (110.06047058105469, 4180.6083984375), (114.66867828369141, 1701.1153564453125), (116.97229766845703, 2094.539794921875), (118.94286346435547, 10596.8271484375), (119.94334411621094, 1927.2830810546875), (120.04470062255859, 20677.5390625), (120.98100280761719, 7570.27001953125), (121.02873992919922, 113191.28125), (122.03217315673828, 2533.64990234375), (129.17738342285156, 1636.4049072265625), (136.95347595214844, 11514.1826171875), (137.10769653320312, 1988.05615234375), (138.01777648925781, 1958.553466796875), (138.03436279296875, 9181.8408203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GDACOBAFWPGBOL-OWOJBTEDSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00433334280201,"GDACOBAFWPGBOL-OWOJBTEDSA-N",171162,null,null,"No description","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+","GDACOBAFWPGBOL-OWOJBTEDSA-N",{"$nulls":6},137.047678464,"Untitled","InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)","GDACOBAFWPGBOL-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+","GDACOBAFWPGBOL-OWOJBTEDSA-N",0,0,0,{"$nulls":5},171162,null,null,"No description","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+","GDACOBAFWPGBOL-OWOJBTEDSA-N",{"$nulls":6},137.047678464,"Untitled","InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)","GDACOBAFWPGBOL-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+","GDACOBAFWPGBOL-OWOJBTEDSA-N",0,0,0,{"$nulls":5},704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.1155445,360631.28125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.228305816650391, 1813.7076416015625), (55.935317993164062, 1465.58447265625), (56.943141937255859, 6911.517578125), (56.96563720703125, 9335.9775390625), (57.518867492675781, 1312.7066650390625), (62.555767059326172, 1341.2779541015625), (72.937889099121094, 10382.09375), (74.9534912109375, 2501.2470703125), (78.997932434082031, 2052.939697265625), (80.686042785644531, 1436.6495361328125), (84.960418701171875, 103038.3046875), (88.93267822265625, 2040.174560546875), (90.942977905273438, 2994.593505859375), (90.94830322265625, 44618.6015625), (91.054695129394531, 1617.2564697265625), (91.948493957519531, 4009.48681640625), (95.049598693847656, 7845.67236328125), (96.392868041992188, 1518.2398681640625), (97.008140563964844, 22779.630859375), (99.314292907714844, 1980.6409912109375), (102.970703125, 26295.123046875), (106.94314575195312, 2589.6396484375), (108.95856475830078, 11584.0322265625), (110.06047058105469, 4180.6083984375), (114.66867828369141, 1701.1153564453125), (116.97229766845703, 2094.539794921875), (118.94286346435547, 10596.8271484375), (119.94334411621094, 1927.2830810546875), (120.04470062255859, 20677.5390625), (120.98100280761719, 7570.27001953125), (121.02873992919922, 113191.28125), (122.03217315673828, 2533.64990234375), (129.17738342285156, 1636.4049072265625), (136.95347595214844, 11514.1826171875), (137.10769653320312, 1988.05615234375), (138.01777648925781, 1958.553466796875), (138.03436279296875, 9181.8408203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QZYHIOPPLUPUJF-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000867728744324,"QZYHIOPPLUPUJF-UHFFFAOYSA-N",104829,"CHEBI:39931","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39931","A mononitrotoluene carrying a nitro group at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",null,"C19486","http://www.genome.jp/dbget-bin/www_bget?C19486",null,null,"3-NITROTOLUENE",137.047678464,"3-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",0,1,0,7422,"http://pubchem.ncbi.nlm.nih.gov/compound/7422","chebi///metacyc","3-Nitrotoluene///1-Methyl-3-nitrobenzene///m-Nitrotoluene///99-08-1///3-Nitrotoluol///Benzene, 1-methyl-3-nitro-///Toluene, m-nitro-///m-Methylnitrobenzene///3-Methylnitrobenzene///m-Nitrotoluol///meta-Nitrotoluol///1-methyl-3-nitro-benzene///Nitrotoluene, m-///Nitrotoluene, m-isomer///CCRIS 2312///CHEMBL114059///CHEBI:39931///HSDB 2937///QZYHIOPPLUPUJF-UHFFFAOYSA-N///NSC 9578///EINECS 202-728-6///DSSTox_CID_1831///DSSTox_RID_76354///DSSTox_GSID_21831///CAS-99-08-1///3NT///m-nitro toluene///AC1Q5ATZ///3-Methyl-1-nitrobenzene///AC1L1OQ7///NSC 9578 (Related)///WLN: WNR C1///SCHEMBL92055///N27314_ALDRICH///MLS001055494///UNII-29A9W826KQ///442394_SUPELCO///45986_RIEDEL///m-Nitrotoluene, liquid or solid///SCHEMBL10731554///45986_FLUKA///74070_FLUKA///CTK3J2824///NSC9578///29A9W826KQ///HMS3039H14///LTBB002341///ACMC-209796///NSC-9578///ZINC1700066",null,104829,"CHEBI:39931","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39931","A mononitrotoluene carrying a nitro group at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",null,"C19486","http://www.genome.jp/dbget-bin/www_bget?C19486",null,null,"3-NITROTOLUENE",137.047678464,"3-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",0,1,0,7422,"http://pubchem.ncbi.nlm.nih.gov/compound/7422","chebi///metacyc","3-Nitrotoluene///1-Methyl-3-nitrobenzene///m-Nitrotoluene///99-08-1///3-Nitrotoluol///Benzene, 1-methyl-3-nitro-///Toluene, m-nitro-///m-Methylnitrobenzene///3-Methylnitrobenzene///m-Nitrotoluol///meta-Nitrotoluol///1-methyl-3-nitro-benzene///Nitrotoluene, m-///Nitrotoluene, m-isomer///CCRIS 2312///CHEMBL114059///CHEBI:39931///HSDB 2937///QZYHIOPPLUPUJF-UHFFFAOYSA-N///NSC 9578///EINECS 202-728-6///DSSTox_CID_1831///DSSTox_RID_76354///DSSTox_GSID_21831///CAS-99-08-1///3NT///m-nitro toluene///AC1Q5ATZ///3-Methyl-1-nitrobenzene///AC1L1OQ7///NSC 9578 (Related)///WLN: WNR C1///SCHEMBL92055///N27314_ALDRICH///MLS001055494///UNII-29A9W826KQ///442394_SUPELCO///45986_RIEDEL///m-Nitrotoluene, liquid or solid///SCHEMBL10731554///45986_FLUKA///74070_FLUKA///CTK3J2824///NSC9578///29A9W826KQ///HMS3039H14///LTBB002341///ACMC-209796///NSC-9578///ZINC1700066",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.1155445,360631.28125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.228305816650391, 1813.7076416015625), (55.935317993164062, 1465.58447265625), (56.943141937255859, 6911.517578125), (56.96563720703125, 9335.9775390625), (57.518867492675781, 1312.7066650390625), (62.555767059326172, 1341.2779541015625), (72.937889099121094, 10382.09375), (74.9534912109375, 2501.2470703125), (78.997932434082031, 2052.939697265625), (80.686042785644531, 1436.6495361328125), (84.960418701171875, 103038.3046875), (88.93267822265625, 2040.174560546875), (90.942977905273438, 2994.593505859375), (90.94830322265625, 44618.6015625), (91.054695129394531, 1617.2564697265625), (91.948493957519531, 4009.48681640625), (95.049598693847656, 7845.67236328125), (96.392868041992188, 1518.2398681640625), (97.008140563964844, 22779.630859375), (99.314292907714844, 1980.6409912109375), (102.970703125, 26295.123046875), (106.94314575195312, 2589.6396484375), (108.95856475830078, 11584.0322265625), (110.06047058105469, 4180.6083984375), (114.66867828369141, 1701.1153564453125), (116.97229766845703, 2094.539794921875), (118.94286346435547, 10596.8271484375), (119.94334411621094, 1927.2830810546875), (120.04470062255859, 20677.5390625), (120.98100280761719, 7570.27001953125), (121.02873992919922, 113191.28125), (122.03217315673828, 2533.64990234375), (129.17738342285156, 1636.4049072265625), (136.95347595214844, 11514.1826171875), (137.10769653320312, 1988.05615234375), (138.01777648925781, 1958.553466796875), (138.03436279296875, 9181.8408203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ALYNCZNDIQEVRV-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0274856381167,"ALYNCZNDIQEVRV-UHFFFAOYSA-N",3558,"CHEBI:30753///CHEBI:17836","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30753///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17836","An  aromatic amino-acid anion that is the conjugate base of 4-aminobenzoic acid.///An aminobenzoic acid in which the amino group is para to the carboxy group.","C7H7NO2","HMDB01392","http://www.hmdb.ca/metabolites/HMDB01392",null,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",null,"C00568","http://www.genome.jp/dbget-bin/www_bget?C00568",null,null,"P-AMINO-BENZOATE",137.047678464,"4-aminobenzoic acid","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",0,1,0,978,"http://pubchem.ncbi.nlm.nih.gov/compound/978","chebi///msmls///wikidata///metacyc///hmdb","4-aminobenzoic acid///p-aminobenzoic acid///150-13-0///PABA///para-aminobenzoic acid///Vitamin BX///Hachemina///Paraminol///Sunbrella///p-Carboxyaniline///4-Carboxyaniline///Pabacyd///Pabafilm///Pabamine///Paranate///Amben///p-Carboxyphenylamine///Potaba///Romavit///Bacterial vitamin H1///Vitamin H'///Anticanitic vitamin///Benzoic acid, 4-amino-///1-Amino-4-carboxybenzene///Chromotrichia factor///RVPaba Lipstick///Papacidum///Rvpaba///Trichochromogenic factor///Anti-chromotrichia factor///Pabagel///Pabanol///Acidum paraminobenzoicum///Benzoic acid, p-amino-///ABEE///Kyselina p-aminobenzoova///para-aminobenzoate///Anticantic vitamin///Vitamin H1///p-Aminobenzoesaeure///4-Aminobenzoesaeure///4-Carboxyphenylamine///p-amino-Benzoic acid///Acido p-aminobenzoico///PAB///4-AMINO-BENZOIC ACID///gamma-Aminobenzoic acid///benzoic acid, 4-amino///Caswell No. 033B///Actipol///Aniline-4-carboxylic acid///gamma-Aminobenzoate///Trochromogenic factor///4-Amino benzoic acid///Acido p-aminobenzoico [Italian]///Aniline-4-carboxylate///CHEBI:30753///Kyselina p-aminobenzoova [Czech]///Antichromotrichia factor///P-AMINO-BENZOATE///UNII-TL2TJE8QTX///Aminobenzoic acid (USP)///.gamma.-Aminobenzoic acid///CHEMBL542///EPA Pesticide Chemical Code 233300///BRN 0471605///AI3-02436///AMINOBENZOIC ACID, PARA///CCRIS 6209///HSDB 6840///Vitamin-?Bx///ALYNCZNDIQEVRV-UHFFFAOYSA-N///NSC 7627///Vitamin-?H1///EINECS 205-753-0///SBB058665///NCGC00091051-01///Aminobenzoic acid [USP]///DSSTox_CID_4466///DSSTox_RID_77411///DSSTox_GSID_24466///C7H6KNO2///CAS-150-13-0///SMR000471833///p-carboxy aniline///4-aminobenzoicacid///Aminobenzoate Acid///4-aminobenzoic-acid///p-amino benzoic acid///PubChem13422///Spectrum_000036///RVPaba lipstick (TN)///TL2TJE8QTX///AC1L1AGH///Spectrum2_000123///Spectrum3_000294///Spectrum4_000142///Spectrum5_000778///ACMC-209d3t///bmse000066///bmse000887///bmse000916///Epitope ID:115017///AMINOBENZOIC-4 ACID///AC1Q51TY///SCHEMBL8249///H-4-ABZ-OH///Oprea1_221096///BSPBio_001828///KBioGR_000584///KBioSS_000396///ZINC920///KSC176C0R///MLS001066325///MLS001335919///MLS001335920///A9878_SIGMA///BIDD:ER0375///DivK1c_000783///SPBio_000166///PARA AMINO BENZOIC ACID///100536_ALDRICH///429767_ALDRICH///442401_SUPELCO///RARECHEM AL BO 0238///component of Presun (Salt/Mix)///SCHEMBL13232108///06940_FLUKA///CTK0H6108///HMDB01392///KBio1_000783///KBio2_000396///KBio2_002964///KBio2_005532///KBio3_001328///PABA; Vitamin Bx; Vitamin H1///NSC7627///NINDS_000783///OTAVA-BB 1509951///150-13-0 4-aminobenzoic acid///HMS2269E10///LABOTEST-BB LTBB000459///WT266///ACN-S002281///ACT09225///HY-B1008///NSC-7627///Tox21_111069///Tox21_201702///Tox21_300087///ANW-21255///BDBM50145829///LABOTEST-BB LT03328355///LS-873///MFCD00007894///STK397441///AKOS000118983///Tox21_111069_1///AM86626///AN-8338///AS00762///CS-4505///DB02362///MCULE-3535374816///RP20337///RP20341///TRA0043379///IDI1_000783///NCGC00091051-02///NCGC00091051-03///NCGC00091051-04///NCGC00253923-01///NCGC00259251-01///4CN-1246///AC-11504///AJ-07938///AK-41178///BC227499///KB-36496///NCI60_041683///OR033996///OR343012///AB1002526///DB-028695///Sodium Aminobenzoate (4-Aminobenzoic Acid)///ST2411106///TL8001088///TR-032893///A0269///FT-0617557///ST50632536///3297-EP2308861A1///3297-EP2308868A1///3297-EP2311809A1///6761-EP1441224A2///6761-EP2295402A2///C00568///D02456///Q-9193///48316-EP2281563A1///48316-EP2308874A1///48316-EP2311494A1///3B4-0133///I01-2046///Q-200432///T6060463///F2191-0259///4A5E7DD8-8A22-4642-86BF-05B778C0C78E///InChI=1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10///8014-65-1",null,3558,"CHEBI:30753///CHEBI:17836","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30753///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17836","An  aromatic amino-acid anion that is the conjugate base of 4-aminobenzoic acid.///An aminobenzoic acid in which the amino group is para to the carboxy group.","C7H7NO2","HMDB01392","http://www.hmdb.ca/metabolites/HMDB01392",null,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",null,"C00568","http://www.genome.jp/dbget-bin/www_bget?C00568",null,null,"P-AMINO-BENZOATE",137.047678464,"4-aminobenzoic acid","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",0,1,0,978,"http://pubchem.ncbi.nlm.nih.gov/compound/978","chebi///msmls///wikidata///metacyc///hmdb","4-aminobenzoic acid///p-aminobenzoic acid///150-13-0///PABA///para-aminobenzoic acid///Vitamin BX///Hachemina///Paraminol///Sunbrella///p-Carboxyaniline///4-Carboxyaniline///Pabacyd///Pabafilm///Pabamine///Paranate///Amben///p-Carboxyphenylamine///Potaba///Romavit///Bacterial vitamin H1///Vitamin H'///Anticanitic vitamin///Benzoic acid, 4-amino-///1-Amino-4-carboxybenzene///Chromotrichia factor///RVPaba Lipstick///Papacidum///Rvpaba///Trichochromogenic factor///Anti-chromotrichia factor///Pabagel///Pabanol///Acidum paraminobenzoicum///Benzoic acid, p-amino-///ABEE///Kyselina p-aminobenzoova///para-aminobenzoate///Anticantic vitamin///Vitamin H1///p-Aminobenzoesaeure///4-Aminobenzoesaeure///4-Carboxyphenylamine///p-amino-Benzoic acid///Acido p-aminobenzoico///PAB///4-AMINO-BENZOIC ACID///gamma-Aminobenzoic acid///benzoic acid, 4-amino///Caswell No. 033B///Actipol///Aniline-4-carboxylic acid///gamma-Aminobenzoate///Trochromogenic factor///4-Amino benzoic acid///Acido p-aminobenzoico [Italian]///Aniline-4-carboxylate///CHEBI:30753///Kyselina p-aminobenzoova [Czech]///Antichromotrichia factor///P-AMINO-BENZOATE///UNII-TL2TJE8QTX///Aminobenzoic acid (USP)///.gamma.-Aminobenzoic acid///CHEMBL542///EPA Pesticide Chemical Code 233300///BRN 0471605///AI3-02436///AMINOBENZOIC ACID, PARA///CCRIS 6209///HSDB 6840///Vitamin-?Bx///ALYNCZNDIQEVRV-UHFFFAOYSA-N///NSC 7627///Vitamin-?H1///EINECS 205-753-0///SBB058665///NCGC00091051-01///Aminobenzoic acid [USP]///DSSTox_CID_4466///DSSTox_RID_77411///DSSTox_GSID_24466///C7H6KNO2///CAS-150-13-0///SMR000471833///p-carboxy aniline///4-aminobenzoicacid///Aminobenzoate Acid///4-aminobenzoic-acid///p-amino benzoic acid///PubChem13422///Spectrum_000036///RVPaba lipstick (TN)///TL2TJE8QTX///AC1L1AGH///Spectrum2_000123///Spectrum3_000294///Spectrum4_000142///Spectrum5_000778///ACMC-209d3t///bmse000066///bmse000887///bmse000916///Epitope ID:115017///AMINOBENZOIC-4 ACID///AC1Q51TY///SCHEMBL8249///H-4-ABZ-OH///Oprea1_221096///BSPBio_001828///KBioGR_000584///KBioSS_000396///ZINC920///KSC176C0R///MLS001066325///MLS001335919///MLS001335920///A9878_SIGMA///BIDD:ER0375///DivK1c_000783///SPBio_000166///PARA AMINO BENZOIC ACID///100536_ALDRICH///429767_ALDRICH///442401_SUPELCO///RARECHEM AL BO 0238///component of Presun (Salt/Mix)///SCHEMBL13232108///06940_FLUKA///CTK0H6108///HMDB01392///KBio1_000783///KBio2_000396///KBio2_002964///KBio2_005532///KBio3_001328///PABA; Vitamin Bx; Vitamin H1///NSC7627///NINDS_000783///OTAVA-BB 1509951///150-13-0 4-aminobenzoic acid///HMS2269E10///LABOTEST-BB LTBB000459///WT266///ACN-S002281///ACT09225///HY-B1008///NSC-7627///Tox21_111069///Tox21_201702///Tox21_300087///ANW-21255///BDBM50145829///LABOTEST-BB LT03328355///LS-873///MFCD00007894///STK397441///AKOS000118983///Tox21_111069_1///AM86626///AN-8338///AS00762///CS-4505///DB02362///MCULE-3535374816///RP20337///RP20341///TRA0043379///IDI1_000783///NCGC00091051-02///NCGC00091051-03///NCGC00091051-04///NCGC00253923-01///NCGC00259251-01///4CN-1246///AC-11504///AJ-07938///AK-41178///BC227499///KB-36496///NCI60_041683///OR033996///OR343012///AB1002526///DB-028695///Sodium Aminobenzoate (4-Aminobenzoic Acid)///ST2411106///TL8001088///TR-032893///A0269///FT-0617557///ST50632536///3297-EP2308861A1///3297-EP2308868A1///3297-EP2311809A1///6761-EP1441224A2///6761-EP2295402A2///C00568///D02456///Q-9193///48316-EP2281563A1///48316-EP2308874A1///48316-EP2311494A1///3B4-0133///I01-2046///Q-200432///T6060463///F2191-0259///4A5E7DD8-8A22-4642-86BF-05B778C0C78E///InChI=1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10///8014-65-1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.1155445,360631.28125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.228305816650391, 1813.7076416015625), (55.935317993164062, 1465.58447265625), (56.943141937255859, 6911.517578125), (56.96563720703125, 9335.9775390625), (57.518867492675781, 1312.7066650390625), (62.555767059326172, 1341.2779541015625), (72.937889099121094, 10382.09375), (74.9534912109375, 2501.2470703125), (78.997932434082031, 2052.939697265625), (80.686042785644531, 1436.6495361328125), (84.960418701171875, 103038.3046875), (88.93267822265625, 2040.174560546875), (90.942977905273438, 2994.593505859375), (90.94830322265625, 44618.6015625), (91.054695129394531, 1617.2564697265625), (91.948493957519531, 4009.48681640625), (95.049598693847656, 7845.67236328125), (96.392868041992188, 1518.2398681640625), (97.008140563964844, 22779.630859375), (99.314292907714844, 1980.6409912109375), (102.970703125, 26295.123046875), (106.94314575195312, 2589.6396484375), (108.95856475830078, 11584.0322265625), (110.06047058105469, 4180.6083984375), (114.66867828369141, 1701.1153564453125), (116.97229766845703, 2094.539794921875), (118.94286346435547, 10596.8271484375), (119.94334411621094, 1927.2830810546875), (120.04470062255859, 20677.5390625), (120.98100280761719, 7570.27001953125), (121.02873992919922, 113191.28125), (122.03217315673828, 2533.64990234375), (129.17738342285156, 1636.4049072265625), (136.95347595214844, 11514.1826171875), (137.10769653320312, 1988.05615234375), (138.01777648925781, 1958.553466796875), (138.03436279296875, 9181.8408203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WGNUNYPERJMVRM-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00434908463974,"WGNUNYPERJMVRM-UHFFFAOYSA-N",133793,"CHEBI:86390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86390","A monocarboxylic acid that is acetic acid substituted by a (pyridin-3-yl) group. It is a metabolite of nicotine and other tobacco alkaloids.","C7H7NO2","HMDB01538","http://www.hmdb.ca/metabolites/HMDB01538",null,"InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",{"$nulls":5},"3-PYRIDYLACETIC-ACID",137.047678464,"3-pyridineacetic acid","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",0,1,0,108,"http://pubchem.ncbi.nlm.nih.gov/compound/108","chebi///metacyc///hmdb","3-pyridineacetic acid///3-pyridylacetic acid///501-81-5///2-(pyridin-3-yl)acetic acid///piridil///coletin///lessterol///lioxone///minedil///toneon///Piristerol///2-(3-pyridyl)acetic acid///pyridin-3-ylacetic acid///pyridine-3-acetic acid///2-pyridin-3-ylacetic acid///homonicotinic acid///3-Pyridylaceticacid///alpha-(3-Pyridyl)acetic acid///Pyridin-3-ylacetate///3-pyridylacetate///3-pyridyl acetic acid///3-Carboxymethylpyridine///a-(3-Pyridyl)acetate///2-(3-Pyridyl)acetate///NSC70769///alpha-(3-Pyridyl)acetate///2-(Pyridin-3-yl)acetate///a-(3-Pyridyl)acetic acid///(pyridin-3-yl)acetic acid///CHEBI:86390///3-Pyridineacetic acid HCl///WGNUNYPERJMVRM-UHFFFAOYSA-N///NSC 70769///NSC-70769///SBB005848///3-Pyridylaceticacidhydrochloride///13445-43-7///3-PYRIDINEACETIC ACID,SODIUM SALT (1:1)///3-Pyridinylacetic acid///3-pyridine-acetic acid///3-Pyridine acetic acid///ACMC-1ATTG///AC1Q5VJZ///(3-pyridinyl)acetic acid///pyridin-3-yl-acetic acid///3-(Carboxymethyl)pyridine///3-Pyridinylacetic acid #///AC1L18HX///AC1Q74ZD///NCIStruc1_001832",null,133793,"CHEBI:86390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86390","A monocarboxylic acid that is acetic acid substituted by a (pyridin-3-yl) group. It is a metabolite of nicotine and other tobacco alkaloids.","C7H7NO2","HMDB01538","http://www.hmdb.ca/metabolites/HMDB01538",null,"InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",{"$nulls":5},"3-PYRIDYLACETIC-ACID",137.047678464,"3-pyridineacetic acid","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",0,1,0,108,"http://pubchem.ncbi.nlm.nih.gov/compound/108","chebi///metacyc///hmdb","3-pyridineacetic acid///3-pyridylacetic acid///501-81-5///2-(pyridin-3-yl)acetic acid///piridil///coletin///lessterol///lioxone///minedil///toneon///Piristerol///2-(3-pyridyl)acetic acid///pyridin-3-ylacetic acid///pyridine-3-acetic acid///2-pyridin-3-ylacetic acid///homonicotinic acid///3-Pyridylaceticacid///alpha-(3-Pyridyl)acetic acid///Pyridin-3-ylacetate///3-pyridylacetate///3-pyridyl acetic acid///3-Carboxymethylpyridine///a-(3-Pyridyl)acetate///2-(3-Pyridyl)acetate///NSC70769///alpha-(3-Pyridyl)acetate///2-(Pyridin-3-yl)acetate///a-(3-Pyridyl)acetic acid///(pyridin-3-yl)acetic acid///CHEBI:86390///3-Pyridineacetic acid HCl///WGNUNYPERJMVRM-UHFFFAOYSA-N///NSC 70769///NSC-70769///SBB005848///3-Pyridylaceticacidhydrochloride///13445-43-7///3-PYRIDINEACETIC ACID,SODIUM SALT (1:1)///3-Pyridinylacetic acid///3-pyridine-acetic acid///3-Pyridine acetic acid///ACMC-1ATTG///AC1Q5VJZ///(3-pyridinyl)acetic acid///pyridin-3-yl-acetic acid///3-(Carboxymethyl)pyridine///3-Pyridinylacetic acid #///AC1L18HX///AC1Q74ZD///NCIStruc1_001832",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.1155445,360631.28125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.228305816650391, 1813.7076416015625), (55.935317993164062, 1465.58447265625), (56.943141937255859, 6911.517578125), (56.96563720703125, 9335.9775390625), (57.518867492675781, 1312.7066650390625), (62.555767059326172, 1341.2779541015625), (72.937889099121094, 10382.09375), (74.9534912109375, 2501.2470703125), (78.997932434082031, 2052.939697265625), (80.686042785644531, 1436.6495361328125), (84.960418701171875, 103038.3046875), (88.93267822265625, 2040.174560546875), (90.942977905273438, 2994.593505859375), (90.94830322265625, 44618.6015625), (91.054695129394531, 1617.2564697265625), (91.948493957519531, 4009.48681640625), (95.049598693847656, 7845.67236328125), (96.392868041992188, 1518.2398681640625), (97.008140563964844, 22779.630859375), (99.314292907714844, 1980.6409912109375), (102.970703125, 26295.123046875), (106.94314575195312, 2589.6396484375), (108.95856475830078, 11584.0322265625), (110.06047058105469, 4180.6083984375), (114.66867828369141, 1701.1153564453125), (116.97229766845703, 2094.539794921875), (118.94286346435547, 10596.8271484375), (119.94334411621094, 1927.2830810546875), (120.04470062255859, 20677.5390625), (120.98100280761719, 7570.27001953125), (121.02873992919922, 113191.28125), (122.03217315673828, 2533.64990234375), (129.17738342285156, 1636.4049072265625), (136.95347595214844, 11514.1826171875), (137.10769653320312, 1988.05615234375), (138.01777648925781, 1958.553466796875), (138.03436279296875, 9181.8408203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SKZKKFZAGNVIMN-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.010469446292,"SKZKKFZAGNVIMN-UHFFFAOYSA-N",114151,"CHEBI:32114","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32114","The simplest member of the class of salicylamides derived from salicylic acid.","C7H7NO2","HMDB15687","http://www.hmdb.ca/metabolites/HMDB15687",null,"InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",null,"D01811","http://www.genome.jp/dbget-bin/www_bget?D01811",null,null,"SALICYLAMIDE",137.047678464,"salicylamide","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",0,1,0,5147,"http://pubchem.ncbi.nlm.nih.gov/compound/5147","chebi///msmls///wikidata///metacyc///hmdb","salicylamide///2-Hydroxybenzamide///65-45-2///o-Hydroxybenzamide///Benzamide, 2-hydroxy-///Salicylic acid amide///2-Carbamoylphenol///2-Carboxamidophenol///Algiamida///Amidosal///Dolomide///Dropsprin///Eggosalil///Flarpirina///Morsarinas///Panithal///Raspberin///Salamide///Saliamid///Saliamin///Salizell///Serramida///Algamon///Allevin///Anamid///Andasol///Novecyl///Oramid///Salamid///Salicim///Salipur///Salrin///Salymid///Acket///Afko-Sal///Amid-Sal///Benzamide, o-hydroxy-///Salicilamida///Salicilamide///Salicylamidum///Salizell (VAN)///Benesal (VAN)///OHB///Salicilamide [DCIT]///Salicilamide [Italian]///Amid kyseliny salicylove///NSC 3115///UNII-EM8BM710ZC///Salicylamidum [INN-Latin]///H.P. 34",null,114151,"CHEBI:32114","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32114","The simplest member of the class of salicylamides derived from salicylic acid.","C7H7NO2","HMDB15687","http://www.hmdb.ca/metabolites/HMDB15687",null,"InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",null,"D01811","http://www.genome.jp/dbget-bin/www_bget?D01811",null,null,"SALICYLAMIDE",137.047678464,"salicylamide","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",0,1,0,5147,"http://pubchem.ncbi.nlm.nih.gov/compound/5147","chebi///msmls///wikidata///metacyc///hmdb","salicylamide///2-Hydroxybenzamide///65-45-2///o-Hydroxybenzamide///Benzamide, 2-hydroxy-///Salicylic acid amide///2-Carbamoylphenol///2-Carboxamidophenol///Algiamida///Amidosal///Dolomide///Dropsprin///Eggosalil///Flarpirina///Morsarinas///Panithal///Raspberin///Salamide///Saliamid///Saliamin///Salizell///Serramida///Algamon///Allevin///Anamid///Andasol///Novecyl///Oramid///Salamid///Salicim///Salipur///Salrin///Salymid///Acket///Afko-Sal///Amid-Sal///Benzamide, o-hydroxy-///Salicilamida///Salicilamide///Salicylamidum///Salizell (VAN)///Benesal (VAN)///OHB///Salicilamide [DCIT]///Salicilamide [Italian]///Amid kyseliny salicylove///NSC 3115///UNII-EM8BM710ZC///Salicylamidum [INN-Latin]///H.P. 34",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.1155445,360631.28125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.228305816650391, 1813.7076416015625), (55.935317993164062, 1465.58447265625), (56.943141937255859, 6911.517578125), (56.96563720703125, 9335.9775390625), (57.518867492675781, 1312.7066650390625), (62.555767059326172, 1341.2779541015625), (72.937889099121094, 10382.09375), (74.9534912109375, 2501.2470703125), (78.997932434082031, 2052.939697265625), (80.686042785644531, 1436.6495361328125), (84.960418701171875, 103038.3046875), (88.93267822265625, 2040.174560546875), (90.942977905273438, 2994.593505859375), (90.94830322265625, 44618.6015625), (91.054695129394531, 1617.2564697265625), (91.948493957519531, 4009.48681640625), (95.049598693847656, 7845.67236328125), (96.392868041992188, 1518.2398681640625), (97.008140563964844, 22779.630859375), (99.314292907714844, 1980.6409912109375), (102.970703125, 26295.123046875), (106.94314575195312, 2589.6396484375), (108.95856475830078, 11584.0322265625), (110.06047058105469, 4180.6083984375), (114.66867828369141, 1701.1153564453125), (116.97229766845703, 2094.539794921875), (118.94286346435547, 10596.8271484375), (119.94334411621094, 1927.2830810546875), (120.04470062255859, 20677.5390625), (120.98100280761719, 7570.27001953125), (121.02873992919922, 113191.28125), (122.03217315673828, 2533.64990234375), (129.17738342285156, 1636.4049072265625), (136.95347595214844, 11514.1826171875), (137.10769653320312, 1988.05615234375), (138.01777648925781, 1958.553466796875), (138.03436279296875, 9181.8408203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZPTVNYMJQHSSEA-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000867728744324,"ZPTVNYMJQHSSEA-UHFFFAOYSA-N",155910,"CHEBI:35227","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35227","A mononitrotoluene that consists of toluene bearing a nitro substituent at the 4-position.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",null,"C14394","http://www.genome.jp/dbget-bin/www_bget?C14394",null,null,"CPD-701",137.047678464,"4-NITROTOLUENE","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",0,1,0,7473,"http://pubchem.ncbi.nlm.nih.gov/compound/7473","chebi///wikidata///metacyc","4-NITROTOLUENE///1-Methyl-4-nitrobenzene///p-Nitrotoluene///99-99-0///4-Methylnitrobenzene///4-Nitrotoluol///Benzene, 1-methyl-4-nitro-///Toluene, p-nitro-///p-Methylnitrobenzene///para-Nitrotoluol///Nitrotoluene, p-///Nitrotoluene, p-isomer///NCI-C60537///Nitrotoluenos [Spanish]///NSC 9579///1-methyl-4-nitro-benzene///CCRIS 2313///CHEMBL155320///CHEBI:35227///HSDB 1158///ZPTVNYMJQHSSEA-UHFFFAOYSA-N///NCI 9579///EINECS 202-808-0///AI3-15394///DSSTox_CID_3792///DSSTox_RID_77192///DSSTox_GSID_23792///CAS-99-99-0///Nitrotoluenos///para-nitrotoluene///p-nitrophenylmethane///ACMC-209sep///AC1L1OUA///AC1Q5ASD///UNII-E88IMG14EX///WLN: WNR D1///E88IMG14EX///SCHEMBL73252///N27322_ALDRICH///MLS001055386///BIDD:ER0243///LS-5///SCHEMBL7147554///p-Nitrotoluene, liquid or solid///SCHEMBL14468668///CTK3J2825///NSC9579///2-METHYL-5-NITRO BENZENE///HMS3039N17///LABOTEST-BB LTBB002342",null,155910,"CHEBI:35227","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35227","A mononitrotoluene that consists of toluene bearing a nitro substituent at the 4-position.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",null,"C14394","http://www.genome.jp/dbget-bin/www_bget?C14394",null,null,"CPD-701",137.047678464,"4-NITROTOLUENE","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",0,1,0,7473,"http://pubchem.ncbi.nlm.nih.gov/compound/7473","chebi///wikidata///metacyc","4-NITROTOLUENE///1-Methyl-4-nitrobenzene///p-Nitrotoluene///99-99-0///4-Methylnitrobenzene///4-Nitrotoluol///Benzene, 1-methyl-4-nitro-///Toluene, p-nitro-///p-Methylnitrobenzene///para-Nitrotoluol///Nitrotoluene, p-///Nitrotoluene, p-isomer///NCI-C60537///Nitrotoluenos [Spanish]///NSC 9579///1-methyl-4-nitro-benzene///CCRIS 2313///CHEMBL155320///CHEBI:35227///HSDB 1158///ZPTVNYMJQHSSEA-UHFFFAOYSA-N///NCI 9579///EINECS 202-808-0///AI3-15394///DSSTox_CID_3792///DSSTox_RID_77192///DSSTox_GSID_23792///CAS-99-99-0///Nitrotoluenos///para-nitrotoluene///p-nitrophenylmethane///ACMC-209sep///AC1L1OUA///AC1Q5ASD///UNII-E88IMG14EX///WLN: WNR D1///E88IMG14EX///SCHEMBL73252///N27322_ALDRICH///MLS001055386///BIDD:ER0243///LS-5///SCHEMBL7147554///p-Nitrotoluene, liquid or solid///SCHEMBL14468668///CTK3J2825///NSC9579///2-METHYL-5-NITRO BENZENE///HMS3039N17///LABOTEST-BB LTBB002342",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.1155445,360631.28125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.228305816650391, 1813.7076416015625), (55.935317993164062, 1465.58447265625), (56.943141937255859, 6911.517578125), (56.96563720703125, 9335.9775390625), (57.518867492675781, 1312.7066650390625), (62.555767059326172, 1341.2779541015625), (72.937889099121094, 10382.09375), (74.9534912109375, 2501.2470703125), (78.997932434082031, 2052.939697265625), (80.686042785644531, 1436.6495361328125), (84.960418701171875, 103038.3046875), (88.93267822265625, 2040.174560546875), (90.942977905273438, 2994.593505859375), (90.94830322265625, 44618.6015625), (91.054695129394531, 1617.2564697265625), (91.948493957519531, 4009.48681640625), (95.049598693847656, 7845.67236328125), (96.392868041992188, 1518.2398681640625), (97.008140563964844, 22779.630859375), (99.314292907714844, 1980.6409912109375), (102.970703125, 26295.123046875), (106.94314575195312, 2589.6396484375), (108.95856475830078, 11584.0322265625), (110.06047058105469, 4180.6083984375), (114.66867828369141, 1701.1153564453125), (116.97229766845703, 2094.539794921875), (118.94286346435547, 10596.8271484375), (119.94334411621094, 1927.2830810546875), (120.04470062255859, 20677.5390625), (120.98100280761719, 7570.27001953125), (121.02873992919922, 113191.28125), (122.03217315673828, 2533.64990234375), (129.17738342285156, 1636.4049072265625), (136.95347595214844, 11514.1826171875), (137.10769653320312, 1988.05615234375), (138.01777648925781, 1958.553466796875), (138.03436279296875, 9181.8408203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GTFWIYJIEXNAOL-PWNYCUMCSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0291059728597,"GTFWIYJIEXNAOL-PWNYCUMCSA-N",37923,"CHEBI:57264","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57264","Zwitterionic form of 4-fluoro-L-threonine.","C4H8FNO3",{"$nulls":3},"InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3-/m1/s1","GTFWIYJIEXNAOL-PWNYCUMCSA-N",{"$nulls":6},137.048821336,"ZINC13352121","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)","GTFWIYJIEXNAOL-UHFFFAOYSA-N","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3-/m1/s1","GTFWIYJIEXNAOL-PWNYCUMCSA-N",0,1,0,92446663,"http://pubchem.ncbi.nlm.nih.gov/compound/92446663","chebi","ZINC13352121",null,37923,"CHEBI:57264","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57264","Zwitterionic form of 4-fluoro-L-threonine.","C4H8FNO3",{"$nulls":3},"InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3-/m1/s1","GTFWIYJIEXNAOL-PWNYCUMCSA-N",{"$nulls":6},137.048821336,"ZINC13352121","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)","GTFWIYJIEXNAOL-UHFFFAOYSA-N","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3-/m1/s1","GTFWIYJIEXNAOL-PWNYCUMCSA-N",0,1,0,92446663,"http://pubchem.ncbi.nlm.nih.gov/compound/92446663","chebi","ZINC13352121",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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A colourless, high-boiling (285C) liquid that is miscible with both water and hydrocarbons, it is used as an industrial solvent, particularly for the purification of hydrocarbon mixtures by liquid-vapour extraction.","C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",{"$nulls":5},"CPD-3747",120.024500496,"SULFOLANE","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",0,1,0,31347,"http://pubchem.ncbi.nlm.nih.gov/compound/31347","chebi///wikidata///metacyc","SULFOLANE///Tetramethylene sulfone///126-33-0///Tetrahydrothiophene 1,1-dioxide///Sulpholane///Sulfolan///Sulphoxaline///1,1-Dioxothiolan///Dioxothiolan///Sulfalone///Thiophan sulfone///Bondelane A///Bondolane A///Thiophane dioxide///Thiacyclopentane dioxide///Cyclotetramethylene sulfone///Tetrahydrothiophene dioxide///Thiolane-1,1-dioxide///Dihydrobutadiene sulfone///Thiophene, tetrahydro-, 1,1-dioxide///Cyclic tetramethylene sulfone///1,1-Dioxidetetrahydrothiophene///thiolane 1,1-dioxide///1,1-Dioxidetetrahydrothiofuran///Dihydrobutadiene sulphone///Tetrahydrothiophene 1-dioxide///Thiocyclopentane-1,1-dioxide///2,3,4,5-Tetrahydrothiophene-1,1-dioxide///NSC 46443///1??-thiolane-1,1-dione///UNII-Y5L06AH4G5///C4H8O2S///Tetrahydrothiofen-1,1-dioxid///CCRIS 2310///HSDB 122///CHEBI:74794///HXJUTPCZVOIRIF-UHFFFAOYSA-N///EINECS 204-783-1///SBB057389///thiolane-1,1-dione///Tetrahydrothiofen-1,1-dioxid [Czech]///TETRAHYDROTHIOPHENE-1,1-DIOXIDE///BRN 0107765///AI3-09541///sulpholan///tetramethylenesulfone///tetramethylenesulphone///tetramethylene-sulfone///tetramethylene sulphone///Thiophane 1,1-dioxide///ACMC-1CMZQ///AC1Q6YTQ///WLN: T5SWTJ///DSSTox_CID_7037///AC1L1LG5///AC1Q1I4D///DSSTox_RID_78286///DSSTox_GSID_27037///SCHEMBL14301///1|E?-thiolane-1,1-dione///T22209_ALDRICH///KSC490Q3R///Tetrahydothiophene-1,1-dioxide///tetrahydrothiophen-1,1-dioxide///Y5L06AH4G5///1,1-Dioxide tetrahydrothiofuran///Jsp001679///CHEMBL3186899///(CH2)4SO2///88965_FLUKA///CTK3J0838///tetra-hydrothiophene-1,1-dioxide///tetrahydro-thiophene-1,1-dioxide///Tetrahydrothiophene, 1,1-dioxide///BB_SC-6657///EBD38266///NSC46443///ZINC3860777///Thiophene, 1,1-dioxide-tetrahydro-///Thiophene,tetrahydro-, 1,1-dioxide///Tox21_200628///ANW-18925///MFCD00005484///NSC-46443///STL268898///ZINC03860777///1-oxo-1|E4-thiolan-1-ium-1-olate///AKOS002676003///AKOS015955444///MCULE-3506686856///NE10398///RP19381///TRA0036185///2,4,5-Tetrahydrothiophene-1,1-dioxide///NCGC00248771-01///NCGC00258182-01///AN-22976///BC200816///CAS-126-33-0///HE027259///HE304522///KB-60651///R591///SC-46369///AB1003528///DB-038059///LS-153187///TR-003859///FT-0689267///ST50998869///EN300-18394///7668-EP2269986A1///7668-EP2269993A1///7668-EP2270002A1///7668-EP2270113A1///7668-EP2272832A1///7668-EP2272849A1///7668-EP2272935A1///7668-EP2275407A1///7668-EP2275414A1///7668-EP2289897A1///7668-EP2292596A2///7668-EP2292597A1///7668-EP2295399A2///7668-EP2298763A1///7668-EP2298772A1///7668-EP2301924A1///7668-EP2305651A1///7668-EP2305667A2///7668-EP2305685A1///7668-EP2305686A1///7668-EP2308838A1///7668-EP2308839A1///7668-EP2308854A1///7668-EP2308867A2///7668-EP2308870A2///7668-EP2309584A1///7668-EP2371797A1///7668-EP2371798A1///7668-EP2371800A1///7668-EP2371804A1///7668-EP2377842A1///7668-EP2380568A1///12641-EP2295402A2///12641-EP2308840A1///12641-EP2316831A1///25535-EP2277868A1///25535-EP2277869A1///25535-EP2277870A1///25535-EP2292608A1///25535-EP2298769A1///25535-EP2308857A1///25535-EP2308878A2///25535-EP2314580A1///25827-EP2272517A1///25827-EP2298746A1///25827-EP2305250A1///25827-EP2305682A1///25827-EP2308879A1///25827-EP2315303A1///5-17-01-00039 (Beilstein Handbook Reference)///3B4-1248///I09-1620///W-108395///F1294-0027///Tetrahydrothiophene 1,1-dioxide; Tetramethylene sulfone///Tetramethylene sulfone; Tetrahydrothiophene 1,1-dioxide///InChI=1/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H///208252-54-4",null,45561,"CHEBI:74794","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74794","A member of the class of tetrahydrothiophenes that is tetrahydrothiophene in which the sulfur has been oxidised to give the corresponding sulfone. A colourless, high-boiling (285C) liquid that is miscible with both water and hydrocarbons, it is used as an industrial solvent, particularly for the purification of hydrocarbon mixtures by liquid-vapour extraction.","C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",{"$nulls":5},"CPD-3747",120.024500496,"SULFOLANE","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",0,1,0,31347,"http://pubchem.ncbi.nlm.nih.gov/compound/31347","chebi///wikidata///metacyc","SULFOLANE///Tetramethylene sulfone///126-33-0///Tetrahydrothiophene 1,1-dioxide///Sulpholane///Sulfolan///Sulphoxaline///1,1-Dioxothiolan///Dioxothiolan///Sulfalone///Thiophan sulfone///Bondelane A///Bondolane A///Thiophane dioxide///Thiacyclopentane dioxide///Cyclotetramethylene sulfone///Tetrahydrothiophene dioxide///Thiolane-1,1-dioxide///Dihydrobutadiene sulfone///Thiophene, tetrahydro-, 1,1-dioxide///Cyclic tetramethylene sulfone///1,1-Dioxidetetrahydrothiophene///thiolane 1,1-dioxide///1,1-Dioxidetetrahydrothiofuran///Dihydrobutadiene sulphone///Tetrahydrothiophene 1-dioxide///Thiocyclopentane-1,1-dioxide///2,3,4,5-Tetrahydrothiophene-1,1-dioxide///NSC 46443///1??-thiolane-1,1-dione///UNII-Y5L06AH4G5///C4H8O2S///Tetrahydrothiofen-1,1-dioxid///CCRIS 2310///HSDB 122///CHEBI:74794///HXJUTPCZVOIRIF-UHFFFAOYSA-N///EINECS 204-783-1///SBB057389///thiolane-1,1-dione///Tetrahydrothiofen-1,1-dioxid [Czech]///TETRAHYDROTHIOPHENE-1,1-DIOXIDE///BRN 0107765///AI3-09541///sulpholan///tetramethylenesulfone///tetramethylenesulphone///tetramethylene-sulfone///tetramethylene sulphone///Thiophane 1,1-dioxide///ACMC-1CMZQ///AC1Q6YTQ///WLN: T5SWTJ///DSSTox_CID_7037///AC1L1LG5///AC1Q1I4D///DSSTox_RID_78286///DSSTox_GSID_27037///SCHEMBL14301///1|E?-thiolane-1,1-dione///T22209_ALDRICH///KSC490Q3R///Tetrahydothiophene-1,1-dioxide///tetrahydrothiophen-1,1-dioxide///Y5L06AH4G5///1,1-Dioxide tetrahydrothiofuran///Jsp001679///CHEMBL3186899///(CH2)4SO2///88965_FLUKA///CTK3J0838///tetra-hydrothiophene-1,1-dioxide///tetrahydro-thiophene-1,1-dioxide///Tetrahydrothiophene, 1,1-dioxide///BB_SC-6657///EBD38266///NSC46443///ZINC3860777///Thiophene, 1,1-dioxide-tetrahydro-///Thiophene,tetrahydro-, 1,1-dioxide///Tox21_200628///ANW-18925///MFCD00005484///NSC-46443///STL268898///ZINC03860777///1-oxo-1|E4-thiolan-1-ium-1-olate///AKOS002676003///AKOS015955444///MCULE-3506686856///NE10398///RP19381///TRA0036185///2,4,5-Tetrahydrothiophene-1,1-dioxide///NCGC00248771-01///NCGC00258182-01///AN-22976///BC200816///CAS-126-33-0///HE027259///HE304522///KB-60651///R591///SC-46369///AB1003528///DB-038059///LS-153187///TR-003859///FT-0689267///ST50998869///EN300-18394///7668-EP2269986A1///7668-EP2269993A1///7668-EP2270002A1///7668-EP2270113A1///7668-EP2272832A1///7668-EP2272849A1///7668-EP2272935A1///7668-EP2275407A1///7668-EP2275414A1///7668-EP2289897A1///7668-EP2292596A2///7668-EP2292597A1///7668-EP2295399A2///7668-EP2298763A1///7668-EP2298772A1///7668-EP2301924A1///7668-EP2305651A1///7668-EP2305667A2///7668-EP2305685A1///7668-EP2305686A1///7668-EP2308838A1///7668-EP2308839A1///7668-EP2308854A1///7668-EP2308867A2///7668-EP2308870A2///7668-EP2309584A1///7668-EP2371797A1///7668-EP2371798A1///7668-EP2371800A1///7668-EP2371804A1///7668-EP2377842A1///7668-EP2380568A1///12641-EP2295402A2///12641-EP2308840A1///12641-EP2316831A1///25535-EP2277868A1///25535-EP2277869A1///25535-EP2277870A1///25535-EP2292608A1///25535-EP2298769A1///25535-EP2308857A1///25535-EP2308878A2///25535-EP2314580A1///25827-EP2272517A1///25827-EP2298746A1///25827-EP2305250A1///25827-EP2305682A1///25827-EP2308879A1///25827-EP2315303A1///5-17-01-00039 (Beilstein Handbook Reference)///3B4-1248///I09-1620///W-108395///F1294-0027///Tetrahydrothiophene 1,1-dioxide; Tetramethylene sulfone///Tetramethylene sulfone; Tetrahydrothiophene 1,1-dioxide///InChI=1/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H///208252-54-4",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.1155445,360631.28125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.228305816650391, 1813.7076416015625), (55.935317993164062, 1465.58447265625), (56.943141937255859, 6911.517578125), (56.96563720703125, 9335.9775390625), (57.518867492675781, 1312.7066650390625), (62.555767059326172, 1341.2779541015625), (72.937889099121094, 10382.09375), (74.9534912109375, 2501.2470703125), (78.997932434082031, 2052.939697265625), (80.686042785644531, 1436.6495361328125), (84.960418701171875, 103038.3046875), (88.93267822265625, 2040.174560546875), (90.942977905273438, 2994.593505859375), (90.94830322265625, 44618.6015625), (91.054695129394531, 1617.2564697265625), (91.948493957519531, 4009.48681640625), (95.049598693847656, 7845.67236328125), (96.392868041992188, 1518.2398681640625), (97.008140563964844, 22779.630859375), (99.314292907714844, 1980.6409912109375), (102.970703125, 26295.123046875), (106.94314575195312, 2589.6396484375), (108.95856475830078, 11584.0322265625), (110.06047058105469, 4180.6083984375), (114.66867828369141, 1701.1153564453125), (116.97229766845703, 2094.539794921875), (118.94286346435547, 10596.8271484375), (119.94334411621094, 1927.2830810546875), (120.04470062255859, 20677.5390625), (120.98100280761719, 7570.27001953125), (121.02873992919922, 113191.28125), (122.03217315673828, 2533.64990234375), (129.17738342285156, 1636.4049072265625), (136.95347595214844, 11514.1826171875), (137.10769653320312, 1988.05615234375), (138.01777648925781, 1958.553466796875), (138.03436279296875, 9181.8408203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RQPNXPWEGVCPCX-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.133116264295,"RQPNXPWEGVCPCX-UHFFFAOYSA-N",108962,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N",{"$nulls":5},"CPD-16592",120.024500496,"3-mercaptobutyric acid","InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N",0,1,0,9964084,"http://pubchem.ncbi.nlm.nih.gov/compound/9964084","metacyc","3-mercaptobutyric acid///3-mercaptobutanoic acid///Butanoic acid, 3-mercapto-, (R)-///26473-49-4///ACMC-20ml8l///Butanoic acid, 3-mercapto-///SCHEMBL98745///CTK0J3246///RQPNXPWEGVCPCX-UHFFFAOYSA-N///115395-16-9///AKOS010616361///NE34218///OR205751",null,108962,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N",{"$nulls":5},"CPD-16592",120.024500496,"3-mercaptobutyric acid","InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N",0,1,0,9964084,"http://pubchem.ncbi.nlm.nih.gov/compound/9964084","metacyc","3-mercaptobutyric acid///3-mercaptobutanoic acid///Butanoic acid, 3-mercapto-, (R)-///26473-49-4///ACMC-20ml8l///Butanoic acid, 3-mercapto-///SCHEMBL98745///CTK0J3246///RQPNXPWEGVCPCX-UHFFFAOYSA-N///115395-16-9///AKOS010616361///NE34218///OR205751",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.1155445,360631.28125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.228305816650391, 1813.7076416015625), (55.935317993164062, 1465.58447265625), (56.943141937255859, 6911.517578125), (56.96563720703125, 9335.9775390625), (57.518867492675781, 1312.7066650390625), (62.555767059326172, 1341.2779541015625), (72.937889099121094, 10382.09375), (74.9534912109375, 2501.2470703125), (78.997932434082031, 2052.939697265625), (80.686042785644531, 1436.6495361328125), (84.960418701171875, 103038.3046875), (88.93267822265625, 2040.174560546875), (90.942977905273438, 2994.593505859375), (90.94830322265625, 44618.6015625), (91.054695129394531, 1617.2564697265625), (91.948493957519531, 4009.48681640625), (95.049598693847656, 7845.67236328125), (96.392868041992188, 1518.2398681640625), (97.008140563964844, 22779.630859375), (99.314292907714844, 1980.6409912109375), (102.970703125, 26295.123046875), (106.94314575195312, 2589.6396484375), (108.95856475830078, 11584.0322265625), (110.06047058105469, 4180.6083984375), (114.66867828369141, 1701.1153564453125), (116.97229766845703, 2094.539794921875), (118.94286346435547, 10596.8271484375), (119.94334411621094, 1927.2830810546875), (120.04470062255859, 20677.5390625), (120.98100280761719, 7570.27001953125), (121.02873992919922, 113191.28125), (122.03217315673828, 2533.64990234375), (129.17738342285156, 1636.4049072265625), (136.95347595214844, 11514.1826171875), (137.10769653320312, 1988.05615234375), (138.01777648925781, 1958.553466796875), (138.03436279296875, 9181.8408203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CAOMCZAIALVUPA-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.133116264295,"CAOMCZAIALVUPA-UHFFFAOYSA-N",13783,"CHEBI:49016///CHEBI:1438","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49016///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:1438","A thia fatty acid anion that is the conjugate base of 3-(methylthio)propionic acid.///A thia fatty acid acid consisting of propionic acid with a methylthio substituent at the 3-position; an intermediate in mammalian methionine metabolism in vitro. The simplest known phytotoxin, it is a blight-inducing toxin produced by the cassava pathogen Xanthomonas campestris manihotis.","C4H8O2S","HMDB01527","http://www.hmdb.ca/metabolites/HMDB01527",null,"InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",null,"C08276","http://www.genome.jp/dbget-bin/www_bget?C08276","LMFA01130006","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01130006","CPD-7672",120.024500496,"3-(Methylthio)propionic acid","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",0,1,0,563,"http://pubchem.ncbi.nlm.nih.gov/compound/563","chebi///lipidmaps///metacyc///hmdb","3-(Methylthio)propionic acid///4-Thiapentanoic acid///646-01-5///3-methylthiopropionate///3-methylthiopropionic acid///3-Methylmercaptopropionic Acid///4-Thiapentanoate///3-(Methylsulfanyl)propanoic acid///3-(methylthio)propionate///3-methyl-thiopropionic acid///3-(methylsulfanyl)propanoate///3-(Methylthio)propanoic acid///3-methylsulfanylpropanoic acid///CHEBI:1438///3-Methylsulfanyl-Propionic Acid///Propanoic acid, 3-(methylthio)-///Propionic acid, 3-(methylthio)-///CAOMCZAIALVUPA-UHFFFAOYSA-N///3-(methyl-sulfanyl)-propanoic acid///T5887708///AC1Q4HDY///ACMC-209nn8///3(methylthio)propanoic acid///AC1L19IM///AC1Q5WG3///UNII-F523ALI47D///KSC498A3D///SCHEMBL342851///CHEMBL116212///F523ALI47D///Propanoic acid,3-(methylthio)-///CTK3J8031///HMDB01527///3-(Methylmercapto)propionic Acid///3-(Methylsulfanyl)propanoic acid #///ZINC1531044///EINECS 211-460-9///ANW-34914///AR-1G4753///LMFA01130006///AKOS000202219///MCULE-9550032941///VZ26103///AN-47076///OR021638///TL8004599///FT-0613814///M0811///C08276",null,13783,"CHEBI:49016///CHEBI:1438","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49016///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:1438","A thia fatty acid anion that is the conjugate base of 3-(methylthio)propionic acid.///A thia fatty acid acid consisting of propionic acid with a methylthio substituent at the 3-position; an intermediate in mammalian methionine metabolism in vitro. The simplest known phytotoxin, it is a blight-inducing toxin produced by the cassava pathogen Xanthomonas campestris manihotis.","C4H8O2S","HMDB01527","http://www.hmdb.ca/metabolites/HMDB01527",null,"InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",null,"C08276","http://www.genome.jp/dbget-bin/www_bget?C08276","LMFA01130006","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01130006","CPD-7672",120.024500496,"3-(Methylthio)propionic acid","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",0,1,0,563,"http://pubchem.ncbi.nlm.nih.gov/compound/563","chebi///lipidmaps///metacyc///hmdb","3-(Methylthio)propionic acid///4-Thiapentanoic acid///646-01-5///3-methylthiopropionate///3-methylthiopropionic acid///3-Methylmercaptopropionic Acid///4-Thiapentanoate///3-(Methylsulfanyl)propanoic acid///3-(methylthio)propionate///3-methyl-thiopropionic acid///3-(methylsulfanyl)propanoate///3-(Methylthio)propanoic acid///3-methylsulfanylpropanoic acid///CHEBI:1438///3-Methylsulfanyl-Propionic Acid///Propanoic acid, 3-(methylthio)-///Propionic acid, 3-(methylthio)-///CAOMCZAIALVUPA-UHFFFAOYSA-N///3-(methyl-sulfanyl)-propanoic acid///T5887708///AC1Q4HDY///ACMC-209nn8///3(methylthio)propanoic acid///AC1L19IM///AC1Q5WG3///UNII-F523ALI47D///KSC498A3D///SCHEMBL342851///CHEMBL116212///F523ALI47D///Propanoic acid,3-(methylthio)-///CTK3J8031///HMDB01527///3-(Methylmercapto)propionic Acid///3-(Methylsulfanyl)propanoic acid #///ZINC1531044///EINECS 211-460-9///ANW-34914///AR-1G4753///LMFA01130006///AKOS000202219///MCULE-9550032941///VZ26103///AN-47076///OR021638///TL8004599///FT-0613814///M0811///C08276",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.1155445,360631.28125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.228305816650391, 1813.7076416015625), (55.935317993164062, 1465.58447265625), (56.943141937255859, 6911.517578125), (56.96563720703125, 9335.9775390625), (57.518867492675781, 1312.7066650390625), (62.555767059326172, 1341.2779541015625), (72.937889099121094, 10382.09375), (74.9534912109375, 2501.2470703125), (78.997932434082031, 2052.939697265625), (80.686042785644531, 1436.6495361328125), (84.960418701171875, 103038.3046875), (88.93267822265625, 2040.174560546875), (90.942977905273438, 2994.593505859375), (90.94830322265625, 44618.6015625), (91.054695129394531, 1617.2564697265625), (91.948493957519531, 4009.48681640625), (95.049598693847656, 7845.67236328125), (96.392868041992188, 1518.2398681640625), (97.008140563964844, 22779.630859375), (99.314292907714844, 1980.6409912109375), (102.970703125, 26295.123046875), (106.94314575195312, 2589.6396484375), (108.95856475830078, 11584.0322265625), (110.06047058105469, 4180.6083984375), (114.66867828369141, 1701.1153564453125), (116.97229766845703, 2094.539794921875), (118.94286346435547, 10596.8271484375), (119.94334411621094, 1927.2830810546875), (120.04470062255859, 20677.5390625), (120.98100280761719, 7570.27001953125), (121.02873992919922, 113191.28125), (122.03217315673828, 2533.64990234375), (129.17738342285156, 1636.4049072265625), (136.95347595214844, 11514.1826171875), (137.10769653320312, 1988.05615234375), (138.01777648925781, 1958.553466796875), (138.03436279296875, 9181.8408203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HZYCAKGEXXKCDM-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.133116264295,"HZYCAKGEXXKCDM-UHFFFAOYSA-N",46229,{"$nulls":3},"C4H8O2S","HMDB35646","http://www.hmdb.ca/metabolites/HMDB35646",null,"InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",{"$nulls":6},120.024500496,"Methyl (methylthio)acetate","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",0,1,0,85522,"http://pubchem.ncbi.nlm.nih.gov/compound/85522","hmdb","Methyl (methylthio)acetate///Methyl 2-(methylthio)acetate///16630-66-3///methyl 2-(methylsulfanyl)acetate///Methyl (methylithio)acetate///Methyl S-methylthioglycolate///methyl 2-methylsulfanylacetate///Acetic acid, (methylthio)-, methyl ester///HZYCAKGEXXKCDM-UHFFFAOYSA-N///Methyl (methylmercapto)acetate///ACMC-1C4WC///AC1L39NF///methyl (methylthio) acetate///methyl 3-methylthio acetate///UNII-GN58C28ML9///W400300_ALDRICH///359440_ALDRICH///AC1Q449J///GN58C28ML9///SCHEMBL1780903///69340_FLUKA///CTK4D2299///Methyl (methylsulfanyl)acetate #///AC1Q6030///ACT08734///ZINC4262387///EINECS 240-683-4///(Methylthio)acetic Acid Methyl Ester///AR-1J4443///ZINC04262387///AKOS005259026///methylsulfanyl-acetic acid methyl ester///TRA0082846///AJ-49887///AK-47927///AN-17480///OR012322///SC-20536///AB0129642///Acetic acid,2-(methylthio)-, methyl ester///DB-030006///KB-117057///TC-166309///FT-0637387///M2296///EN300-62323///X-4003///I09-1652",null,46229,{"$nulls":3},"C4H8O2S","HMDB35646","http://www.hmdb.ca/metabolites/HMDB35646",null,"InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",{"$nulls":6},120.024500496,"Methyl (methylthio)acetate","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",0,1,0,85522,"http://pubchem.ncbi.nlm.nih.gov/compound/85522","hmdb","Methyl (methylthio)acetate///Methyl 2-(methylthio)acetate///16630-66-3///methyl 2-(methylsulfanyl)acetate///Methyl (methylithio)acetate///Methyl S-methylthioglycolate///methyl 2-methylsulfanylacetate///Acetic acid, (methylthio)-, methyl ester///HZYCAKGEXXKCDM-UHFFFAOYSA-N///Methyl (methylmercapto)acetate///ACMC-1C4WC///AC1L39NF///methyl (methylthio) acetate///methyl 3-methylthio acetate///UNII-GN58C28ML9///W400300_ALDRICH///359440_ALDRICH///AC1Q449J///GN58C28ML9///SCHEMBL1780903///69340_FLUKA///CTK4D2299///Methyl (methylsulfanyl)acetate #///AC1Q6030///ACT08734///ZINC4262387///EINECS 240-683-4///(Methylthio)acetic Acid Methyl Ester///AR-1J4443///ZINC04262387///AKOS005259026///methylsulfanyl-acetic acid methyl ester///TRA0082846///AJ-49887///AK-47927///AN-17480///OR012322///SC-20536///AB0129642///Acetic acid,2-(methylthio)-, methyl ester///DB-030006///KB-117057///TC-166309///FT-0637387///M2296///EN300-62323///X-4003///I09-1652",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.1155445,360631.28125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.228305816650391, 1813.7076416015625), (55.935317993164062, 1465.58447265625), (56.943141937255859, 6911.517578125), (56.96563720703125, 9335.9775390625), (57.518867492675781, 1312.7066650390625), (62.555767059326172, 1341.2779541015625), (72.937889099121094, 10382.09375), (74.9534912109375, 2501.2470703125), (78.997932434082031, 2052.939697265625), (80.686042785644531, 1436.6495361328125), (84.960418701171875, 103038.3046875), (88.93267822265625, 2040.174560546875), (90.942977905273438, 2994.593505859375), (90.94830322265625, 44618.6015625), (91.054695129394531, 1617.2564697265625), (91.948493957519531, 4009.48681640625), (95.049598693847656, 7845.67236328125), (96.392868041992188, 1518.2398681640625), (97.008140563964844, 22779.630859375), (99.314292907714844, 1980.6409912109375), (102.970703125, 26295.123046875), (106.94314575195312, 2589.6396484375), (108.95856475830078, 11584.0322265625), (110.06047058105469, 4180.6083984375), (114.66867828369141, 1701.1153564453125), (116.97229766845703, 2094.539794921875), (118.94286346435547, 10596.8271484375), (119.94334411621094, 1927.2830810546875), (120.04470062255859, 20677.5390625), (120.98100280761719, 7570.27001953125), (121.02873992919922, 113191.28125), (122.03217315673828, 2533.64990234375), (129.17738342285156, 1636.4049072265625), (136.95347595214844, 11514.1826171875), (137.10769653320312, 1988.05615234375), (138.01777648925781, 1958.553466796875), (138.03436279296875, 9181.8408203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LDTLDBDUBGAEDT-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.133116264295,"LDTLDBDUBGAEDT-UHFFFAOYSA-N",66752,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",{"$nulls":5},"CPD-16950",120.024500496,"METHYL 3-MERCAPTOPROPIONATE","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",0,1,0,18050,"http://pubchem.ncbi.nlm.nih.gov/compound/18050","metacyc","METHYL 3-MERCAPTOPROPIONATE///2935-90-2///Methyl 3-sulfanylpropanoate///Methyl3-mercaptopropionate///3-Mercaptopropionic acid methyl ester///Propanoic acid, 3-mercapto-, methyl ester///methyl 3-mercaptopropanoate///Propionic acid, 3-mercapto-, methyl ester///Methyl .beta.-mercaptopropionate///HSDB 5905///LDTLDBDUBGAEDT-UHFFFAOYSA-N///EINECS 220-912-4///NSC 137814///methyl-mercaptopropanoate///DSSTox_CID_7509///ACMC-209h8g///methyl-3-mercaptopropanoate///UNII-V920F0BCRZ///methyl 3-mercaptopropionoate///Methyl 3-sulphanylpropanoate///DSSTox_RID_78480///methyl 3 -mercaptopropanoate///methyl 3-mercapto-propionate///V920F0BCRZ///DSSTox_GSID_27509///Methyl-3-mercapto propionate///Methyl beta-mercaptopropionate///Methyl 3-sulfanylpropanoate #///SCHEMBL162344///108987_ALDRICH///3-mercaptopropionic acid methyl///AC1L2B92///Jsp005590///CHEMBL3188420///CTK3J0009///LDTLDBDUBGAEDT-UHFFFAOYSA-///ZINC3860879///Tox21_200030///ANW-26606///NSC137814///ZINC03860879///3-mercapto-propionic acid methyl ester///3-mercaptopropionic acid, methyl ester///AKOS009031173///MCULE-1695345183///NSC-137814///RP19380///TRA0055252///NCGC00248499-01///NCGC00257584-01///AN-20199///BC219495///KB-54157///OR021637///OR254013///Propanoic acid,3-mercapto-, methyl ester///CAS-2935-90-2///LS-121512///TR-012791///FT-0628568///LT02056497///M1434///V4531///Propionic acid, 3-mercapto-, methyl ester (8CI)///I09-1123///Q-200382///F0001-0912///InChI=1/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3",null,66752,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",{"$nulls":5},"CPD-16950",120.024500496,"METHYL 3-MERCAPTOPROPIONATE","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",0,1,0,18050,"http://pubchem.ncbi.nlm.nih.gov/compound/18050","metacyc","METHYL 3-MERCAPTOPROPIONATE///2935-90-2///Methyl 3-sulfanylpropanoate///Methyl3-mercaptopropionate///3-Mercaptopropionic acid methyl ester///Propanoic acid, 3-mercapto-, methyl ester///methyl 3-mercaptopropanoate///Propionic acid, 3-mercapto-, methyl ester///Methyl .beta.-mercaptopropionate///HSDB 5905///LDTLDBDUBGAEDT-UHFFFAOYSA-N///EINECS 220-912-4///NSC 137814///methyl-mercaptopropanoate///DSSTox_CID_7509///ACMC-209h8g///methyl-3-mercaptopropanoate///UNII-V920F0BCRZ///methyl 3-mercaptopropionoate///Methyl 3-sulphanylpropanoate///DSSTox_RID_78480///methyl 3 -mercaptopropanoate///methyl 3-mercapto-propionate///V920F0BCRZ///DSSTox_GSID_27509///Methyl-3-mercapto propionate///Methyl beta-mercaptopropionate///Methyl 3-sulfanylpropanoate #///SCHEMBL162344///108987_ALDRICH///3-mercaptopropionic acid methyl///AC1L2B92///Jsp005590///CHEMBL3188420///CTK3J0009///LDTLDBDUBGAEDT-UHFFFAOYSA-///ZINC3860879///Tox21_200030///ANW-26606///NSC137814///ZINC03860879///3-mercapto-propionic acid methyl ester///3-mercaptopropionic acid, methyl ester///AKOS009031173///MCULE-1695345183///NSC-137814///RP19380///TRA0055252///NCGC00248499-01///NCGC00257584-01///AN-20199///BC219495///KB-54157///OR021637///OR254013///Propanoic acid,3-mercapto-, methyl ester///CAS-2935-90-2///LS-121512///TR-012791///FT-0628568///LT02056497///M1434///V4531///Propionic acid, 3-mercapto-, methyl ester (8CI)///I09-1123///Q-200382///F0001-0912///InChI=1/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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[138,1.5150612,373179.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.688220977783203, 1398.1671142578125), (52.807044982910156, 1374.5211181640625), (55.93511962890625, 2007.0645751953125), (56.943122863769531, 5576.283203125), (56.965686798095703, 2672.114990234375), (57.943550109863281, 1496.850830078125), (65.039291381835938, 1680.06689453125), (67.054885864257812, 1364.0897216796875), (68.042427062988281, 1472.16796875), (68.345680236816406, 1610.4901123046875), (72.937835693359375, 19418.3203125), (73.938308715820312, 2318.41064453125), (74.464065551757812, 1676.537353515625), (74.953399658203125, 3888.45703125), (77.138565063476562, 1429.8465576171875), (81.071052551269531, 1530.5556640625), (84.960365295410156, 144280.1875), (90.948318481445312, 52912.609375), (91.054595947265625, 2777.86083984375), (91.948677062988281, 9794.48046875), (95.049507141113281, 9911.0693359375), (102.97073364257812, 33327.5703125), (108.95862579345703, 13089.55859375), (110.06038665771484, 8328.373046875), (116.97187042236328, 1970.522705078125), (118.94276428222656, 9710.51171875), (120.044677734375, 19479.76953125), (120.98152923583984, 6853.7314453125), (121.02863311767578, 140006.703125), (122.03199005126953, 3902.310546875), (125.96084594726562, 2050.6982421875), (136.95320129394531, 11687.4326171875), (138.03433227539062, 15474.541015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YNBADRVTZLEFNH-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000172836047404,"YNBADRVTZLEFNH-UHFFFAOYSA-N",148703,{"$nulls":3},"C7H7NO2","HMDB29806","http://www.hmdb.ca/metabolites/HMDB29806",null,"InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"METHYL NICOTINATE","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",0,1,0,7151,"http://pubchem.ncbi.nlm.nih.gov/compound/7151","hmdb","METHYL NICOTINATE///93-60-7///Nikomet///Nicotinic acid methyl ester///Methylnicotinate///Nicometh///Methyl 3-pyridinecarboxylate///methyl pyridine-3-carboxylate///3-Pyridinecarboxylic acid, methyl ester///Methyl-nicotinate///Nicotinic acid, methyl ester///3-(Carbomethoxy)pyridine///m-(Methoxycarbonyl)pyridine///3-(Methoxycarbonyl)pyridine///3-Picolinic acid methyl ester///UNII-7B1AVU9DJN///NSC 13126///FEMA No. 3709///YNBADRVTZLEFNH-UHFFFAOYSA-N///EINECS 202-261-8///MFCD00006388///3-Carbomethoxypyridine///BRN 0113951///NCGC00159479-02///AI3-19241///WLN: T6NJ CVO1///DSSTox_CID_24471///DSSTox_RID_80253///DSSTox_GSID_44471///CAS-93-60-7///123574-61-8///Heat spray///3PyrCOOMe///Heat spray (TN)///Nicotinic acid methyl///ACMC-20aioj///PubChem11724///AC1Q5ZBZ///7B1AVU9DJN///Methyl nicotinate (USAN)///AC1L1O4J///SCHEMBL24566///M59203_ALDRICH///KSC274Q6R///W370908_ALDRICH///CHEMBL379845///ZINC1706///3-Picolinic acid  methyl ester///72420_FLUKA///BB_SC-6260",null,148703,{"$nulls":3},"C7H7NO2","HMDB29806","http://www.hmdb.ca/metabolites/HMDB29806",null,"InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"METHYL NICOTINATE","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",0,1,0,7151,"http://pubchem.ncbi.nlm.nih.gov/compound/7151","hmdb","METHYL NICOTINATE///93-60-7///Nikomet///Nicotinic acid methyl ester///Methylnicotinate///Nicometh///Methyl 3-pyridinecarboxylate///methyl pyridine-3-carboxylate///3-Pyridinecarboxylic acid, methyl ester///Methyl-nicotinate///Nicotinic acid, methyl ester///3-(Carbomethoxy)pyridine///m-(Methoxycarbonyl)pyridine///3-(Methoxycarbonyl)pyridine///3-Picolinic acid methyl ester///UNII-7B1AVU9DJN///NSC 13126///FEMA No. 3709///YNBADRVTZLEFNH-UHFFFAOYSA-N///EINECS 202-261-8///MFCD00006388///3-Carbomethoxypyridine///BRN 0113951///NCGC00159479-02///AI3-19241///WLN: T6NJ CVO1///DSSTox_CID_24471///DSSTox_RID_80253///DSSTox_GSID_44471///CAS-93-60-7///123574-61-8///Heat spray///3PyrCOOMe///Heat spray (TN)///Nicotinic acid methyl///ACMC-20aioj///PubChem11724///AC1Q5ZBZ///7B1AVU9DJN///Methyl nicotinate (USAN)///AC1L1O4J///SCHEMBL24566///M59203_ALDRICH///KSC274Q6R///W370908_ALDRICH///CHEMBL379845///ZINC1706///3-Picolinic acid  methyl ester///72420_FLUKA///BB_SC-6260",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.5150612,373179.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.688220977783203, 1398.1671142578125), (52.807044982910156, 1374.5211181640625), (55.93511962890625, 2007.0645751953125), (56.943122863769531, 5576.283203125), (56.965686798095703, 2672.114990234375), (57.943550109863281, 1496.850830078125), (65.039291381835938, 1680.06689453125), (67.054885864257812, 1364.0897216796875), (68.042427062988281, 1472.16796875), (68.345680236816406, 1610.4901123046875), (72.937835693359375, 19418.3203125), (73.938308715820312, 2318.41064453125), (74.464065551757812, 1676.537353515625), (74.953399658203125, 3888.45703125), (77.138565063476562, 1429.8465576171875), (81.071052551269531, 1530.5556640625), (84.960365295410156, 144280.1875), (90.948318481445312, 52912.609375), (91.054595947265625, 2777.86083984375), (91.948677062988281, 9794.48046875), (95.049507141113281, 9911.0693359375), (102.97073364257812, 33327.5703125), (108.95862579345703, 13089.55859375), (110.06038665771484, 8328.373046875), (116.97187042236328, 1970.522705078125), (118.94276428222656, 9710.51171875), (120.044677734375, 19479.76953125), (120.98152923583984, 6853.7314453125), (121.02863311767578, 140006.703125), (122.03199005126953, 3902.310546875), (125.96084594726562, 2050.6982421875), (136.95320129394531, 11687.4326171875), (138.03433227539062, 15474.541015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RWZYAGGXGHYGMB-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0287046573333,"RWZYAGGXGHYGMB-UHFFFAOYSA-N",110602,"CHEBI:30754///CHEBI:16567","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30754///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16567","An aminobenzoic acid that is benzoic acid having a single amino substituent located at position 2. It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system.///An aminobenzoate that is the conjugate base of anthranilic acid, obtained by deprotonation of the carboxy group.","C7H7NO2","HMDB01123","http://www.hmdb.ca/metabolites/HMDB01123",null,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",null,"C00108","http://www.genome.jp/dbget-bin/www_bget?C00108",null,null,"ANTHRANILATE",137.047678464,"anthranilic acid","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",0,1,0,227,"http://pubchem.ncbi.nlm.nih.gov/compound/227","chebi///msmls///wikidata///metacyc///hmdb","anthranilic acid///2-aminobenzoic acid///o-aminobenzoic acid///118-92-3///anthranilate///o-Anthranilic acid///o-Carboxyaniline///2-Carboxyaniline///vitamin L1///Benzoic acid, 2-amino-///1-Amino-2-carboxybenzene///Carboxyaniline///2-amino-Benzoic acid///Vitamin L///Kyselina anthranilova///Kyselina o-aminobenzoova///Benzoic acid, o-amino-///NCI-C01730///Anthranate///Caswell No. 033G///Anthranic acid///o-Anthranilate///o-amino-Benzoate///2-amino-Benzoate///6-AMINOBENZOIC ACID///amino benzoic acid///anthranilic acid gr///Kyselina anthranilova [Czech]///2-Aminophenylacetate///o-Aminobenzoate///o-amino-Benzoic acid///2-amino benzoic acid///Benzoic acid, amino-///Kyselina o-aminobenzoova [Czech]///NSC 144///H-2-Abz-OH///CCRIS 49///BRN 0471803///UNII-0YS975XI6W///AI3-02408///CHEBI:30754///HSDB 1321///RWZYAGGXGHYGMB-UHFFFAOYSA-N///EINECS 204-287-5///SBB007560///NCGC00091175-01///DSSTox_CID_94///Cupric anthranilate///NSC 3937///DSSTox_RID_75363",null,110602,"CHEBI:30754///CHEBI:16567","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30754///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16567","An aminobenzoic acid that is benzoic acid having a single amino substituent located at position 2. It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system.///An aminobenzoate that is the conjugate base of anthranilic acid, obtained by deprotonation of the carboxy group.","C7H7NO2","HMDB01123","http://www.hmdb.ca/metabolites/HMDB01123",null,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",null,"C00108","http://www.genome.jp/dbget-bin/www_bget?C00108",null,null,"ANTHRANILATE",137.047678464,"anthranilic acid","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",0,1,0,227,"http://pubchem.ncbi.nlm.nih.gov/compound/227","chebi///msmls///wikidata///metacyc///hmdb","anthranilic acid///2-aminobenzoic acid///o-aminobenzoic acid///118-92-3///anthranilate///o-Anthranilic acid///o-Carboxyaniline///2-Carboxyaniline///vitamin L1///Benzoic acid, 2-amino-///1-Amino-2-carboxybenzene///Carboxyaniline///2-amino-Benzoic acid///Vitamin L///Kyselina anthranilova///Kyselina o-aminobenzoova///Benzoic acid, o-amino-///NCI-C01730///Anthranate///Caswell No. 033G///Anthranic acid///o-Anthranilate///o-amino-Benzoate///2-amino-Benzoate///6-AMINOBENZOIC ACID///amino benzoic acid///anthranilic acid gr///Kyselina anthranilova [Czech]///2-Aminophenylacetate///o-Aminobenzoate///o-amino-Benzoic acid///2-amino benzoic acid///Benzoic acid, amino-///Kyselina o-aminobenzoova [Czech]///NSC 144///H-2-Abz-OH///CCRIS 49///BRN 0471803///UNII-0YS975XI6W///AI3-02408///CHEBI:30754///HSDB 1321///RWZYAGGXGHYGMB-UHFFFAOYSA-N///EINECS 204-287-5///SBB007560///NCGC00091175-01///DSSTox_CID_94///Cupric anthranilate///NSC 3937///DSSTox_RID_75363",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.5150612,373179.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.688220977783203, 1398.1671142578125), (52.807044982910156, 1374.5211181640625), (55.93511962890625, 2007.0645751953125), (56.943122863769531, 5576.283203125), (56.965686798095703, 2672.114990234375), (57.943550109863281, 1496.850830078125), (65.039291381835938, 1680.06689453125), (67.054885864257812, 1364.0897216796875), (68.042427062988281, 1472.16796875), (68.345680236816406, 1610.4901123046875), (72.937835693359375, 19418.3203125), (73.938308715820312, 2318.41064453125), (74.464065551757812, 1676.537353515625), (74.953399658203125, 3888.45703125), (77.138565063476562, 1429.8465576171875), (81.071052551269531, 1530.5556640625), (84.960365295410156, 144280.1875), (90.948318481445312, 52912.609375), (91.054595947265625, 2777.86083984375), (91.948677062988281, 9794.48046875), (95.049507141113281, 9911.0693359375), (102.97073364257812, 33327.5703125), (108.95862579345703, 13089.55859375), (110.06038665771484, 8328.373046875), (116.97187042236328, 1970.522705078125), (118.94276428222656, 9710.51171875), (120.044677734375, 19479.76953125), (120.98152923583984, 6853.7314453125), (121.02863311767578, 140006.703125), (122.03199005126953, 3902.310546875), (125.96084594726562, 2050.6982421875), (136.95320129394531, 11687.4326171875), (138.03433227539062, 15474.541015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RZOKQIPOABEQAM-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.63247640384E-3,"RZOKQIPOABEQAM-UHFFFAOYSA-N",111356,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",{"$nulls":5},"CPD-9030",137.047678464,"6-Methylnicotinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",0,1,0,137860,"http://pubchem.ncbi.nlm.nih.gov/compound/137860","metacyc","6-Methylnicotinic acid///3222-47-7///6-Methylpyridine-3-carboxylic acid///6-methyl nicotinic acid///2-Methylpyridine-5-carboxylic acid///RZOKQIPOABEQAM-UHFFFAOYSA-N///2-Methyl-5-pyridinecarboxylic acid///2-Methyl-5-pyridine carboxylic acid///MFCD00006341///SBB006666///3-pyridinecarboxylic acid, 6-methyl-///6-Methylnicotinicacid///PubChem1218///6-methyl nicotinicacid///6-methylnicotinoic acid///ACMC-209hrw///6-methyl-nicotinic acid///AC1L3BJ1///KSC223I4N///SCHEMBL181465///284750_ALDRICH///AC1Q2P25///AC1Q2P26///Jsp005965///CTK1C3446///ZINC391224///5-CARBOXY-2-METHYLPYRIDINE///6-methyl-3-pyridinecarboxylic acid///ACT02455///STR05891///6- methylpyridine-3-carboxylic acid///ANW-27306///BBL001602///CM-204///FC0307///NSC527351///RW1137///STL110021///AKOS000265507///AB00723///AC-2544///CS20324///LS20541///MCULE-5464563726///NSC-527351///PS-3681///RP01107///AJ-21070///AK-29149///AM803692",null,111356,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",{"$nulls":5},"CPD-9030",137.047678464,"6-Methylnicotinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",0,1,0,137860,"http://pubchem.ncbi.nlm.nih.gov/compound/137860","metacyc","6-Methylnicotinic acid///3222-47-7///6-Methylpyridine-3-carboxylic acid///6-methyl nicotinic acid///2-Methylpyridine-5-carboxylic acid///RZOKQIPOABEQAM-UHFFFAOYSA-N///2-Methyl-5-pyridinecarboxylic acid///2-Methyl-5-pyridine carboxylic acid///MFCD00006341///SBB006666///3-pyridinecarboxylic acid, 6-methyl-///6-Methylnicotinicacid///PubChem1218///6-methyl nicotinicacid///6-methylnicotinoic acid///ACMC-209hrw///6-methyl-nicotinic acid///AC1L3BJ1///KSC223I4N///SCHEMBL181465///284750_ALDRICH///AC1Q2P25///AC1Q2P26///Jsp005965///CTK1C3446///ZINC391224///5-CARBOXY-2-METHYLPYRIDINE///6-methyl-3-pyridinecarboxylic acid///ACT02455///STR05891///6- methylpyridine-3-carboxylic acid///ANW-27306///BBL001602///CM-204///FC0307///NSC527351///RW1137///STL110021///AKOS000265507///AB00723///AC-2544///CS20324///LS20541///MCULE-5464563726///NSC-527351///PS-3681///RP01107///AJ-21070///AK-29149///AM803692",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.5150612,373179.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.688220977783203, 1398.1671142578125), (52.807044982910156, 1374.5211181640625), (55.93511962890625, 2007.0645751953125), (56.943122863769531, 5576.283203125), (56.965686798095703, 2672.114990234375), (57.943550109863281, 1496.850830078125), (65.039291381835938, 1680.06689453125), (67.054885864257812, 1364.0897216796875), (68.042427062988281, 1472.16796875), (68.345680236816406, 1610.4901123046875), (72.937835693359375, 19418.3203125), (73.938308715820312, 2318.41064453125), (74.464065551757812, 1676.537353515625), (74.953399658203125, 3888.45703125), (77.138565063476562, 1429.8465576171875), (81.071052551269531, 1530.5556640625), (84.960365295410156, 144280.1875), (90.948318481445312, 52912.609375), (91.054595947265625, 2777.86083984375), (91.948677062988281, 9794.48046875), (95.049507141113281, 9911.0693359375), (102.97073364257812, 33327.5703125), (108.95862579345703, 13089.55859375), (110.06038665771484, 8328.373046875), (116.97187042236328, 1970.522705078125), (118.94276428222656, 9710.51171875), (120.044677734375, 19479.76953125), (120.98152923583984, 6853.7314453125), (121.02863311767578, 140006.703125), (122.03199005126953, 3902.310546875), (125.96084594726562, 2050.6982421875), (136.95320129394531, 11687.4326171875), (138.03433227539062, 15474.541015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PLAZTCDQAHEYBI-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000828445366024,"PLAZTCDQAHEYBI-UHFFFAOYSA-N",94455,"CHEBI:33098","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33098","A mononitrotoluene that is toluene carrying a nitro substituent at position 2.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",null,"C19597","http://www.genome.jp/dbget-bin/www_bget?C19597",null,null,"2-NITROTOLUENE",137.047678464,"2-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",0,1,0,6944,"http://pubchem.ncbi.nlm.nih.gov/compound/6944","chebi///wikidata///metacyc","2-Nitrotoluene///1-Methyl-2-nitrobenzene///O-NITROTOLUENE///88-72-2///o-Nitrotoluol///o-Methylnitrobenzene///Benzene, 1-methyl-2-nitro-///Toluene, o-nitro-///2-Methyl-1-nitrobenzene///2-Nitrotoluol///2-Methylnitrobenzene///Mononitrotoluene///1-methyl-2-nitro-benzene///Nitrotoluene, o-///NITROTOLUENE///Nitrotoluene, o-isomer///alpha-Methylnitrobenzene///NSC 9577///ONT///MLS001055384///CCRIS 1224///CHEBI:33098///HSDB 2189///PLAZTCDQAHEYBI-UHFFFAOYSA-N///EINECS 201-853-3///o-NT///SMR000677946///AI3-16311///DSSTox_CID_5791///DSSTox_RID_77923///DSSTox_GSID_25791///CAS-88-72-2///1321-12-6///57158-05-1///2-nitro toluene///Methylnitrobenzene///o-nitrophenylmethane///o-methyl nitrobenzene///2-methyl-nitrobenzene///o-NITRO TOLUENE///o-Nitrotoluene, liquid///ACMC-1BKHO///TOLUENE,2-NITRO///AC1L1NND///AC1Q5AUO///UNII-6Q9N88YIAY///cid_6944///WLN: WNR B1///6Q9N88YIAY///SCHEMBL26788",null,94455,"CHEBI:33098","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33098","A mononitrotoluene that is toluene carrying a nitro substituent at position 2.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",null,"C19597","http://www.genome.jp/dbget-bin/www_bget?C19597",null,null,"2-NITROTOLUENE",137.047678464,"2-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",0,1,0,6944,"http://pubchem.ncbi.nlm.nih.gov/compound/6944","chebi///wikidata///metacyc","2-Nitrotoluene///1-Methyl-2-nitrobenzene///O-NITROTOLUENE///88-72-2///o-Nitrotoluol///o-Methylnitrobenzene///Benzene, 1-methyl-2-nitro-///Toluene, o-nitro-///2-Methyl-1-nitrobenzene///2-Nitrotoluol///2-Methylnitrobenzene///Mononitrotoluene///1-methyl-2-nitro-benzene///Nitrotoluene, o-///NITROTOLUENE///Nitrotoluene, o-isomer///alpha-Methylnitrobenzene///NSC 9577///ONT///MLS001055384///CCRIS 1224///CHEBI:33098///HSDB 2189///PLAZTCDQAHEYBI-UHFFFAOYSA-N///EINECS 201-853-3///o-NT///SMR000677946///AI3-16311///DSSTox_CID_5791///DSSTox_RID_77923///DSSTox_GSID_25791///CAS-88-72-2///1321-12-6///57158-05-1///2-nitro toluene///Methylnitrobenzene///o-nitrophenylmethane///o-methyl nitrobenzene///2-methyl-nitrobenzene///o-NITRO TOLUENE///o-Nitrotoluene, liquid///ACMC-1BKHO///TOLUENE,2-NITRO///AC1L1NND///AC1Q5AUO///UNII-6Q9N88YIAY///cid_6944///WLN: WNR B1///6Q9N88YIAY///SCHEMBL26788",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.5150612,373179.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.688220977783203, 1398.1671142578125), (52.807044982910156, 1374.5211181640625), (55.93511962890625, 2007.0645751953125), (56.943122863769531, 5576.283203125), (56.965686798095703, 2672.114990234375), (57.943550109863281, 1496.850830078125), (65.039291381835938, 1680.06689453125), (67.054885864257812, 1364.0897216796875), (68.042427062988281, 1472.16796875), (68.345680236816406, 1610.4901123046875), (72.937835693359375, 19418.3203125), (73.938308715820312, 2318.41064453125), (74.464065551757812, 1676.537353515625), (74.953399658203125, 3888.45703125), (77.138565063476562, 1429.8465576171875), (81.071052551269531, 1530.5556640625), (84.960365295410156, 144280.1875), (90.948318481445312, 52912.609375), (91.054595947265625, 2777.86083984375), (91.948677062988281, 9794.48046875), (95.049507141113281, 9911.0693359375), (102.97073364257812, 33327.5703125), (108.95862579345703, 13089.55859375), (110.06038665771484, 8328.373046875), (116.97187042236328, 1970.522705078125), (118.94276428222656, 9710.51171875), (120.044677734375, 19479.76953125), (120.98152923583984, 6853.7314453125), (121.02863311767578, 140006.703125), (122.03199005126953, 3902.310546875), (125.96084594726562, 2050.6982421875), (136.95320129394531, 11687.4326171875), (138.03433227539062, 15474.541015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DCGLLVNYKPKJDK-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00883330819034,"DCGLLVNYKPKJDK-UHFFFAOYSA-N",173706,null,null,"No description","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Untitled","InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N",0,0,0,{"$nulls":5},173706,null,null,"No description","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Untitled","InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N",0,0,0,{"$nulls":5},704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.5150612,373179.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.688220977783203, 1398.1671142578125), (52.807044982910156, 1374.5211181640625), (55.93511962890625, 2007.0645751953125), (56.943122863769531, 5576.283203125), (56.965686798095703, 2672.114990234375), (57.943550109863281, 1496.850830078125), (65.039291381835938, 1680.06689453125), (67.054885864257812, 1364.0897216796875), (68.042427062988281, 1472.16796875), (68.345680236816406, 1610.4901123046875), (72.937835693359375, 19418.3203125), (73.938308715820312, 2318.41064453125), (74.464065551757812, 1676.537353515625), (74.953399658203125, 3888.45703125), (77.138565063476562, 1429.8465576171875), (81.071052551269531, 1530.5556640625), (84.960365295410156, 144280.1875), (90.948318481445312, 52912.609375), (91.054595947265625, 2777.86083984375), (91.948677062988281, 9794.48046875), (95.049507141113281, 9911.0693359375), (102.97073364257812, 33327.5703125), (108.95862579345703, 13089.55859375), (110.06038665771484, 8328.373046875), (116.97187042236328, 1970.522705078125), (118.94276428222656, 9710.51171875), (120.044677734375, 19479.76953125), (120.98152923583984, 6853.7314453125), (121.02863311767578, 140006.703125), (122.03199005126953, 3902.310546875), (125.96084594726562, 2050.6982421875), (136.95320129394531, 11687.4326171875), (138.03433227539062, 15474.541015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XFDUHJPVQKIXHO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.028708852533,"XFDUHJPVQKIXHO-UHFFFAOYSA-N",140109,"CHEBI:42682///CHEBI:30761","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42682///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30761","An aminobenzoic acid carrying an amino group at position 3.","C7H7NO2","HMDB01891","http://www.hmdb.ca/metabolites/HMDB01891",null,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14885",137.047678464,"3-AMINOBENZOIC ACID","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",0,1,0,7419,"http://pubchem.ncbi.nlm.nih.gov/compound/7419","chebi///wikidata///metacyc///hmdb","3-AMINOBENZOIC ACID///99-05-8///m-Aminobenzoic acid///m-Carboxyaniline///3-Carboxyaniline///Benzoic acid, 3-amino-///Benzoic acid, m-amino-///Aniline-3-carboxylic acid///MABA///M-Amonibenzoate///m-Aminobenzoesaeure///3-AminobenzoicAcid///3-Aminobenzoesaeure///M-Amonibenzoic acid///meta-aminobenzoic acid///Aniline-3-carboxylate///3-Amino-Benzoic Acid///UNII-G2X3B3O37U///CHEMBL307782///CHEBI:42682///XFDUHJPVQKIXHO-UHFFFAOYSA-N///EINECS 202-724-4///MFCD00007795///NSC 15012///SBB028148///BRN 0471603///AI3-04707///GAB///SMR000059135///m-amino benzoic acid///3-amino benzoic acid///3-anilinecarboxylic acid///AC1L1OPY///WLN: ZR CVQ///Oprea1_172994///SCHEMBL27648///KSC201Q0P///MLS000069458///MLS001076476///127671_ALDRICH///AC1Q51F5///G2X3B3O37U///06920_FLUKA///HMDB01891///HMS2236H06///HMS3369J18///ZINC388179///ACMC-209794///NSC15012///STR00672",null,140109,"CHEBI:42682///CHEBI:30761","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42682///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30761","An aminobenzoic acid carrying an amino group at position 3.","C7H7NO2","HMDB01891","http://www.hmdb.ca/metabolites/HMDB01891",null,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14885",137.047678464,"3-AMINOBENZOIC ACID","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",0,1,0,7419,"http://pubchem.ncbi.nlm.nih.gov/compound/7419","chebi///wikidata///metacyc///hmdb","3-AMINOBENZOIC ACID///99-05-8///m-Aminobenzoic acid///m-Carboxyaniline///3-Carboxyaniline///Benzoic acid, 3-amino-///Benzoic acid, m-amino-///Aniline-3-carboxylic acid///MABA///M-Amonibenzoate///m-Aminobenzoesaeure///3-AminobenzoicAcid///3-Aminobenzoesaeure///M-Amonibenzoic acid///meta-aminobenzoic acid///Aniline-3-carboxylate///3-Amino-Benzoic Acid///UNII-G2X3B3O37U///CHEMBL307782///CHEBI:42682///XFDUHJPVQKIXHO-UHFFFAOYSA-N///EINECS 202-724-4///MFCD00007795///NSC 15012///SBB028148///BRN 0471603///AI3-04707///GAB///SMR000059135///m-amino benzoic acid///3-amino benzoic acid///3-anilinecarboxylic acid///AC1L1OPY///WLN: ZR CVQ///Oprea1_172994///SCHEMBL27648///KSC201Q0P///MLS000069458///MLS001076476///127671_ALDRICH///AC1Q51F5///G2X3B3O37U///06920_FLUKA///HMDB01891///HMS2236H06///HMS3369J18///ZINC388179///ACMC-209794///NSC15012///STR00672",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.5150612,373179.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.688220977783203, 1398.1671142578125), (52.807044982910156, 1374.5211181640625), (55.93511962890625, 2007.0645751953125), (56.943122863769531, 5576.283203125), (56.965686798095703, 2672.114990234375), (57.943550109863281, 1496.850830078125), (65.039291381835938, 1680.06689453125), (67.054885864257812, 1364.0897216796875), (68.042427062988281, 1472.16796875), (68.345680236816406, 1610.4901123046875), (72.937835693359375, 19418.3203125), (73.938308715820312, 2318.41064453125), (74.464065551757812, 1676.537353515625), (74.953399658203125, 3888.45703125), (77.138565063476562, 1429.8465576171875), (81.071052551269531, 1530.5556640625), (84.960365295410156, 144280.1875), (90.948318481445312, 52912.609375), (91.054595947265625, 2777.86083984375), (91.948677062988281, 9794.48046875), (95.049507141113281, 9911.0693359375), (102.97073364257812, 33327.5703125), (108.95862579345703, 13089.55859375), (110.06038665771484, 8328.373046875), (116.97187042236328, 1970.522705078125), (118.94276428222656, 9710.51171875), (120.044677734375, 19479.76953125), (120.98152923583984, 6853.7314453125), (121.02863311767578, 140006.703125), (122.03199005126953, 3902.310546875), (125.96084594726562, 2050.6982421875), (136.95320129394531, 11687.4326171875), (138.03433227539062, 15474.541015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PWXJULSLLONQHY-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00358130242242,"PWXJULSLLONQHY-UHFFFAOYSA-N",97441,"CHEBI:52496","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52496",null,"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Phenylcarbamic acid","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",0,1,0,10392,"http://pubchem.ncbi.nlm.nih.gov/compound/10392","chebi","Phenylcarbamic acid///Carbanilic acid///Carbanilsaeure///Phenylcarbamidsaeure///n-carboxyaniline///N-Phenylformohydroxamic acid///N-Hydroxy-N-phenylformamide///CCRIS 5135///Formamide, N-hydroxy-N-phenyl-///501-82-6///FORMOHYDROXAMIC ACID, N-PHENYL-///BRN 2081248///phenyl-carbamic acid///Carbamic acid, phenyl-///Carbamic acid,N-phenyl-///AC1L1V3N///AC1Q5WW9///SCHEMBL7634///N-PHENYLCARBAMIC ACID///UNII-M19U56546G///CHEBI:52496///CTK4J2222///PWXJULSLLONQHY-UHFFFAOYSA-N///AR-1K6583///M19U56546G///LS-69721///OR256673///OR274355///0-15-00-00008 (Beilstein Handbook Reference)",null,97441,"CHEBI:52496","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52496",null,"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Phenylcarbamic acid","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",0,1,0,10392,"http://pubchem.ncbi.nlm.nih.gov/compound/10392","chebi","Phenylcarbamic acid///Carbanilic acid///Carbanilsaeure///Phenylcarbamidsaeure///n-carboxyaniline///N-Phenylformohydroxamic acid///N-Hydroxy-N-phenylformamide///CCRIS 5135///Formamide, N-hydroxy-N-phenyl-///501-82-6///FORMOHYDROXAMIC ACID, N-PHENYL-///BRN 2081248///phenyl-carbamic acid///Carbamic acid, phenyl-///Carbamic acid,N-phenyl-///AC1L1V3N///AC1Q5WW9///SCHEMBL7634///N-PHENYLCARBAMIC ACID///UNII-M19U56546G///CHEBI:52496///CTK4J2222///PWXJULSLLONQHY-UHFFFAOYSA-N///AR-1K6583///M19U56546G///LS-69721///OR256673///OR274355///0-15-00-00008 (Beilstein Handbook Reference)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.5150612,373179.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.688220977783203, 1398.1671142578125), (52.807044982910156, 1374.5211181640625), (55.93511962890625, 2007.0645751953125), (56.943122863769531, 5576.283203125), (56.965686798095703, 2672.114990234375), (57.943550109863281, 1496.850830078125), (65.039291381835938, 1680.06689453125), (67.054885864257812, 1364.0897216796875), (68.042427062988281, 1472.16796875), (68.345680236816406, 1610.4901123046875), (72.937835693359375, 19418.3203125), (73.938308715820312, 2318.41064453125), (74.464065551757812, 1676.537353515625), (74.953399658203125, 3888.45703125), (77.138565063476562, 1429.8465576171875), (81.071052551269531, 1530.5556640625), (84.960365295410156, 144280.1875), (90.948318481445312, 52912.609375), (91.054595947265625, 2777.86083984375), (91.948677062988281, 9794.48046875), (95.049507141113281, 9911.0693359375), (102.97073364257812, 33327.5703125), (108.95862579345703, 13089.55859375), (110.06038665771484, 8328.373046875), (116.97187042236328, 1970.522705078125), (118.94276428222656, 9710.51171875), (120.044677734375, 19479.76953125), (120.98152923583984, 6853.7314453125), (121.02863311767578, 140006.703125), (122.03199005126953, 3902.310546875), (125.96084594726562, 2050.6982421875), (136.95320129394531, 11687.4326171875), (138.03433227539062, 15474.541015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BPSNETAIJADFTO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00357002771291,"BPSNETAIJADFTO-UHFFFAOYSA-N",11062,{"$nulls":3},"C7H7NO2","HMDB60722","http://www.hmdb.ca/metabolites/HMDB60722",null,"InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"2-(pyridin-2-yl)acetic acid","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",0,1,0,85318,"http://pubchem.ncbi.nlm.nih.gov/compound/85318","hmdb","2-(pyridin-2-yl)acetic acid///13115-43-0///2-Pyridineacetic acid///2-PYRIDYLACETIC ACID///BPSNETAIJADFTO-UHFFFAOYSA-N///2-pyridyl-acetic acid///pyridine-2-acetic acid///pyridin-2-ylacetic acid///(2-pyridyl)-acetic acid///pyridin-2-yl-acetic acid///2-Pyridinylacetic acid #///2-PYRIDYLACETICACID///pyridine-2-yl-acetic acid///(pyridin-2-yl)acetic acid///2-pyridin-2-ylacetic acid///AC1Q5VK9///2-(2-pyridinyl)acetic acid///SCHEMBL21298///AC1Q752C///2-(pyridin-2-yl)-acetic acid///CHEMBL1801660///UNII-13Z7401TV3///ZINC156530///AC1L3989///ANW-52566///AR-1E5287///AKOS000200429///13Z7401TV3///MCULE-6540788884///QC-1763///RP01106///TRA0035732///AJ-13833///AK-89545///BC653678///HE030327///HE274649///SC-20933///AB0039873///DB-050624///KB-175297///TX-016523///AM20050758///ST24027662///Y7391///A23992///W-205336///F1967-3208///2-(2-Pyridyl)acetic acid;Pyridine-2-acetic acid;2-Pyridylacetic acid",null,11062,{"$nulls":3},"C7H7NO2","HMDB60722","http://www.hmdb.ca/metabolites/HMDB60722",null,"InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"2-(pyridin-2-yl)acetic acid","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",0,1,0,85318,"http://pubchem.ncbi.nlm.nih.gov/compound/85318","hmdb","2-(pyridin-2-yl)acetic acid///13115-43-0///2-Pyridineacetic acid///2-PYRIDYLACETIC ACID///BPSNETAIJADFTO-UHFFFAOYSA-N///2-pyridyl-acetic acid///pyridine-2-acetic acid///pyridin-2-ylacetic acid///(2-pyridyl)-acetic acid///pyridin-2-yl-acetic acid///2-Pyridinylacetic acid #///2-PYRIDYLACETICACID///pyridine-2-yl-acetic acid///(pyridin-2-yl)acetic acid///2-pyridin-2-ylacetic acid///AC1Q5VK9///2-(2-pyridinyl)acetic acid///SCHEMBL21298///AC1Q752C///2-(pyridin-2-yl)-acetic acid///CHEMBL1801660///UNII-13Z7401TV3///ZINC156530///AC1L3989///ANW-52566///AR-1E5287///AKOS000200429///13Z7401TV3///MCULE-6540788884///QC-1763///RP01106///TRA0035732///AJ-13833///AK-89545///BC653678///HE030327///HE274649///SC-20933///AB0039873///DB-050624///KB-175297///TX-016523///AM20050758///ST24027662///Y7391///A23992///W-205336///F1967-3208///2-(2-Pyridyl)acetic acid;Pyridine-2-acetic acid;2-Pyridylacetic acid",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.5150612,373179.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.688220977783203, 1398.1671142578125), (52.807044982910156, 1374.5211181640625), (55.93511962890625, 2007.0645751953125), (56.943122863769531, 5576.283203125), (56.965686798095703, 2672.114990234375), (57.943550109863281, 1496.850830078125), (65.039291381835938, 1680.06689453125), (67.054885864257812, 1364.0897216796875), (68.042427062988281, 1472.16796875), (68.345680236816406, 1610.4901123046875), (72.937835693359375, 19418.3203125), (73.938308715820312, 2318.41064453125), (74.464065551757812, 1676.537353515625), (74.953399658203125, 3888.45703125), (77.138565063476562, 1429.8465576171875), (81.071052551269531, 1530.5556640625), (84.960365295410156, 144280.1875), (90.948318481445312, 52912.609375), (91.054595947265625, 2777.86083984375), (91.948677062988281, 9794.48046875), (95.049507141113281, 9911.0693359375), (102.97073364257812, 33327.5703125), (108.95862579345703, 13089.55859375), (110.06038665771484, 8328.373046875), (116.97187042236328, 1970.522705078125), (118.94276428222656, 9710.51171875), (120.044677734375, 19479.76953125), (120.98152923583984, 6853.7314453125), (121.02863311767578, 140006.703125), (122.03199005126953, 3902.310546875), (125.96084594726562, 2050.6982421875), (136.95320129394531, 11687.4326171875), (138.03433227539062, 15474.541015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GFCNBJDXQMZOOC-AATRIKPKSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00372936596588,"GFCNBJDXQMZOOC-AATRIKPKSA-N",34429,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",{"$nulls":5},"SALICYLALDOXIME",137.047678464,"Salicylaldoxime","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H","GFCNBJDXQMZOOC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",0,1,0,5359280,"http://pubchem.ncbi.nlm.nih.gov/compound/5359280","wikidata///metacyc","Salicylaldoxime///Saldox///Salicylaldehydoxime///o-Hydroxybenzaldoxime///2-Hydroxybenzaldoxime///2-Hydroxybenzaldehyde oxime///Benzaldehyde, 2-hydroxy-, oxime///o-Hydroxybenzaldehyde oxime///Salicylaldehyde oxime///(2-Hydroxyphenylmethylene)azanol///NSC 5057///UNII-2QTV2A0T5Q///2QTV2A0T5Q///SALICYLALDEHYDE, OXIME///2-[(hydroxyimino)methyl]phenol///94-67-7///EINECS 202-353-8///BRN 1859881///AI3-10566///2-((hydroxyimino)methyl)phenol///ORIHZIZPTZTNCU-UHFFFAOYSA-N///ORIHZIZPTZTNCU-VMPITWQZSA-N///AC1NSDY3///84172_ALDRICH///SCHEMBL133728///SCHEMBL135614///ARONIS013932///SCHEMBL2596948///84172_FLUKA///(1Z)-2-hydroxybenzaldehyde oxime///MFCD00002120///SBB080181///2-[(1E)-(hydroxyimino)methyl]phenol///AKOS000119903///ZINC100199383///LS-144131///ST45050637///X6796///C-4384///1-08-00-00520 (Beilstein Handbook Reference)///T5666487///(6E)-6-[(hydroxyamino)methylidene]cyclohexa-2,4-dien-1-one",null,34429,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",{"$nulls":5},"SALICYLALDOXIME",137.047678464,"Salicylaldoxime","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H","GFCNBJDXQMZOOC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",0,1,0,5359280,"http://pubchem.ncbi.nlm.nih.gov/compound/5359280","wikidata///metacyc","Salicylaldoxime///Saldox///Salicylaldehydoxime///o-Hydroxybenzaldoxime///2-Hydroxybenzaldoxime///2-Hydroxybenzaldehyde oxime///Benzaldehyde, 2-hydroxy-, oxime///o-Hydroxybenzaldehyde oxime///Salicylaldehyde oxime///(2-Hydroxyphenylmethylene)azanol///NSC 5057///UNII-2QTV2A0T5Q///2QTV2A0T5Q///SALICYLALDEHYDE, OXIME///2-[(hydroxyimino)methyl]phenol///94-67-7///EINECS 202-353-8///BRN 1859881///AI3-10566///2-((hydroxyimino)methyl)phenol///ORIHZIZPTZTNCU-UHFFFAOYSA-N///ORIHZIZPTZTNCU-VMPITWQZSA-N///AC1NSDY3///84172_ALDRICH///SCHEMBL133728///SCHEMBL135614///ARONIS013932///SCHEMBL2596948///84172_FLUKA///(1Z)-2-hydroxybenzaldehyde oxime///MFCD00002120///SBB080181///2-[(1E)-(hydroxyimino)methyl]phenol///AKOS000119903///ZINC100199383///LS-144131///ST45050637///X6796///C-4384///1-08-00-00520 (Beilstein Handbook Reference)///T5666487///(6E)-6-[(hydroxyamino)methylidene]cyclohexa-2,4-dien-1-one",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.5150612,373179.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.688220977783203, 1398.1671142578125), (52.807044982910156, 1374.5211181640625), (55.93511962890625, 2007.0645751953125), (56.943122863769531, 5576.283203125), (56.965686798095703, 2672.114990234375), (57.943550109863281, 1496.850830078125), (65.039291381835938, 1680.06689453125), (67.054885864257812, 1364.0897216796875), (68.042427062988281, 1472.16796875), (68.345680236816406, 1610.4901123046875), (72.937835693359375, 19418.3203125), (73.938308715820312, 2318.41064453125), (74.464065551757812, 1676.537353515625), (74.953399658203125, 3888.45703125), (77.138565063476562, 1429.8465576171875), (81.071052551269531, 1530.5556640625), (84.960365295410156, 144280.1875), (90.948318481445312, 52912.609375), (91.054595947265625, 2777.86083984375), (91.948677062988281, 9794.48046875), (95.049507141113281, 9911.0693359375), (102.97073364257812, 33327.5703125), (108.95862579345703, 13089.55859375), (110.06038665771484, 8328.373046875), (116.97187042236328, 1970.522705078125), (118.94276428222656, 9710.51171875), (120.044677734375, 19479.76953125), (120.98152923583984, 6853.7314453125), (121.02863311767578, 140006.703125), (122.03199005126953, 3902.310546875), (125.96084594726562, 2050.6982421875), (136.95320129394531, 11687.4326171875), (138.03433227539062, 15474.541015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BHLZAJPXLXRFAO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0302980901388,"BHLZAJPXLXRFAO-UHFFFAOYSA-N",9002,"CHEBI:20550","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:20550","A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen para- to the hydroxy group is substituted by an amino group.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"5-Aminosalicylaldehyde","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",0,1,0,9543212,"http://pubchem.ncbi.nlm.nih.gov/compound/9543212","chebi","5-Aminosalicylaldehyde///5-Amino-2-hydroxybenzaldehyde///Benzaldehyde, 5-amino-2-hydroxy-///5-AMINO SALICYLALDEHYDE///58186-71-3///2-Hydroxy-5-aminobenzaldehyde///SCHEMBL6380412///CHEBI:20550///CTK1F0323///BHLZAJPXLXRFAO-UHFFFAOYSA-N///SBB065213///ZINC38788649///AKOS006342430///MB01352///OR288998///BB 0262665///I01-7307",null,9002,"CHEBI:20550","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:20550","A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen para- to the hydroxy group is substituted by an amino group.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"5-Aminosalicylaldehyde","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",0,1,0,9543212,"http://pubchem.ncbi.nlm.nih.gov/compound/9543212","chebi","5-Aminosalicylaldehyde///5-Amino-2-hydroxybenzaldehyde///Benzaldehyde, 5-amino-2-hydroxy-///5-AMINO SALICYLALDEHYDE///58186-71-3///2-Hydroxy-5-aminobenzaldehyde///SCHEMBL6380412///CHEBI:20550///CTK1F0323///BHLZAJPXLXRFAO-UHFFFAOYSA-N///SBB065213///ZINC38788649///AKOS006342430///MB01352///OR288998///BB 0262665///I01-7307",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.5150612,373179.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.688220977783203, 1398.1671142578125), (52.807044982910156, 1374.5211181640625), (55.93511962890625, 2007.0645751953125), (56.943122863769531, 5576.283203125), (56.965686798095703, 2672.114990234375), (57.943550109863281, 1496.850830078125), (65.039291381835938, 1680.06689453125), (67.054885864257812, 1364.0897216796875), (68.042427062988281, 1472.16796875), (68.345680236816406, 1610.4901123046875), (72.937835693359375, 19418.3203125), (73.938308715820312, 2318.41064453125), (74.464065551757812, 1676.537353515625), (74.953399658203125, 3888.45703125), (77.138565063476562, 1429.8465576171875), (81.071052551269531, 1530.5556640625), (84.960365295410156, 144280.1875), (90.948318481445312, 52912.609375), (91.054595947265625, 2777.86083984375), (91.948677062988281, 9794.48046875), (95.049507141113281, 9911.0693359375), (102.97073364257812, 33327.5703125), (108.95862579345703, 13089.55859375), (110.06038665771484, 8328.373046875), (116.97187042236328, 1970.522705078125), (118.94276428222656, 9710.51171875), (120.044677734375, 19479.76953125), (120.98152923583984, 6853.7314453125), (121.02863311767578, 140006.703125), (122.03199005126953, 3902.310546875), (125.96084594726562, 2050.6982421875), (136.95320129394531, 11687.4326171875), (138.03433227539062, 15474.541015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HWMYXZFRJDEBKC-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00367836292791,"HWMYXZFRJDEBKC-UHFFFAOYSA-N",45313,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",{"$nulls":5},"CPD-9149",137.047678464,"5-Methylpicolinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",0,1,0,199575,"http://pubchem.ncbi.nlm.nih.gov/compound/199575","metacyc","5-Methylpicolinic acid///5-Methylpyridine-2-carboxylic acid///4434-13-3///5-Methyl-2-pyridinecarboxylic acid///Picolinic acid, 5-methyl-///5-Methylpyridine-2-carboxylicacid///SBB052876///2-Pyridinecarboxylic acid, 5-methyl-///BRN 0112043///5-methylpicolic acid///PubChem22648///ACMC-1AO0V///AC1L57NP///5-METHYLPICOLINICACID///SCHEMBL82620///CTK1D5971///HWMYXZFRJDEBKC-UHFFFAOYSA-N///ACT03808///ZINC2383150///5-methyl-pyridine-2-carboxylic acid///2-Pyridinecarboxylicacid, 5-methyl-///ANW-30092///MFCD01704358///AKOS012258416///AB09798///CG-0700///CM-1305///CS10458///MCULE-3552865301///RP01111///AC-14309///AJ-34942///AK-27814///BC207540///BR-27814///HE030322///KB-43823///SC-28824///SY013189///AB0003725///DB-013296///LS-109683///ST2412107///TR-017071///4CH-006680///AM20070237///FT-0647493///W6322///2-Pyridinecarboxylic acid, 5-methyl- (9CI)///M67425///S-3995///5-22-02-00333 (Beilstein Handbook Reference)///I02-0937",null,45313,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",{"$nulls":5},"CPD-9149",137.047678464,"5-Methylpicolinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",0,1,0,199575,"http://pubchem.ncbi.nlm.nih.gov/compound/199575","metacyc","5-Methylpicolinic acid///5-Methylpyridine-2-carboxylic acid///4434-13-3///5-Methyl-2-pyridinecarboxylic acid///Picolinic acid, 5-methyl-///5-Methylpyridine-2-carboxylicacid///SBB052876///2-Pyridinecarboxylic acid, 5-methyl-///BRN 0112043///5-methylpicolic acid///PubChem22648///ACMC-1AO0V///AC1L57NP///5-METHYLPICOLINICACID///SCHEMBL82620///CTK1D5971///HWMYXZFRJDEBKC-UHFFFAOYSA-N///ACT03808///ZINC2383150///5-methyl-pyridine-2-carboxylic acid///2-Pyridinecarboxylicacid, 5-methyl-///ANW-30092///MFCD01704358///AKOS012258416///AB09798///CG-0700///CM-1305///CS10458///MCULE-3552865301///RP01111///AC-14309///AJ-34942///AK-27814///BC207540///BR-27814///HE030322///KB-43823///SC-28824///SY013189///AB0003725///DB-013296///LS-109683///ST2412107///TR-017071///4CH-006680///AM20070237///FT-0647493///W6322///2-Pyridinecarboxylic acid, 5-methyl- (9CI)///M67425///S-3995///5-22-02-00333 (Beilstein Handbook Reference)///I02-0937",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.5150612,373179.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.688220977783203, 1398.1671142578125), (52.807044982910156, 1374.5211181640625), (55.93511962890625, 2007.0645751953125), (56.943122863769531, 5576.283203125), (56.965686798095703, 2672.114990234375), (57.943550109863281, 1496.850830078125), (65.039291381835938, 1680.06689453125), (67.054885864257812, 1364.0897216796875), (68.042427062988281, 1472.16796875), (68.345680236816406, 1610.4901123046875), (72.937835693359375, 19418.3203125), (73.938308715820312, 2318.41064453125), (74.464065551757812, 1676.537353515625), (74.953399658203125, 3888.45703125), (77.138565063476562, 1429.8465576171875), (81.071052551269531, 1530.5556640625), (84.960365295410156, 144280.1875), (90.948318481445312, 52912.609375), (91.054595947265625, 2777.86083984375), (91.948677062988281, 9794.48046875), (95.049507141113281, 9911.0693359375), (102.97073364257812, 33327.5703125), (108.95862579345703, 13089.55859375), (110.06038665771484, 8328.373046875), (116.97187042236328, 1970.522705078125), (118.94276428222656, 9710.51171875), (120.044677734375, 19479.76953125), (120.98152923583984, 6853.7314453125), (121.02863311767578, 140006.703125), (122.03199005126953, 3902.310546875), (125.96084594726562, 2050.6982421875), (136.95320129394531, 11687.4326171875), (138.03433227539062, 15474.541015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QXSAKPUBHTZHKW-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0305806501543,"QXSAKPUBHTZHKW-UHFFFAOYSA-N",104153,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",{"$nulls":5},"CPD-17684",137.047678464,"4-Hydroxybenzamide","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",0,1,0,65052,"http://pubchem.ncbi.nlm.nih.gov/compound/65052","metacyc","4-Hydroxybenzamide///619-57-8///p-Hydroxybenzamide///Benzamide, 4-hydroxy-///4-Hydroxy-benzamide///CHEMBL123617///QXSAKPUBHTZHKW-UHFFFAOYSA-N///4-hydroxy benzamide///SBB058350///4-Hydroxybenzamide (p-Hydroxybenzamide)///41911-58-4///1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-HYDROXYPHENYL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE///4-oxidanylbenzamide///ZINC00157088///ACMC-1APVC///para-hydroxybenzoic amide///p-Hydroxyphenyl acetamide///AC1Q4ZDX///para-hydroxy benzoic amide///AC1L22HG///UNII-9OU5YD093J///Oprea1_692786///SCHEMBL162830///270253_ALDRICH///9OU5YD093J///SCHEMBL10792133///CTK2F7050///ZINC157088///EINECS 210-602-7///4-HYDROXY-BENZOIC ACID,AMIDE///ANW-34012///BDBM50106201///MFCD00007997///NSC524134///AKOS000121433///MCULE-2259075244///NSC 524134///NSC-524134///AJ-14878///AK-64212///AK151255///AN-46664///BC219028///KB-86414///OR000776///OR269360///ZB006549///AB1004383///AI3-15540///DB-054032",null,104153,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",{"$nulls":5},"CPD-17684",137.047678464,"4-Hydroxybenzamide","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",0,1,0,65052,"http://pubchem.ncbi.nlm.nih.gov/compound/65052","metacyc","4-Hydroxybenzamide///619-57-8///p-Hydroxybenzamide///Benzamide, 4-hydroxy-///4-Hydroxy-benzamide///CHEMBL123617///QXSAKPUBHTZHKW-UHFFFAOYSA-N///4-hydroxy benzamide///SBB058350///4-Hydroxybenzamide (p-Hydroxybenzamide)///41911-58-4///1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-HYDROXYPHENYL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE///4-oxidanylbenzamide///ZINC00157088///ACMC-1APVC///para-hydroxybenzoic amide///p-Hydroxyphenyl acetamide///AC1Q4ZDX///para-hydroxy benzoic amide///AC1L22HG///UNII-9OU5YD093J///Oprea1_692786///SCHEMBL162830///270253_ALDRICH///9OU5YD093J///SCHEMBL10792133///CTK2F7050///ZINC157088///EINECS 210-602-7///4-HYDROXY-BENZOIC ACID,AMIDE///ANW-34012///BDBM50106201///MFCD00007997///NSC524134///AKOS000121433///MCULE-2259075244///NSC 524134///NSC-524134///AJ-14878///AK-64212///AK151255///AN-46664///BC219028///KB-86414///OR000776///OR269360///ZB006549///AB1004383///AI3-15540///DB-054032",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.5150612,373179.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.688220977783203, 1398.1671142578125), (52.807044982910156, 1374.5211181640625), (55.93511962890625, 2007.0645751953125), (56.943122863769531, 5576.283203125), (56.965686798095703, 2672.114990234375), (57.943550109863281, 1496.850830078125), (65.039291381835938, 1680.06689453125), (67.054885864257812, 1364.0897216796875), (68.042427062988281, 1472.16796875), (68.345680236816406, 1610.4901123046875), (72.937835693359375, 19418.3203125), (73.938308715820312, 2318.41064453125), (74.464065551757812, 1676.537353515625), (74.953399658203125, 3888.45703125), (77.138565063476562, 1429.8465576171875), (81.071052551269531, 1530.5556640625), (84.960365295410156, 144280.1875), (90.948318481445312, 52912.609375), (91.054595947265625, 2777.86083984375), (91.948677062988281, 9794.48046875), (95.049507141113281, 9911.0693359375), (102.97073364257812, 33327.5703125), (108.95862579345703, 13089.55859375), (110.06038665771484, 8328.373046875), (116.97187042236328, 1970.522705078125), (118.94276428222656, 9710.51171875), (120.044677734375, 19479.76953125), (120.98152923583984, 6853.7314453125), (121.02863311767578, 140006.703125), (122.03199005126953, 3902.310546875), (125.96084594726562, 2050.6982421875), (136.95320129394531, 11687.4326171875), (138.03433227539062, 15474.541015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LMGGPKYAWHDOLR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.030296670636,"LMGGPKYAWHDOLR-UHFFFAOYSA-N",68885,"CHEBI:78237","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78237","A hydroxybenzaldehyde that is 4-hydroxybenzaldehyde bearing an additional amino substituent at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N",{"$nulls":5},"CPD-7367",137.047678464,"3-amino-4-hydroxybenzaldehyde","InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N",0,1,0,11521082,"http://pubchem.ncbi.nlm.nih.gov/compound/11521082","chebi///metacyc","3-amino-4-hydroxybenzaldehyde///163036-58-6///SCHEMBL79952///CHEBI:78237///ZINC36225078///AKOS006339713///MB13575///AK342729///OR038409",null,68885,"CHEBI:78237","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78237","A hydroxybenzaldehyde that is 4-hydroxybenzaldehyde bearing an additional amino substituent at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N",{"$nulls":5},"CPD-7367",137.047678464,"3-amino-4-hydroxybenzaldehyde","InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N",0,1,0,11521082,"http://pubchem.ncbi.nlm.nih.gov/compound/11521082","chebi///metacyc","3-amino-4-hydroxybenzaldehyde///163036-58-6///SCHEMBL79952///CHEBI:78237///ZINC36225078///AKOS006339713///MB13575///AK342729///OR038409",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.5150612,373179.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.688220977783203, 1398.1671142578125), (52.807044982910156, 1374.5211181640625), (55.93511962890625, 2007.0645751953125), (56.943122863769531, 5576.283203125), (56.965686798095703, 2672.114990234375), (57.943550109863281, 1496.850830078125), (65.039291381835938, 1680.06689453125), (67.054885864257812, 1364.0897216796875), (68.042427062988281, 1472.16796875), (68.345680236816406, 1610.4901123046875), (72.937835693359375, 19418.3203125), (73.938308715820312, 2318.41064453125), (74.464065551757812, 1676.537353515625), (74.953399658203125, 3888.45703125), (77.138565063476562, 1429.8465576171875), (81.071052551269531, 1530.5556640625), (84.960365295410156, 144280.1875), (90.948318481445312, 52912.609375), (91.054595947265625, 2777.86083984375), (91.948677062988281, 9794.48046875), (95.049507141113281, 9911.0693359375), (102.97073364257812, 33327.5703125), (108.95862579345703, 13089.55859375), (110.06038665771484, 8328.373046875), (116.97187042236328, 1970.522705078125), (118.94276428222656, 9710.51171875), (120.044677734375, 19479.76953125), (120.98152923583984, 6853.7314453125), (121.02863311767578, 140006.703125), (122.03199005126953, 3902.310546875), (125.96084594726562, 2050.6982421875), (136.95320129394531, 11687.4326171875), (138.03433227539062, 15474.541015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GDACOBAFWPGBOL-OWOJBTEDSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.62880521438E-3,"GDACOBAFWPGBOL-OWOJBTEDSA-N",171162,null,null,"No description","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+","GDACOBAFWPGBOL-OWOJBTEDSA-N",{"$nulls":6},137.047678464,"Untitled","InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)","GDACOBAFWPGBOL-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+","GDACOBAFWPGBOL-OWOJBTEDSA-N",0,0,0,{"$nulls":5},171162,null,null,"No description","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+","GDACOBAFWPGBOL-OWOJBTEDSA-N",{"$nulls":6},137.047678464,"Untitled","InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)","GDACOBAFWPGBOL-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+","GDACOBAFWPGBOL-OWOJBTEDSA-N",0,0,0,{"$nulls":5},704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.5150612,373179.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.688220977783203, 1398.1671142578125), (52.807044982910156, 1374.5211181640625), (55.93511962890625, 2007.0645751953125), (56.943122863769531, 5576.283203125), (56.965686798095703, 2672.114990234375), (57.943550109863281, 1496.850830078125), (65.039291381835938, 1680.06689453125), (67.054885864257812, 1364.0897216796875), (68.042427062988281, 1472.16796875), (68.345680236816406, 1610.4901123046875), (72.937835693359375, 19418.3203125), (73.938308715820312, 2318.41064453125), (74.464065551757812, 1676.537353515625), (74.953399658203125, 3888.45703125), (77.138565063476562, 1429.8465576171875), (81.071052551269531, 1530.5556640625), (84.960365295410156, 144280.1875), (90.948318481445312, 52912.609375), (91.054595947265625, 2777.86083984375), (91.948677062988281, 9794.48046875), (95.049507141113281, 9911.0693359375), (102.97073364257812, 33327.5703125), (108.95862579345703, 13089.55859375), (110.06038665771484, 8328.373046875), (116.97187042236328, 1970.522705078125), (118.94276428222656, 9710.51171875), (120.044677734375, 19479.76953125), (120.98152923583984, 6853.7314453125), (121.02863311767578, 140006.703125), (122.03199005126953, 3902.310546875), (125.96084594726562, 2050.6982421875), (136.95320129394531, 11687.4326171875), (138.03433227539062, 15474.541015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QZYHIOPPLUPUJF-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00084838615361,"QZYHIOPPLUPUJF-UHFFFAOYSA-N",104829,"CHEBI:39931","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39931","A mononitrotoluene carrying a nitro group at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",null,"C19486","http://www.genome.jp/dbget-bin/www_bget?C19486",null,null,"3-NITROTOLUENE",137.047678464,"3-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",0,1,0,7422,"http://pubchem.ncbi.nlm.nih.gov/compound/7422","chebi///metacyc","3-Nitrotoluene///1-Methyl-3-nitrobenzene///m-Nitrotoluene///99-08-1///3-Nitrotoluol///Benzene, 1-methyl-3-nitro-///Toluene, m-nitro-///m-Methylnitrobenzene///3-Methylnitrobenzene///m-Nitrotoluol///meta-Nitrotoluol///1-methyl-3-nitro-benzene///Nitrotoluene, m-///Nitrotoluene, m-isomer///CCRIS 2312///CHEMBL114059///CHEBI:39931///HSDB 2937///QZYHIOPPLUPUJF-UHFFFAOYSA-N///NSC 9578///EINECS 202-728-6///DSSTox_CID_1831///DSSTox_RID_76354///DSSTox_GSID_21831///CAS-99-08-1///3NT///m-nitro toluene///AC1Q5ATZ///3-Methyl-1-nitrobenzene///AC1L1OQ7///NSC 9578 (Related)///WLN: WNR C1///SCHEMBL92055///N27314_ALDRICH///MLS001055494///UNII-29A9W826KQ///442394_SUPELCO///45986_RIEDEL///m-Nitrotoluene, liquid or solid///SCHEMBL10731554///45986_FLUKA///74070_FLUKA///CTK3J2824///NSC9578///29A9W826KQ///HMS3039H14///LTBB002341///ACMC-209796///NSC-9578///ZINC1700066",null,104829,"CHEBI:39931","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39931","A mononitrotoluene carrying a nitro group at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",null,"C19486","http://www.genome.jp/dbget-bin/www_bget?C19486",null,null,"3-NITROTOLUENE",137.047678464,"3-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",0,1,0,7422,"http://pubchem.ncbi.nlm.nih.gov/compound/7422","chebi///metacyc","3-Nitrotoluene///1-Methyl-3-nitrobenzene///m-Nitrotoluene///99-08-1///3-Nitrotoluol///Benzene, 1-methyl-3-nitro-///Toluene, m-nitro-///m-Methylnitrobenzene///3-Methylnitrobenzene///m-Nitrotoluol///meta-Nitrotoluol///1-methyl-3-nitro-benzene///Nitrotoluene, m-///Nitrotoluene, m-isomer///CCRIS 2312///CHEMBL114059///CHEBI:39931///HSDB 2937///QZYHIOPPLUPUJF-UHFFFAOYSA-N///NSC 9578///EINECS 202-728-6///DSSTox_CID_1831///DSSTox_RID_76354///DSSTox_GSID_21831///CAS-99-08-1///3NT///m-nitro toluene///AC1Q5ATZ///3-Methyl-1-nitrobenzene///AC1L1OQ7///NSC 9578 (Related)///WLN: WNR C1///SCHEMBL92055///N27314_ALDRICH///MLS001055494///UNII-29A9W826KQ///442394_SUPELCO///45986_RIEDEL///m-Nitrotoluene, liquid or solid///SCHEMBL10731554///45986_FLUKA///74070_FLUKA///CTK3J2824///NSC9578///29A9W826KQ///HMS3039H14///LTBB002341///ACMC-209796///NSC-9578///ZINC1700066",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.5150612,373179.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.688220977783203, 1398.1671142578125), (52.807044982910156, 1374.5211181640625), (55.93511962890625, 2007.0645751953125), (56.943122863769531, 5576.283203125), (56.965686798095703, 2672.114990234375), (57.943550109863281, 1496.850830078125), (65.039291381835938, 1680.06689453125), (67.054885864257812, 1364.0897216796875), (68.042427062988281, 1472.16796875), (68.345680236816406, 1610.4901123046875), (72.937835693359375, 19418.3203125), (73.938308715820312, 2318.41064453125), (74.464065551757812, 1676.537353515625), (74.953399658203125, 3888.45703125), (77.138565063476562, 1429.8465576171875), (81.071052551269531, 1530.5556640625), (84.960365295410156, 144280.1875), (90.948318481445312, 52912.609375), (91.054595947265625, 2777.86083984375), (91.948677062988281, 9794.48046875), (95.049507141113281, 9911.0693359375), (102.97073364257812, 33327.5703125), (108.95862579345703, 13089.55859375), (110.06038665771484, 8328.373046875), (116.97187042236328, 1970.522705078125), (118.94276428222656, 9710.51171875), (120.044677734375, 19479.76953125), (120.98152923583984, 6853.7314453125), (121.02863311767578, 140006.703125), (122.03199005126953, 3902.310546875), (125.96084594726562, 2050.6982421875), (136.95320129394531, 11687.4326171875), (138.03433227539062, 15474.541015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ALYNCZNDIQEVRV-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.028708852533,"ALYNCZNDIQEVRV-UHFFFAOYSA-N",3558,"CHEBI:30753///CHEBI:17836","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30753///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17836","An  aromatic amino-acid anion that is the conjugate base of 4-aminobenzoic acid.///An aminobenzoic acid in which the amino group is para to the carboxy group.","C7H7NO2","HMDB01392","http://www.hmdb.ca/metabolites/HMDB01392",null,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",null,"C00568","http://www.genome.jp/dbget-bin/www_bget?C00568",null,null,"P-AMINO-BENZOATE",137.047678464,"4-aminobenzoic acid","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",0,1,0,978,"http://pubchem.ncbi.nlm.nih.gov/compound/978","chebi///msmls///wikidata///metacyc///hmdb","4-aminobenzoic acid///p-aminobenzoic acid///150-13-0///PABA///para-aminobenzoic acid///Vitamin BX///Hachemina///Paraminol///Sunbrella///p-Carboxyaniline///4-Carboxyaniline///Pabacyd///Pabafilm///Pabamine///Paranate///Amben///p-Carboxyphenylamine///Potaba///Romavit///Bacterial vitamin H1///Vitamin H'///Anticanitic vitamin///Benzoic acid, 4-amino-///1-Amino-4-carboxybenzene///Chromotrichia factor///RVPaba Lipstick///Papacidum///Rvpaba///Trichochromogenic factor///Anti-chromotrichia factor///Pabagel///Pabanol///Acidum paraminobenzoicum///Benzoic acid, p-amino-///ABEE///Kyselina p-aminobenzoova///para-aminobenzoate///Anticantic vitamin///Vitamin H1///p-Aminobenzoesaeure///4-Aminobenzoesaeure///4-Carboxyphenylamine///p-amino-Benzoic acid///Acido p-aminobenzoico///PAB///4-AMINO-BENZOIC ACID///gamma-Aminobenzoic acid///benzoic acid, 4-amino///Caswell No. 033B///Actipol///Aniline-4-carboxylic acid///gamma-Aminobenzoate///Trochromogenic factor///4-Amino benzoic acid///Acido p-aminobenzoico [Italian]///Aniline-4-carboxylate///CHEBI:30753///Kyselina p-aminobenzoova [Czech]///Antichromotrichia factor///P-AMINO-BENZOATE///UNII-TL2TJE8QTX///Aminobenzoic acid (USP)///.gamma.-Aminobenzoic acid///CHEMBL542///EPA Pesticide Chemical Code 233300///BRN 0471605///AI3-02436///AMINOBENZOIC ACID, PARA///CCRIS 6209///HSDB 6840///Vitamin-?Bx///ALYNCZNDIQEVRV-UHFFFAOYSA-N///NSC 7627///Vitamin-?H1///EINECS 205-753-0///SBB058665///NCGC00091051-01///Aminobenzoic acid [USP]///DSSTox_CID_4466///DSSTox_RID_77411///DSSTox_GSID_24466///C7H6KNO2///CAS-150-13-0///SMR000471833///p-carboxy aniline///4-aminobenzoicacid///Aminobenzoate Acid///4-aminobenzoic-acid///p-amino benzoic acid///PubChem13422///Spectrum_000036///RVPaba lipstick (TN)///TL2TJE8QTX///AC1L1AGH///Spectrum2_000123///Spectrum3_000294///Spectrum4_000142///Spectrum5_000778///ACMC-209d3t///bmse000066///bmse000887///bmse000916///Epitope ID:115017///AMINOBENZOIC-4 ACID///AC1Q51TY///SCHEMBL8249///H-4-ABZ-OH///Oprea1_221096///BSPBio_001828///KBioGR_000584///KBioSS_000396///ZINC920///KSC176C0R///MLS001066325///MLS001335919///MLS001335920///A9878_SIGMA///BIDD:ER0375///DivK1c_000783///SPBio_000166///PARA AMINO BENZOIC ACID///100536_ALDRICH///429767_ALDRICH///442401_SUPELCO///RARECHEM AL BO 0238///component of Presun (Salt/Mix)///SCHEMBL13232108///06940_FLUKA///CTK0H6108///HMDB01392///KBio1_000783///KBio2_000396///KBio2_002964///KBio2_005532///KBio3_001328///PABA; Vitamin Bx; Vitamin H1///NSC7627///NINDS_000783///OTAVA-BB 1509951///150-13-0 4-aminobenzoic acid///HMS2269E10///LABOTEST-BB LTBB000459///WT266///ACN-S002281///ACT09225///HY-B1008///NSC-7627///Tox21_111069///Tox21_201702///Tox21_300087///ANW-21255///BDBM50145829///LABOTEST-BB LT03328355///LS-873///MFCD00007894///STK397441///AKOS000118983///Tox21_111069_1///AM86626///AN-8338///AS00762///CS-4505///DB02362///MCULE-3535374816///RP20337///RP20341///TRA0043379///IDI1_000783///NCGC00091051-02///NCGC00091051-03///NCGC00091051-04///NCGC00253923-01///NCGC00259251-01///4CN-1246///AC-11504///AJ-07938///AK-41178///BC227499///KB-36496///NCI60_041683///OR033996///OR343012///AB1002526///DB-028695///Sodium Aminobenzoate (4-Aminobenzoic Acid)///ST2411106///TL8001088///TR-032893///A0269///FT-0617557///ST50632536///3297-EP2308861A1///3297-EP2308868A1///3297-EP2311809A1///6761-EP1441224A2///6761-EP2295402A2///C00568///D02456///Q-9193///48316-EP2281563A1///48316-EP2308874A1///48316-EP2311494A1///3B4-0133///I01-2046///Q-200432///T6060463///F2191-0259///4A5E7DD8-8A22-4642-86BF-05B778C0C78E///InChI=1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10///8014-65-1",null,3558,"CHEBI:30753///CHEBI:17836","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30753///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17836","An  aromatic amino-acid anion that is the conjugate base of 4-aminobenzoic acid.///An aminobenzoic acid in which the amino group is para to the carboxy group.","C7H7NO2","HMDB01392","http://www.hmdb.ca/metabolites/HMDB01392",null,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",null,"C00568","http://www.genome.jp/dbget-bin/www_bget?C00568",null,null,"P-AMINO-BENZOATE",137.047678464,"4-aminobenzoic acid","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",0,1,0,978,"http://pubchem.ncbi.nlm.nih.gov/compound/978","chebi///msmls///wikidata///metacyc///hmdb","4-aminobenzoic acid///p-aminobenzoic acid///150-13-0///PABA///para-aminobenzoic acid///Vitamin BX///Hachemina///Paraminol///Sunbrella///p-Carboxyaniline///4-Carboxyaniline///Pabacyd///Pabafilm///Pabamine///Paranate///Amben///p-Carboxyphenylamine///Potaba///Romavit///Bacterial vitamin H1///Vitamin H'///Anticanitic vitamin///Benzoic acid, 4-amino-///1-Amino-4-carboxybenzene///Chromotrichia factor///RVPaba Lipstick///Papacidum///Rvpaba///Trichochromogenic factor///Anti-chromotrichia factor///Pabagel///Pabanol///Acidum paraminobenzoicum///Benzoic acid, p-amino-///ABEE///Kyselina p-aminobenzoova///para-aminobenzoate///Anticantic vitamin///Vitamin H1///p-Aminobenzoesaeure///4-Aminobenzoesaeure///4-Carboxyphenylamine///p-amino-Benzoic acid///Acido p-aminobenzoico///PAB///4-AMINO-BENZOIC ACID///gamma-Aminobenzoic acid///benzoic acid, 4-amino///Caswell No. 033B///Actipol///Aniline-4-carboxylic acid///gamma-Aminobenzoate///Trochromogenic factor///4-Amino benzoic acid///Acido p-aminobenzoico [Italian]///Aniline-4-carboxylate///CHEBI:30753///Kyselina p-aminobenzoova [Czech]///Antichromotrichia factor///P-AMINO-BENZOATE///UNII-TL2TJE8QTX///Aminobenzoic acid (USP)///.gamma.-Aminobenzoic acid///CHEMBL542///EPA Pesticide Chemical Code 233300///BRN 0471605///AI3-02436///AMINOBENZOIC ACID, PARA///CCRIS 6209///HSDB 6840///Vitamin-?Bx///ALYNCZNDIQEVRV-UHFFFAOYSA-N///NSC 7627///Vitamin-?H1///EINECS 205-753-0///SBB058665///NCGC00091051-01///Aminobenzoic acid [USP]///DSSTox_CID_4466///DSSTox_RID_77411///DSSTox_GSID_24466///C7H6KNO2///CAS-150-13-0///SMR000471833///p-carboxy aniline///4-aminobenzoicacid///Aminobenzoate Acid///4-aminobenzoic-acid///p-amino benzoic acid///PubChem13422///Spectrum_000036///RVPaba lipstick (TN)///TL2TJE8QTX///AC1L1AGH///Spectrum2_000123///Spectrum3_000294///Spectrum4_000142///Spectrum5_000778///ACMC-209d3t///bmse000066///bmse000887///bmse000916///Epitope ID:115017///AMINOBENZOIC-4 ACID///AC1Q51TY///SCHEMBL8249///H-4-ABZ-OH///Oprea1_221096///BSPBio_001828///KBioGR_000584///KBioSS_000396///ZINC920///KSC176C0R///MLS001066325///MLS001335919///MLS001335920///A9878_SIGMA///BIDD:ER0375///DivK1c_000783///SPBio_000166///PARA AMINO BENZOIC ACID///100536_ALDRICH///429767_ALDRICH///442401_SUPELCO///RARECHEM AL BO 0238///component of Presun (Salt/Mix)///SCHEMBL13232108///06940_FLUKA///CTK0H6108///HMDB01392///KBio1_000783///KBio2_000396///KBio2_002964///KBio2_005532///KBio3_001328///PABA; Vitamin Bx; Vitamin H1///NSC7627///NINDS_000783///OTAVA-BB 1509951///150-13-0 4-aminobenzoic acid///HMS2269E10///LABOTEST-BB LTBB000459///WT266///ACN-S002281///ACT09225///HY-B1008///NSC-7627///Tox21_111069///Tox21_201702///Tox21_300087///ANW-21255///BDBM50145829///LABOTEST-BB LT03328355///LS-873///MFCD00007894///STK397441///AKOS000118983///Tox21_111069_1///AM86626///AN-8338///AS00762///CS-4505///DB02362///MCULE-3535374816///RP20337///RP20341///TRA0043379///IDI1_000783///NCGC00091051-02///NCGC00091051-03///NCGC00091051-04///NCGC00253923-01///NCGC00259251-01///4CN-1246///AC-11504///AJ-07938///AK-41178///BC227499///KB-36496///NCI60_041683///OR033996///OR343012///AB1002526///DB-028695///Sodium Aminobenzoate (4-Aminobenzoic Acid)///ST2411106///TL8001088///TR-032893///A0269///FT-0617557///ST50632536///3297-EP2308861A1///3297-EP2308868A1///3297-EP2311809A1///6761-EP1441224A2///6761-EP2295402A2///C00568///D02456///Q-9193///48316-EP2281563A1///48316-EP2308874A1///48316-EP2311494A1///3B4-0133///I01-2046///Q-200432///T6060463///F2191-0259///4A5E7DD8-8A22-4642-86BF-05B778C0C78E///InChI=1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10///8014-65-1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.5150612,373179.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.688220977783203, 1398.1671142578125), (52.807044982910156, 1374.5211181640625), (55.93511962890625, 2007.0645751953125), (56.943122863769531, 5576.283203125), (56.965686798095703, 2672.114990234375), (57.943550109863281, 1496.850830078125), (65.039291381835938, 1680.06689453125), (67.054885864257812, 1364.0897216796875), (68.042427062988281, 1472.16796875), (68.345680236816406, 1610.4901123046875), (72.937835693359375, 19418.3203125), (73.938308715820312, 2318.41064453125), (74.464065551757812, 1676.537353515625), (74.953399658203125, 3888.45703125), (77.138565063476562, 1429.8465576171875), (81.071052551269531, 1530.5556640625), (84.960365295410156, 144280.1875), (90.948318481445312, 52912.609375), (91.054595947265625, 2777.86083984375), (91.948677062988281, 9794.48046875), (95.049507141113281, 9911.0693359375), (102.97073364257812, 33327.5703125), (108.95862579345703, 13089.55859375), (110.06038665771484, 8328.373046875), (116.97187042236328, 1970.522705078125), (118.94276428222656, 9710.51171875), (120.044677734375, 19479.76953125), (120.98152923583984, 6853.7314453125), (121.02863311767578, 140006.703125), (122.03199005126953, 3902.310546875), (125.96084594726562, 2050.6982421875), (136.95320129394531, 11687.4326171875), (138.03433227539062, 15474.541015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WGNUNYPERJMVRM-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00360743949735,"WGNUNYPERJMVRM-UHFFFAOYSA-N",133793,"CHEBI:86390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86390","A monocarboxylic acid that is acetic acid substituted by a (pyridin-3-yl) group. It is a metabolite of nicotine and other tobacco alkaloids.","C7H7NO2","HMDB01538","http://www.hmdb.ca/metabolites/HMDB01538",null,"InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",{"$nulls":5},"3-PYRIDYLACETIC-ACID",137.047678464,"3-pyridineacetic acid","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",0,1,0,108,"http://pubchem.ncbi.nlm.nih.gov/compound/108","chebi///metacyc///hmdb","3-pyridineacetic acid///3-pyridylacetic acid///501-81-5///2-(pyridin-3-yl)acetic acid///piridil///coletin///lessterol///lioxone///minedil///toneon///Piristerol///2-(3-pyridyl)acetic acid///pyridin-3-ylacetic acid///pyridine-3-acetic acid///2-pyridin-3-ylacetic acid///homonicotinic acid///3-Pyridylaceticacid///alpha-(3-Pyridyl)acetic acid///Pyridin-3-ylacetate///3-pyridylacetate///3-pyridyl acetic acid///3-Carboxymethylpyridine///a-(3-Pyridyl)acetate///2-(3-Pyridyl)acetate///NSC70769///alpha-(3-Pyridyl)acetate///2-(Pyridin-3-yl)acetate///a-(3-Pyridyl)acetic acid///(pyridin-3-yl)acetic acid///CHEBI:86390///3-Pyridineacetic acid HCl///WGNUNYPERJMVRM-UHFFFAOYSA-N///NSC 70769///NSC-70769///SBB005848///3-Pyridylaceticacidhydrochloride///13445-43-7///3-PYRIDINEACETIC ACID,SODIUM SALT (1:1)///3-Pyridinylacetic acid///3-pyridine-acetic acid///3-Pyridine acetic acid///ACMC-1ATTG///AC1Q5VJZ///(3-pyridinyl)acetic acid///pyridin-3-yl-acetic acid///3-(Carboxymethyl)pyridine///3-Pyridinylacetic acid #///AC1L18HX///AC1Q74ZD///NCIStruc1_001832",null,133793,"CHEBI:86390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86390","A monocarboxylic acid that is acetic acid substituted by a (pyridin-3-yl) group. It is a metabolite of nicotine and other tobacco alkaloids.","C7H7NO2","HMDB01538","http://www.hmdb.ca/metabolites/HMDB01538",null,"InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",{"$nulls":5},"3-PYRIDYLACETIC-ACID",137.047678464,"3-pyridineacetic acid","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",0,1,0,108,"http://pubchem.ncbi.nlm.nih.gov/compound/108","chebi///metacyc///hmdb","3-pyridineacetic acid///3-pyridylacetic acid///501-81-5///2-(pyridin-3-yl)acetic acid///piridil///coletin///lessterol///lioxone///minedil///toneon///Piristerol///2-(3-pyridyl)acetic acid///pyridin-3-ylacetic acid///pyridine-3-acetic acid///2-pyridin-3-ylacetic acid///homonicotinic acid///3-Pyridylaceticacid///alpha-(3-Pyridyl)acetic acid///Pyridin-3-ylacetate///3-pyridylacetate///3-pyridyl acetic acid///3-Carboxymethylpyridine///a-(3-Pyridyl)acetate///2-(3-Pyridyl)acetate///NSC70769///alpha-(3-Pyridyl)acetate///2-(Pyridin-3-yl)acetate///a-(3-Pyridyl)acetic acid///(pyridin-3-yl)acetic acid///CHEBI:86390///3-Pyridineacetic acid HCl///WGNUNYPERJMVRM-UHFFFAOYSA-N///NSC 70769///NSC-70769///SBB005848///3-Pyridylaceticacidhydrochloride///13445-43-7///3-PYRIDINEACETIC ACID,SODIUM SALT (1:1)///3-Pyridinylacetic acid///3-pyridine-acetic acid///3-Pyridine acetic acid///ACMC-1ATTG///AC1Q5VJZ///(3-pyridinyl)acetic acid///pyridin-3-yl-acetic acid///3-(Carboxymethyl)pyridine///3-Pyridinylacetic acid #///AC1L18HX///AC1Q74ZD///NCIStruc1_001832",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.5150612,373179.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.688220977783203, 1398.1671142578125), (52.807044982910156, 1374.5211181640625), (55.93511962890625, 2007.0645751953125), (56.943122863769531, 5576.283203125), (56.965686798095703, 2672.114990234375), (57.943550109863281, 1496.850830078125), (65.039291381835938, 1680.06689453125), (67.054885864257812, 1364.0897216796875), (68.042427062988281, 1472.16796875), (68.345680236816406, 1610.4901123046875), (72.937835693359375, 19418.3203125), (73.938308715820312, 2318.41064453125), (74.464065551757812, 1676.537353515625), (74.953399658203125, 3888.45703125), (77.138565063476562, 1429.8465576171875), (81.071052551269531, 1530.5556640625), (84.960365295410156, 144280.1875), (90.948318481445312, 52912.609375), (91.054595947265625, 2777.86083984375), (91.948677062988281, 9794.48046875), (95.049507141113281, 9911.0693359375), (102.97073364257812, 33327.5703125), (108.95862579345703, 13089.55859375), (110.06038665771484, 8328.373046875), (116.97187042236328, 1970.522705078125), (118.94276428222656, 9710.51171875), (120.044677734375, 19479.76953125), (120.98152923583984, 6853.7314453125), (121.02863311767578, 140006.703125), (122.03199005126953, 3902.310546875), (125.96084594726562, 2050.6982421875), (136.95320129394531, 11687.4326171875), (138.03433227539062, 15474.541015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SKZKKFZAGNVIMN-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00920887550486,"SKZKKFZAGNVIMN-UHFFFAOYSA-N",114151,"CHEBI:32114","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32114","The simplest member of the class of salicylamides derived from salicylic acid.","C7H7NO2","HMDB15687","http://www.hmdb.ca/metabolites/HMDB15687",null,"InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",null,"D01811","http://www.genome.jp/dbget-bin/www_bget?D01811",null,null,"SALICYLAMIDE",137.047678464,"salicylamide","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",0,1,0,5147,"http://pubchem.ncbi.nlm.nih.gov/compound/5147","chebi///msmls///wikidata///metacyc///hmdb","salicylamide///2-Hydroxybenzamide///65-45-2///o-Hydroxybenzamide///Benzamide, 2-hydroxy-///Salicylic acid amide///2-Carbamoylphenol///2-Carboxamidophenol///Algiamida///Amidosal///Dolomide///Dropsprin///Eggosalil///Flarpirina///Morsarinas///Panithal///Raspberin///Salamide///Saliamid///Saliamin///Salizell///Serramida///Algamon///Allevin///Anamid///Andasol///Novecyl///Oramid///Salamid///Salicim///Salipur///Salrin///Salymid///Acket///Afko-Sal///Amid-Sal///Benzamide, o-hydroxy-///Salicilamida///Salicilamide///Salicylamidum///Salizell (VAN)///Benesal (VAN)///OHB///Salicilamide [DCIT]///Salicilamide [Italian]///Amid kyseliny salicylove///NSC 3115///UNII-EM8BM710ZC///Salicylamidum [INN-Latin]///H.P. 34",null,114151,"CHEBI:32114","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32114","The simplest member of the class of salicylamides derived from salicylic acid.","C7H7NO2","HMDB15687","http://www.hmdb.ca/metabolites/HMDB15687",null,"InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",null,"D01811","http://www.genome.jp/dbget-bin/www_bget?D01811",null,null,"SALICYLAMIDE",137.047678464,"salicylamide","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",0,1,0,5147,"http://pubchem.ncbi.nlm.nih.gov/compound/5147","chebi///msmls///wikidata///metacyc///hmdb","salicylamide///2-Hydroxybenzamide///65-45-2///o-Hydroxybenzamide///Benzamide, 2-hydroxy-///Salicylic acid amide///2-Carbamoylphenol///2-Carboxamidophenol///Algiamida///Amidosal///Dolomide///Dropsprin///Eggosalil///Flarpirina///Morsarinas///Panithal///Raspberin///Salamide///Saliamid///Saliamin///Salizell///Serramida///Algamon///Allevin///Anamid///Andasol///Novecyl///Oramid///Salamid///Salicim///Salipur///Salrin///Salymid///Acket///Afko-Sal///Amid-Sal///Benzamide, o-hydroxy-///Salicilamida///Salicilamide///Salicylamidum///Salizell (VAN)///Benesal (VAN)///OHB///Salicilamide [DCIT]///Salicilamide [Italian]///Amid kyseliny salicylove///NSC 3115///UNII-EM8BM710ZC///Salicylamidum [INN-Latin]///H.P. 34",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.5150612,373179.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.688220977783203, 1398.1671142578125), (52.807044982910156, 1374.5211181640625), (55.93511962890625, 2007.0645751953125), (56.943122863769531, 5576.283203125), (56.965686798095703, 2672.114990234375), (57.943550109863281, 1496.850830078125), (65.039291381835938, 1680.06689453125), (67.054885864257812, 1364.0897216796875), (68.042427062988281, 1472.16796875), (68.345680236816406, 1610.4901123046875), (72.937835693359375, 19418.3203125), (73.938308715820312, 2318.41064453125), (74.464065551757812, 1676.537353515625), (74.953399658203125, 3888.45703125), (77.138565063476562, 1429.8465576171875), (81.071052551269531, 1530.5556640625), (84.960365295410156, 144280.1875), (90.948318481445312, 52912.609375), (91.054595947265625, 2777.86083984375), (91.948677062988281, 9794.48046875), (95.049507141113281, 9911.0693359375), (102.97073364257812, 33327.5703125), (108.95862579345703, 13089.55859375), (110.06038665771484, 8328.373046875), (116.97187042236328, 1970.522705078125), (118.94276428222656, 9710.51171875), (120.044677734375, 19479.76953125), (120.98152923583984, 6853.7314453125), (121.02863311767578, 140006.703125), (122.03199005126953, 3902.310546875), (125.96084594726562, 2050.6982421875), (136.95320129394531, 11687.4326171875), (138.03433227539062, 15474.541015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZPTVNYMJQHSSEA-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000848342624536,"ZPTVNYMJQHSSEA-UHFFFAOYSA-N",155910,"CHEBI:35227","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35227","A mononitrotoluene that consists of toluene bearing a nitro substituent at the 4-position.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",null,"C14394","http://www.genome.jp/dbget-bin/www_bget?C14394",null,null,"CPD-701",137.047678464,"4-NITROTOLUENE","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",0,1,0,7473,"http://pubchem.ncbi.nlm.nih.gov/compound/7473","chebi///wikidata///metacyc","4-NITROTOLUENE///1-Methyl-4-nitrobenzene///p-Nitrotoluene///99-99-0///4-Methylnitrobenzene///4-Nitrotoluol///Benzene, 1-methyl-4-nitro-///Toluene, p-nitro-///p-Methylnitrobenzene///para-Nitrotoluol///Nitrotoluene, p-///Nitrotoluene, p-isomer///NCI-C60537///Nitrotoluenos [Spanish]///NSC 9579///1-methyl-4-nitro-benzene///CCRIS 2313///CHEMBL155320///CHEBI:35227///HSDB 1158///ZPTVNYMJQHSSEA-UHFFFAOYSA-N///NCI 9579///EINECS 202-808-0///AI3-15394///DSSTox_CID_3792///DSSTox_RID_77192///DSSTox_GSID_23792///CAS-99-99-0///Nitrotoluenos///para-nitrotoluene///p-nitrophenylmethane///ACMC-209sep///AC1L1OUA///AC1Q5ASD///UNII-E88IMG14EX///WLN: WNR D1///E88IMG14EX///SCHEMBL73252///N27322_ALDRICH///MLS001055386///BIDD:ER0243///LS-5///SCHEMBL7147554///p-Nitrotoluene, liquid or solid///SCHEMBL14468668///CTK3J2825///NSC9579///2-METHYL-5-NITRO BENZENE///HMS3039N17///LABOTEST-BB LTBB002342",null,155910,"CHEBI:35227","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35227","A mononitrotoluene that consists of toluene bearing a nitro substituent at the 4-position.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",null,"C14394","http://www.genome.jp/dbget-bin/www_bget?C14394",null,null,"CPD-701",137.047678464,"4-NITROTOLUENE","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",0,1,0,7473,"http://pubchem.ncbi.nlm.nih.gov/compound/7473","chebi///wikidata///metacyc","4-NITROTOLUENE///1-Methyl-4-nitrobenzene///p-Nitrotoluene///99-99-0///4-Methylnitrobenzene///4-Nitrotoluol///Benzene, 1-methyl-4-nitro-///Toluene, p-nitro-///p-Methylnitrobenzene///para-Nitrotoluol///Nitrotoluene, p-///Nitrotoluene, p-isomer///NCI-C60537///Nitrotoluenos [Spanish]///NSC 9579///1-methyl-4-nitro-benzene///CCRIS 2313///CHEMBL155320///CHEBI:35227///HSDB 1158///ZPTVNYMJQHSSEA-UHFFFAOYSA-N///NCI 9579///EINECS 202-808-0///AI3-15394///DSSTox_CID_3792///DSSTox_RID_77192///DSSTox_GSID_23792///CAS-99-99-0///Nitrotoluenos///para-nitrotoluene///p-nitrophenylmethane///ACMC-209sep///AC1L1OUA///AC1Q5ASD///UNII-E88IMG14EX///WLN: WNR D1///E88IMG14EX///SCHEMBL73252///N27322_ALDRICH///MLS001055386///BIDD:ER0243///LS-5///SCHEMBL7147554///p-Nitrotoluene, liquid or solid///SCHEMBL14468668///CTK3J2825///NSC9579///2-METHYL-5-NITRO BENZENE///HMS3039N17///LABOTEST-BB LTBB002342",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.5150612,373179.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.688220977783203, 1398.1671142578125), (52.807044982910156, 1374.5211181640625), (55.93511962890625, 2007.0645751953125), (56.943122863769531, 5576.283203125), (56.965686798095703, 2672.114990234375), (57.943550109863281, 1496.850830078125), (65.039291381835938, 1680.06689453125), (67.054885864257812, 1364.0897216796875), (68.042427062988281, 1472.16796875), (68.345680236816406, 1610.4901123046875), (72.937835693359375, 19418.3203125), (73.938308715820312, 2318.41064453125), (74.464065551757812, 1676.537353515625), (74.953399658203125, 3888.45703125), (77.138565063476562, 1429.8465576171875), (81.071052551269531, 1530.5556640625), (84.960365295410156, 144280.1875), (90.948318481445312, 52912.609375), (91.054595947265625, 2777.86083984375), (91.948677062988281, 9794.48046875), (95.049507141113281, 9911.0693359375), (102.97073364257812, 33327.5703125), (108.95862579345703, 13089.55859375), (110.06038665771484, 8328.373046875), (116.97187042236328, 1970.522705078125), (118.94276428222656, 9710.51171875), (120.044677734375, 19479.76953125), (120.98152923583984, 6853.7314453125), (121.02863311767578, 140006.703125), (122.03199005126953, 3902.310546875), (125.96084594726562, 2050.6982421875), (136.95320129394531, 11687.4326171875), (138.03433227539062, 15474.541015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GTFWIYJIEXNAOL-PWNYCUMCSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0288734606134,"GTFWIYJIEXNAOL-PWNYCUMCSA-N",37923,"CHEBI:57264","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57264","Zwitterionic form of 4-fluoro-L-threonine.","C4H8FNO3",{"$nulls":3},"InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3-/m1/s1","GTFWIYJIEXNAOL-PWNYCUMCSA-N",{"$nulls":6},137.048821336,"ZINC13352121","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)","GTFWIYJIEXNAOL-UHFFFAOYSA-N","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3-/m1/s1","GTFWIYJIEXNAOL-PWNYCUMCSA-N",0,1,0,92446663,"http://pubchem.ncbi.nlm.nih.gov/compound/92446663","chebi","ZINC13352121",null,37923,"CHEBI:57264","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57264","Zwitterionic form of 4-fluoro-L-threonine.","C4H8FNO3",{"$nulls":3},"InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3-/m1/s1","GTFWIYJIEXNAOL-PWNYCUMCSA-N",{"$nulls":6},137.048821336,"ZINC13352121","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)","GTFWIYJIEXNAOL-UHFFFAOYSA-N","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3-/m1/s1","GTFWIYJIEXNAOL-PWNYCUMCSA-N",0,1,0,92446663,"http://pubchem.ncbi.nlm.nih.gov/compound/92446663","chebi","ZINC13352121",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.5150612,373179.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.688220977783203, 1398.1671142578125), (52.807044982910156, 1374.5211181640625), (55.93511962890625, 2007.0645751953125), (56.943122863769531, 5576.283203125), (56.965686798095703, 2672.114990234375), (57.943550109863281, 1496.850830078125), (65.039291381835938, 1680.06689453125), (67.054885864257812, 1364.0897216796875), (68.042427062988281, 1472.16796875), (68.345680236816406, 1610.4901123046875), (72.937835693359375, 19418.3203125), (73.938308715820312, 2318.41064453125), (74.464065551757812, 1676.537353515625), (74.953399658203125, 3888.45703125), (77.138565063476562, 1429.8465576171875), (81.071052551269531, 1530.5556640625), (84.960365295410156, 144280.1875), (90.948318481445312, 52912.609375), (91.054595947265625, 2777.86083984375), (91.948677062988281, 9794.48046875), (95.049507141113281, 9911.0693359375), (102.97073364257812, 33327.5703125), (108.95862579345703, 13089.55859375), (110.06038665771484, 8328.373046875), (116.97187042236328, 1970.522705078125), (118.94276428222656, 9710.51171875), (120.044677734375, 19479.76953125), (120.98152923583984, 6853.7314453125), (121.02863311767578, 140006.703125), (122.03199005126953, 3902.310546875), (125.96084594726562, 2050.6982421875), (136.95320129394531, 11687.4326171875), (138.03433227539062, 15474.541015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GTFWIYJIEXNAOL-GBXIJSLDSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0288734606134,"GTFWIYJIEXNAOL-GBXIJSLDSA-N",37932,"CHEBI:11986","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:11986",null,"C4H8FNO3",{"$nulls":3},"InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1","GTFWIYJIEXNAOL-GBXIJSLDSA-N",null,"C15533","http://www.genome.jp/dbget-bin/www_bget?C15533",null,null,"CPD-12710",137.048821336,"4-Fluorothreonine","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)","GTFWIYJIEXNAOL-UHFFFAOYSA-N","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1","GTFWIYJIEXNAOL-GBXIJSLDSA-N",0,1,0,128057,"http://pubchem.ncbi.nlm.nih.gov/compound/128057","chebi///metacyc","4-Fluorothreonine///4-fluoro-L-threonine///(2S,3S)-2-amino-4-fluoro-3-hydroxybutanoic acid///102130-93-8///Threonine, 4-fluoro-///L-Threonine, 4-fluoro-///89426-34-6///BRN 4372061///(2S,3S)-2-amino-4-fluoro-3-hydroxybutanoicacid///AC1L2T3T///C4H8FNO3///(2S,3S)-4-fluorothreonine///SCHEMBL4862149///CHEBI:11986///CTK3E8016///GTFWIYJIEXNAOL-GBXIJSLDSA-N///ZINC5131963///7595AC///AKOS006279840///AKOS015854039///AK251421///AM003886///DB-058766///LS-153754///TR-000558///BB 0261790///FT-0682445///C15533///I14-14593",null,37932,"CHEBI:11986","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:11986",null,"C4H8FNO3",{"$nulls":3},"InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1","GTFWIYJIEXNAOL-GBXIJSLDSA-N",null,"C15533","http://www.genome.jp/dbget-bin/www_bget?C15533",null,null,"CPD-12710",137.048821336,"4-Fluorothreonine","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)","GTFWIYJIEXNAOL-UHFFFAOYSA-N","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1","GTFWIYJIEXNAOL-GBXIJSLDSA-N",0,1,0,128057,"http://pubchem.ncbi.nlm.nih.gov/compound/128057","chebi///metacyc","4-Fluorothreonine///4-fluoro-L-threonine///(2S,3S)-2-amino-4-fluoro-3-hydroxybutanoic acid///102130-93-8///Threonine, 4-fluoro-///L-Threonine, 4-fluoro-///89426-34-6///BRN 4372061///(2S,3S)-2-amino-4-fluoro-3-hydroxybutanoicacid///AC1L2T3T///C4H8FNO3///(2S,3S)-4-fluorothreonine///SCHEMBL4862149///CHEBI:11986///CTK3E8016///GTFWIYJIEXNAOL-GBXIJSLDSA-N///ZINC5131963///7595AC///AKOS006279840///AKOS015854039///AK251421///AM003886///DB-058766///LS-153754///TR-000558///BB 0261790///FT-0682445///C15533///I14-14593",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.5150612,373179.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.688220977783203, 1398.1671142578125), (52.807044982910156, 1374.5211181640625), (55.93511962890625, 2007.0645751953125), (56.943122863769531, 5576.283203125), (56.965686798095703, 2672.114990234375), (57.943550109863281, 1496.850830078125), (65.039291381835938, 1680.06689453125), (67.054885864257812, 1364.0897216796875), (68.042427062988281, 1472.16796875), (68.345680236816406, 1610.4901123046875), (72.937835693359375, 19418.3203125), (73.938308715820312, 2318.41064453125), (74.464065551757812, 1676.537353515625), (74.953399658203125, 3888.45703125), (77.138565063476562, 1429.8465576171875), (81.071052551269531, 1530.5556640625), (84.960365295410156, 144280.1875), (90.948318481445312, 52912.609375), (91.054595947265625, 2777.86083984375), (91.948677062988281, 9794.48046875), (95.049507141113281, 9911.0693359375), (102.97073364257812, 33327.5703125), (108.95862579345703, 13089.55859375), (110.06038665771484, 8328.373046875), (116.97187042236328, 1970.522705078125), (118.94276428222656, 9710.51171875), (120.044677734375, 19479.76953125), (120.98152923583984, 6853.7314453125), (121.02863311767578, 140006.703125), (122.03199005126953, 3902.310546875), (125.96084594726562, 2050.6982421875), (136.95320129394531, 11687.4326171875), (138.03433227539062, 15474.541015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MJHPFRRMGOFOJL-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.103169423537,"MJHPFRRMGOFOJL-UHFFFAOYSA-N",166528,null,null,"No description","C2H4N2O4",{"$nulls":3},"InChI=1S/C2H4N2O4/c5-2(6)1-3-4(7)8/h3H,1H2,(H,5,6)","MJHPFRRMGOFOJL-UHFFFAOYSA-N",{"$nulls":6},120.017106608,"Untitled","InChI=1S/C2H4N2O4/c5-2(6)1-3-4(7)8/h3H,1H2,(H,5,6)","MJHPFRRMGOFOJL-UHFFFAOYSA-N","InChI=1S/C2H4N2O4/c5-2(6)1-3-4(7)8/h3H,1H2,(H,5,6)","MJHPFRRMGOFOJL-UHFFFAOYSA-N",0,0,0,{"$nulls":5},166528,null,null,"No description","C2H4N2O4",{"$nulls":3},"InChI=1S/C2H4N2O4/c5-2(6)1-3-4(7)8/h3H,1H2,(H,5,6)","MJHPFRRMGOFOJL-UHFFFAOYSA-N",{"$nulls":6},120.017106608,"Untitled","InChI=1S/C2H4N2O4/c5-2(6)1-3-4(7)8/h3H,1H2,(H,5,6)","MJHPFRRMGOFOJL-UHFFFAOYSA-N","InChI=1S/C2H4N2O4/c5-2(6)1-3-4(7)8/h3H,1H2,(H,5,6)","MJHPFRRMGOFOJL-UHFFFAOYSA-N",0,0,0,{"$nulls":5},704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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A colourless, high-boiling (285C) liquid that is miscible with both water and hydrocarbons, it is used as an industrial solvent, particularly for the purification of hydrocarbon mixtures by liquid-vapour extraction.","C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",{"$nulls":5},"CPD-3747",120.024500496,"SULFOLANE","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",0,1,0,31347,"http://pubchem.ncbi.nlm.nih.gov/compound/31347","chebi///wikidata///metacyc","SULFOLANE///Tetramethylene sulfone///126-33-0///Tetrahydrothiophene 1,1-dioxide///Sulpholane///Sulfolan///Sulphoxaline///1,1-Dioxothiolan///Dioxothiolan///Sulfalone///Thiophan sulfone///Bondelane A///Bondolane A///Thiophane dioxide///Thiacyclopentane dioxide///Cyclotetramethylene sulfone///Tetrahydrothiophene dioxide///Thiolane-1,1-dioxide///Dihydrobutadiene sulfone///Thiophene, tetrahydro-, 1,1-dioxide///Cyclic tetramethylene sulfone///1,1-Dioxidetetrahydrothiophene///thiolane 1,1-dioxide///1,1-Dioxidetetrahydrothiofuran///Dihydrobutadiene sulphone///Tetrahydrothiophene 1-dioxide///Thiocyclopentane-1,1-dioxide///2,3,4,5-Tetrahydrothiophene-1,1-dioxide///NSC 46443///1??-thiolane-1,1-dione///UNII-Y5L06AH4G5///C4H8O2S///Tetrahydrothiofen-1,1-dioxid///CCRIS 2310///HSDB 122///CHEBI:74794///HXJUTPCZVOIRIF-UHFFFAOYSA-N///EINECS 204-783-1///SBB057389///thiolane-1,1-dione///Tetrahydrothiofen-1,1-dioxid [Czech]///TETRAHYDROTHIOPHENE-1,1-DIOXIDE///BRN 0107765///AI3-09541///sulpholan///tetramethylenesulfone///tetramethylenesulphone///tetramethylene-sulfone///tetramethylene sulphone///Thiophane 1,1-dioxide///ACMC-1CMZQ///AC1Q6YTQ///WLN: T5SWTJ///DSSTox_CID_7037///AC1L1LG5///AC1Q1I4D///DSSTox_RID_78286///DSSTox_GSID_27037///SCHEMBL14301///1|E?-thiolane-1,1-dione///T22209_ALDRICH///KSC490Q3R///Tetrahydothiophene-1,1-dioxide///tetrahydrothiophen-1,1-dioxide///Y5L06AH4G5///1,1-Dioxide tetrahydrothiofuran///Jsp001679///CHEMBL3186899///(CH2)4SO2///88965_FLUKA///CTK3J0838///tetra-hydrothiophene-1,1-dioxide///tetrahydro-thiophene-1,1-dioxide///Tetrahydrothiophene, 1,1-dioxide///BB_SC-6657///EBD38266///NSC46443///ZINC3860777///Thiophene, 1,1-dioxide-tetrahydro-///Thiophene,tetrahydro-, 1,1-dioxide///Tox21_200628///ANW-18925///MFCD00005484///NSC-46443///STL268898///ZINC03860777///1-oxo-1|E4-thiolan-1-ium-1-olate///AKOS002676003///AKOS015955444///MCULE-3506686856///NE10398///RP19381///TRA0036185///2,4,5-Tetrahydrothiophene-1,1-dioxide///NCGC00248771-01///NCGC00258182-01///AN-22976///BC200816///CAS-126-33-0///HE027259///HE304522///KB-60651///R591///SC-46369///AB1003528///DB-038059///LS-153187///TR-003859///FT-0689267///ST50998869///EN300-18394///7668-EP2269986A1///7668-EP2269993A1///7668-EP2270002A1///7668-EP2270113A1///7668-EP2272832A1///7668-EP2272849A1///7668-EP2272935A1///7668-EP2275407A1///7668-EP2275414A1///7668-EP2289897A1///7668-EP2292596A2///7668-EP2292597A1///7668-EP2295399A2///7668-EP2298763A1///7668-EP2298772A1///7668-EP2301924A1///7668-EP2305651A1///7668-EP2305667A2///7668-EP2305685A1///7668-EP2305686A1///7668-EP2308838A1///7668-EP2308839A1///7668-EP2308854A1///7668-EP2308867A2///7668-EP2308870A2///7668-EP2309584A1///7668-EP2371797A1///7668-EP2371798A1///7668-EP2371800A1///7668-EP2371804A1///7668-EP2377842A1///7668-EP2380568A1///12641-EP2295402A2///12641-EP2308840A1///12641-EP2316831A1///25535-EP2277868A1///25535-EP2277869A1///25535-EP2277870A1///25535-EP2292608A1///25535-EP2298769A1///25535-EP2308857A1///25535-EP2308878A2///25535-EP2314580A1///25827-EP2272517A1///25827-EP2298746A1///25827-EP2305250A1///25827-EP2305682A1///25827-EP2308879A1///25827-EP2315303A1///5-17-01-00039 (Beilstein Handbook Reference)///3B4-1248///I09-1620///W-108395///F1294-0027///Tetrahydrothiophene 1,1-dioxide; Tetramethylene sulfone///Tetramethylene sulfone; Tetrahydrothiophene 1,1-dioxide///InChI=1/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H///208252-54-4",null,45561,"CHEBI:74794","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74794","A member of the class of tetrahydrothiophenes that is tetrahydrothiophene in which the sulfur has been oxidised to give the corresponding sulfone. A colourless, high-boiling (285C) liquid that is miscible with both water and hydrocarbons, it is used as an industrial solvent, particularly for the purification of hydrocarbon mixtures by liquid-vapour extraction.","C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",{"$nulls":5},"CPD-3747",120.024500496,"SULFOLANE","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",0,1,0,31347,"http://pubchem.ncbi.nlm.nih.gov/compound/31347","chebi///wikidata///metacyc","SULFOLANE///Tetramethylene sulfone///126-33-0///Tetrahydrothiophene 1,1-dioxide///Sulpholane///Sulfolan///Sulphoxaline///1,1-Dioxothiolan///Dioxothiolan///Sulfalone///Thiophan sulfone///Bondelane A///Bondolane A///Thiophane dioxide///Thiacyclopentane dioxide///Cyclotetramethylene sulfone///Tetrahydrothiophene dioxide///Thiolane-1,1-dioxide///Dihydrobutadiene sulfone///Thiophene, tetrahydro-, 1,1-dioxide///Cyclic tetramethylene sulfone///1,1-Dioxidetetrahydrothiophene///thiolane 1,1-dioxide///1,1-Dioxidetetrahydrothiofuran///Dihydrobutadiene sulphone///Tetrahydrothiophene 1-dioxide///Thiocyclopentane-1,1-dioxide///2,3,4,5-Tetrahydrothiophene-1,1-dioxide///NSC 46443///1??-thiolane-1,1-dione///UNII-Y5L06AH4G5///C4H8O2S///Tetrahydrothiofen-1,1-dioxid///CCRIS 2310///HSDB 122///CHEBI:74794///HXJUTPCZVOIRIF-UHFFFAOYSA-N///EINECS 204-783-1///SBB057389///thiolane-1,1-dione///Tetrahydrothiofen-1,1-dioxid [Czech]///TETRAHYDROTHIOPHENE-1,1-DIOXIDE///BRN 0107765///AI3-09541///sulpholan///tetramethylenesulfone///tetramethylenesulphone///tetramethylene-sulfone///tetramethylene sulphone///Thiophane 1,1-dioxide///ACMC-1CMZQ///AC1Q6YTQ///WLN: T5SWTJ///DSSTox_CID_7037///AC1L1LG5///AC1Q1I4D///DSSTox_RID_78286///DSSTox_GSID_27037///SCHEMBL14301///1|E?-thiolane-1,1-dione///T22209_ALDRICH///KSC490Q3R///Tetrahydothiophene-1,1-dioxide///tetrahydrothiophen-1,1-dioxide///Y5L06AH4G5///1,1-Dioxide tetrahydrothiofuran///Jsp001679///CHEMBL3186899///(CH2)4SO2///88965_FLUKA///CTK3J0838///tetra-hydrothiophene-1,1-dioxide///tetrahydro-thiophene-1,1-dioxide///Tetrahydrothiophene, 1,1-dioxide///BB_SC-6657///EBD38266///NSC46443///ZINC3860777///Thiophene, 1,1-dioxide-tetrahydro-///Thiophene,tetrahydro-, 1,1-dioxide///Tox21_200628///ANW-18925///MFCD00005484///NSC-46443///STL268898///ZINC03860777///1-oxo-1|E4-thiolan-1-ium-1-olate///AKOS002676003///AKOS015955444///MCULE-3506686856///NE10398///RP19381///TRA0036185///2,4,5-Tetrahydrothiophene-1,1-dioxide///NCGC00248771-01///NCGC00258182-01///AN-22976///BC200816///CAS-126-33-0///HE027259///HE304522///KB-60651///R591///SC-46369///AB1003528///DB-038059///LS-153187///TR-003859///FT-0689267///ST50998869///EN300-18394///7668-EP2269986A1///7668-EP2269993A1///7668-EP2270002A1///7668-EP2270113A1///7668-EP2272832A1///7668-EP2272849A1///7668-EP2272935A1///7668-EP2275407A1///7668-EP2275414A1///7668-EP2289897A1///7668-EP2292596A2///7668-EP2292597A1///7668-EP2295399A2///7668-EP2298763A1///7668-EP2298772A1///7668-EP2301924A1///7668-EP2305651A1///7668-EP2305667A2///7668-EP2305685A1///7668-EP2305686A1///7668-EP2308838A1///7668-EP2308839A1///7668-EP2308854A1///7668-EP2308867A2///7668-EP2308870A2///7668-EP2309584A1///7668-EP2371797A1///7668-EP2371798A1///7668-EP2371800A1///7668-EP2371804A1///7668-EP2377842A1///7668-EP2380568A1///12641-EP2295402A2///12641-EP2308840A1///12641-EP2316831A1///25535-EP2277868A1///25535-EP2277869A1///25535-EP2277870A1///25535-EP2292608A1///25535-EP2298769A1///25535-EP2308857A1///25535-EP2308878A2///25535-EP2314580A1///25827-EP2272517A1///25827-EP2298746A1///25827-EP2305250A1///25827-EP2305682A1///25827-EP2308879A1///25827-EP2315303A1///5-17-01-00039 (Beilstein Handbook Reference)///3B4-1248///I09-1620///W-108395///F1294-0027///Tetrahydrothiophene 1,1-dioxide; Tetramethylene sulfone///Tetramethylene sulfone; Tetrahydrothiophene 1,1-dioxide///InChI=1/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H///208252-54-4",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.5150612,373179.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.688220977783203, 1398.1671142578125), (52.807044982910156, 1374.5211181640625), (55.93511962890625, 2007.0645751953125), (56.943122863769531, 5576.283203125), (56.965686798095703, 2672.114990234375), (57.943550109863281, 1496.850830078125), (65.039291381835938, 1680.06689453125), (67.054885864257812, 1364.0897216796875), (68.042427062988281, 1472.16796875), (68.345680236816406, 1610.4901123046875), (72.937835693359375, 19418.3203125), (73.938308715820312, 2318.41064453125), (74.464065551757812, 1676.537353515625), (74.953399658203125, 3888.45703125), (77.138565063476562, 1429.8465576171875), (81.071052551269531, 1530.5556640625), (84.960365295410156, 144280.1875), (90.948318481445312, 52912.609375), (91.054595947265625, 2777.86083984375), (91.948677062988281, 9794.48046875), (95.049507141113281, 9911.0693359375), (102.97073364257812, 33327.5703125), (108.95862579345703, 13089.55859375), (110.06038665771484, 8328.373046875), (116.97187042236328, 1970.522705078125), (118.94276428222656, 9710.51171875), (120.044677734375, 19479.76953125), (120.98152923583984, 6853.7314453125), (121.02863311767578, 140006.703125), (122.03199005126953, 3902.310546875), (125.96084594726562, 2050.6982421875), (136.95320129394531, 11687.4326171875), (138.03433227539062, 15474.541015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RQPNXPWEGVCPCX-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.138187280255,"RQPNXPWEGVCPCX-UHFFFAOYSA-N",108962,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N",{"$nulls":5},"CPD-16592",120.024500496,"3-mercaptobutyric acid","InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N",0,1,0,9964084,"http://pubchem.ncbi.nlm.nih.gov/compound/9964084","metacyc","3-mercaptobutyric acid///3-mercaptobutanoic acid///Butanoic acid, 3-mercapto-, (R)-///26473-49-4///ACMC-20ml8l///Butanoic acid, 3-mercapto-///SCHEMBL98745///CTK0J3246///RQPNXPWEGVCPCX-UHFFFAOYSA-N///115395-16-9///AKOS010616361///NE34218///OR205751",null,108962,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N",{"$nulls":5},"CPD-16592",120.024500496,"3-mercaptobutyric acid","InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N",0,1,0,9964084,"http://pubchem.ncbi.nlm.nih.gov/compound/9964084","metacyc","3-mercaptobutyric acid///3-mercaptobutanoic acid///Butanoic acid, 3-mercapto-, (R)-///26473-49-4///ACMC-20ml8l///Butanoic acid, 3-mercapto-///SCHEMBL98745///CTK0J3246///RQPNXPWEGVCPCX-UHFFFAOYSA-N///115395-16-9///AKOS010616361///NE34218///OR205751",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.5150612,373179.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.688220977783203, 1398.1671142578125), (52.807044982910156, 1374.5211181640625), (55.93511962890625, 2007.0645751953125), (56.943122863769531, 5576.283203125), (56.965686798095703, 2672.114990234375), (57.943550109863281, 1496.850830078125), (65.039291381835938, 1680.06689453125), (67.054885864257812, 1364.0897216796875), (68.042427062988281, 1472.16796875), (68.345680236816406, 1610.4901123046875), (72.937835693359375, 19418.3203125), (73.938308715820312, 2318.41064453125), (74.464065551757812, 1676.537353515625), (74.953399658203125, 3888.45703125), (77.138565063476562, 1429.8465576171875), (81.071052551269531, 1530.5556640625), (84.960365295410156, 144280.1875), (90.948318481445312, 52912.609375), (91.054595947265625, 2777.86083984375), (91.948677062988281, 9794.48046875), (95.049507141113281, 9911.0693359375), (102.97073364257812, 33327.5703125), (108.95862579345703, 13089.55859375), (110.06038665771484, 8328.373046875), (116.97187042236328, 1970.522705078125), (118.94276428222656, 9710.51171875), (120.044677734375, 19479.76953125), (120.98152923583984, 6853.7314453125), (121.02863311767578, 140006.703125), (122.03199005126953, 3902.310546875), (125.96084594726562, 2050.6982421875), (136.95320129394531, 11687.4326171875), (138.03433227539062, 15474.541015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CAOMCZAIALVUPA-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.138187280255,"CAOMCZAIALVUPA-UHFFFAOYSA-N",13783,"CHEBI:49016///CHEBI:1438","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49016///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:1438","A thia fatty acid anion that is the conjugate base of 3-(methylthio)propionic acid.///A thia fatty acid acid consisting of propionic acid with a methylthio substituent at the 3-position; an intermediate in mammalian methionine metabolism in vitro. The simplest known phytotoxin, it is a blight-inducing toxin produced by the cassava pathogen Xanthomonas campestris manihotis.","C4H8O2S","HMDB01527","http://www.hmdb.ca/metabolites/HMDB01527",null,"InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",null,"C08276","http://www.genome.jp/dbget-bin/www_bget?C08276","LMFA01130006","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01130006","CPD-7672",120.024500496,"3-(Methylthio)propionic acid","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",0,1,0,563,"http://pubchem.ncbi.nlm.nih.gov/compound/563","chebi///lipidmaps///metacyc///hmdb","3-(Methylthio)propionic acid///4-Thiapentanoic acid///646-01-5///3-methylthiopropionate///3-methylthiopropionic acid///3-Methylmercaptopropionic Acid///4-Thiapentanoate///3-(Methylsulfanyl)propanoic acid///3-(methylthio)propionate///3-methyl-thiopropionic acid///3-(methylsulfanyl)propanoate///3-(Methylthio)propanoic acid///3-methylsulfanylpropanoic acid///CHEBI:1438///3-Methylsulfanyl-Propionic Acid///Propanoic acid, 3-(methylthio)-///Propionic acid, 3-(methylthio)-///CAOMCZAIALVUPA-UHFFFAOYSA-N///3-(methyl-sulfanyl)-propanoic acid///T5887708///AC1Q4HDY///ACMC-209nn8///3(methylthio)propanoic acid///AC1L19IM///AC1Q5WG3///UNII-F523ALI47D///KSC498A3D///SCHEMBL342851///CHEMBL116212///F523ALI47D///Propanoic acid,3-(methylthio)-///CTK3J8031///HMDB01527///3-(Methylmercapto)propionic Acid///3-(Methylsulfanyl)propanoic acid #///ZINC1531044///EINECS 211-460-9///ANW-34914///AR-1G4753///LMFA01130006///AKOS000202219///MCULE-9550032941///VZ26103///AN-47076///OR021638///TL8004599///FT-0613814///M0811///C08276",null,13783,"CHEBI:49016///CHEBI:1438","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49016///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:1438","A thia fatty acid anion that is the conjugate base of 3-(methylthio)propionic acid.///A thia fatty acid acid consisting of propionic acid with a methylthio substituent at the 3-position; an intermediate in mammalian methionine metabolism in vitro. The simplest known phytotoxin, it is a blight-inducing toxin produced by the cassava pathogen Xanthomonas campestris manihotis.","C4H8O2S","HMDB01527","http://www.hmdb.ca/metabolites/HMDB01527",null,"InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",null,"C08276","http://www.genome.jp/dbget-bin/www_bget?C08276","LMFA01130006","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01130006","CPD-7672",120.024500496,"3-(Methylthio)propionic acid","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",0,1,0,563,"http://pubchem.ncbi.nlm.nih.gov/compound/563","chebi///lipidmaps///metacyc///hmdb","3-(Methylthio)propionic acid///4-Thiapentanoic acid///646-01-5///3-methylthiopropionate///3-methylthiopropionic acid///3-Methylmercaptopropionic Acid///4-Thiapentanoate///3-(Methylsulfanyl)propanoic acid///3-(methylthio)propionate///3-methyl-thiopropionic acid///3-(methylsulfanyl)propanoate///3-(Methylthio)propanoic acid///3-methylsulfanylpropanoic acid///CHEBI:1438///3-Methylsulfanyl-Propionic Acid///Propanoic acid, 3-(methylthio)-///Propionic acid, 3-(methylthio)-///CAOMCZAIALVUPA-UHFFFAOYSA-N///3-(methyl-sulfanyl)-propanoic acid///T5887708///AC1Q4HDY///ACMC-209nn8///3(methylthio)propanoic acid///AC1L19IM///AC1Q5WG3///UNII-F523ALI47D///KSC498A3D///SCHEMBL342851///CHEMBL116212///F523ALI47D///Propanoic acid,3-(methylthio)-///CTK3J8031///HMDB01527///3-(Methylmercapto)propionic Acid///3-(Methylsulfanyl)propanoic acid #///ZINC1531044///EINECS 211-460-9///ANW-34914///AR-1G4753///LMFA01130006///AKOS000202219///MCULE-9550032941///VZ26103///AN-47076///OR021638///TL8004599///FT-0613814///M0811///C08276",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.5150612,373179.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.688220977783203, 1398.1671142578125), (52.807044982910156, 1374.5211181640625), (55.93511962890625, 2007.0645751953125), (56.943122863769531, 5576.283203125), (56.965686798095703, 2672.114990234375), (57.943550109863281, 1496.850830078125), (65.039291381835938, 1680.06689453125), (67.054885864257812, 1364.0897216796875), (68.042427062988281, 1472.16796875), (68.345680236816406, 1610.4901123046875), (72.937835693359375, 19418.3203125), (73.938308715820312, 2318.41064453125), (74.464065551757812, 1676.537353515625), (74.953399658203125, 3888.45703125), (77.138565063476562, 1429.8465576171875), (81.071052551269531, 1530.5556640625), (84.960365295410156, 144280.1875), (90.948318481445312, 52912.609375), (91.054595947265625, 2777.86083984375), (91.948677062988281, 9794.48046875), (95.049507141113281, 9911.0693359375), (102.97073364257812, 33327.5703125), (108.95862579345703, 13089.55859375), (110.06038665771484, 8328.373046875), (116.97187042236328, 1970.522705078125), (118.94276428222656, 9710.51171875), (120.044677734375, 19479.76953125), (120.98152923583984, 6853.7314453125), (121.02863311767578, 140006.703125), (122.03199005126953, 3902.310546875), (125.96084594726562, 2050.6982421875), (136.95320129394531, 11687.4326171875), (138.03433227539062, 15474.541015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HZYCAKGEXXKCDM-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.138187280255,"HZYCAKGEXXKCDM-UHFFFAOYSA-N",46229,{"$nulls":3},"C4H8O2S","HMDB35646","http://www.hmdb.ca/metabolites/HMDB35646",null,"InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",{"$nulls":6},120.024500496,"Methyl (methylthio)acetate","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",0,1,0,85522,"http://pubchem.ncbi.nlm.nih.gov/compound/85522","hmdb","Methyl (methylthio)acetate///Methyl 2-(methylthio)acetate///16630-66-3///methyl 2-(methylsulfanyl)acetate///Methyl (methylithio)acetate///Methyl S-methylthioglycolate///methyl 2-methylsulfanylacetate///Acetic acid, (methylthio)-, methyl ester///HZYCAKGEXXKCDM-UHFFFAOYSA-N///Methyl (methylmercapto)acetate///ACMC-1C4WC///AC1L39NF///methyl (methylthio) acetate///methyl 3-methylthio acetate///UNII-GN58C28ML9///W400300_ALDRICH///359440_ALDRICH///AC1Q449J///GN58C28ML9///SCHEMBL1780903///69340_FLUKA///CTK4D2299///Methyl (methylsulfanyl)acetate #///AC1Q6030///ACT08734///ZINC4262387///EINECS 240-683-4///(Methylthio)acetic Acid Methyl Ester///AR-1J4443///ZINC04262387///AKOS005259026///methylsulfanyl-acetic acid methyl ester///TRA0082846///AJ-49887///AK-47927///AN-17480///OR012322///SC-20536///AB0129642///Acetic acid,2-(methylthio)-, methyl ester///DB-030006///KB-117057///TC-166309///FT-0637387///M2296///EN300-62323///X-4003///I09-1652",null,46229,{"$nulls":3},"C4H8O2S","HMDB35646","http://www.hmdb.ca/metabolites/HMDB35646",null,"InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",{"$nulls":6},120.024500496,"Methyl (methylthio)acetate","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",0,1,0,85522,"http://pubchem.ncbi.nlm.nih.gov/compound/85522","hmdb","Methyl (methylthio)acetate///Methyl 2-(methylthio)acetate///16630-66-3///methyl 2-(methylsulfanyl)acetate///Methyl (methylithio)acetate///Methyl S-methylthioglycolate///methyl 2-methylsulfanylacetate///Acetic acid, (methylthio)-, methyl ester///HZYCAKGEXXKCDM-UHFFFAOYSA-N///Methyl (methylmercapto)acetate///ACMC-1C4WC///AC1L39NF///methyl (methylthio) acetate///methyl 3-methylthio acetate///UNII-GN58C28ML9///W400300_ALDRICH///359440_ALDRICH///AC1Q449J///GN58C28ML9///SCHEMBL1780903///69340_FLUKA///CTK4D2299///Methyl (methylsulfanyl)acetate #///AC1Q6030///ACT08734///ZINC4262387///EINECS 240-683-4///(Methylthio)acetic Acid Methyl Ester///AR-1J4443///ZINC04262387///AKOS005259026///methylsulfanyl-acetic acid methyl ester///TRA0082846///AJ-49887///AK-47927///AN-17480///OR012322///SC-20536///AB0129642///Acetic acid,2-(methylthio)-, methyl ester///DB-030006///KB-117057///TC-166309///FT-0637387///M2296///EN300-62323///X-4003///I09-1652",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.5150612,373179.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.688220977783203, 1398.1671142578125), (52.807044982910156, 1374.5211181640625), (55.93511962890625, 2007.0645751953125), (56.943122863769531, 5576.283203125), (56.965686798095703, 2672.114990234375), (57.943550109863281, 1496.850830078125), (65.039291381835938, 1680.06689453125), (67.054885864257812, 1364.0897216796875), (68.042427062988281, 1472.16796875), (68.345680236816406, 1610.4901123046875), (72.937835693359375, 19418.3203125), (73.938308715820312, 2318.41064453125), (74.464065551757812, 1676.537353515625), (74.953399658203125, 3888.45703125), (77.138565063476562, 1429.8465576171875), (81.071052551269531, 1530.5556640625), (84.960365295410156, 144280.1875), (90.948318481445312, 52912.609375), (91.054595947265625, 2777.86083984375), (91.948677062988281, 9794.48046875), (95.049507141113281, 9911.0693359375), (102.97073364257812, 33327.5703125), (108.95862579345703, 13089.55859375), (110.06038665771484, 8328.373046875), (116.97187042236328, 1970.522705078125), (118.94276428222656, 9710.51171875), (120.044677734375, 19479.76953125), (120.98152923583984, 6853.7314453125), (121.02863311767578, 140006.703125), (122.03199005126953, 3902.310546875), (125.96084594726562, 2050.6982421875), (136.95320129394531, 11687.4326171875), (138.03433227539062, 15474.541015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LDTLDBDUBGAEDT-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.138187280255,"LDTLDBDUBGAEDT-UHFFFAOYSA-N",66752,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",{"$nulls":5},"CPD-16950",120.024500496,"METHYL 3-MERCAPTOPROPIONATE","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",0,1,0,18050,"http://pubchem.ncbi.nlm.nih.gov/compound/18050","metacyc","METHYL 3-MERCAPTOPROPIONATE///2935-90-2///Methyl 3-sulfanylpropanoate///Methyl3-mercaptopropionate///3-Mercaptopropionic acid methyl ester///Propanoic acid, 3-mercapto-, methyl ester///methyl 3-mercaptopropanoate///Propionic acid, 3-mercapto-, methyl ester///Methyl .beta.-mercaptopropionate///HSDB 5905///LDTLDBDUBGAEDT-UHFFFAOYSA-N///EINECS 220-912-4///NSC 137814///methyl-mercaptopropanoate///DSSTox_CID_7509///ACMC-209h8g///methyl-3-mercaptopropanoate///UNII-V920F0BCRZ///methyl 3-mercaptopropionoate///Methyl 3-sulphanylpropanoate///DSSTox_RID_78480///methyl 3 -mercaptopropanoate///methyl 3-mercapto-propionate///V920F0BCRZ///DSSTox_GSID_27509///Methyl-3-mercapto propionate///Methyl beta-mercaptopropionate///Methyl 3-sulfanylpropanoate #///SCHEMBL162344///108987_ALDRICH///3-mercaptopropionic acid methyl///AC1L2B92///Jsp005590///CHEMBL3188420///CTK3J0009///LDTLDBDUBGAEDT-UHFFFAOYSA-///ZINC3860879///Tox21_200030///ANW-26606///NSC137814///ZINC03860879///3-mercapto-propionic acid methyl ester///3-mercaptopropionic acid, methyl ester///AKOS009031173///MCULE-1695345183///NSC-137814///RP19380///TRA0055252///NCGC00248499-01///NCGC00257584-01///AN-20199///BC219495///KB-54157///OR021637///OR254013///Propanoic acid,3-mercapto-, methyl ester///CAS-2935-90-2///LS-121512///TR-012791///FT-0628568///LT02056497///M1434///V4531///Propionic acid, 3-mercapto-, methyl ester (8CI)///I09-1123///Q-200382///F0001-0912///InChI=1/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3",null,66752,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",{"$nulls":5},"CPD-16950",120.024500496,"METHYL 3-MERCAPTOPROPIONATE","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",0,1,0,18050,"http://pubchem.ncbi.nlm.nih.gov/compound/18050","metacyc","METHYL 3-MERCAPTOPROPIONATE///2935-90-2///Methyl 3-sulfanylpropanoate///Methyl3-mercaptopropionate///3-Mercaptopropionic acid methyl ester///Propanoic acid, 3-mercapto-, methyl ester///methyl 3-mercaptopropanoate///Propionic acid, 3-mercapto-, methyl ester///Methyl .beta.-mercaptopropionate///HSDB 5905///LDTLDBDUBGAEDT-UHFFFAOYSA-N///EINECS 220-912-4///NSC 137814///methyl-mercaptopropanoate///DSSTox_CID_7509///ACMC-209h8g///methyl-3-mercaptopropanoate///UNII-V920F0BCRZ///methyl 3-mercaptopropionoate///Methyl 3-sulphanylpropanoate///DSSTox_RID_78480///methyl 3 -mercaptopropanoate///methyl 3-mercapto-propionate///V920F0BCRZ///DSSTox_GSID_27509///Methyl-3-mercapto propionate///Methyl beta-mercaptopropionate///Methyl 3-sulfanylpropanoate #///SCHEMBL162344///108987_ALDRICH///3-mercaptopropionic acid methyl///AC1L2B92///Jsp005590///CHEMBL3188420///CTK3J0009///LDTLDBDUBGAEDT-UHFFFAOYSA-///ZINC3860879///Tox21_200030///ANW-26606///NSC137814///ZINC03860879///3-mercapto-propionic acid methyl ester///3-mercaptopropionic acid, methyl ester///AKOS009031173///MCULE-1695345183///NSC-137814///RP19380///TRA0055252///NCGC00248499-01///NCGC00257584-01///AN-20199///BC219495///KB-54157///OR021637///OR254013///Propanoic acid,3-mercapto-, methyl ester///CAS-2935-90-2///LS-121512///TR-012791///FT-0628568///LT02056497///M1434///V4531///Propionic acid, 3-mercapto-, methyl ester (8CI)///I09-1123///Q-200382///F0001-0912///InChI=1/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.5150612,373179.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.688220977783203, 1398.1671142578125), (52.807044982910156, 1374.5211181640625), (55.93511962890625, 2007.0645751953125), (56.943122863769531, 5576.283203125), (56.965686798095703, 2672.114990234375), (57.943550109863281, 1496.850830078125), (65.039291381835938, 1680.06689453125), (67.054885864257812, 1364.0897216796875), (68.042427062988281, 1472.16796875), (68.345680236816406, 1610.4901123046875), (72.937835693359375, 19418.3203125), (73.938308715820312, 2318.41064453125), (74.464065551757812, 1676.537353515625), (74.953399658203125, 3888.45703125), (77.138565063476562, 1429.8465576171875), (81.071052551269531, 1530.5556640625), (84.960365295410156, 144280.1875), (90.948318481445312, 52912.609375), (91.054595947265625, 2777.86083984375), (91.948677062988281, 9794.48046875), (95.049507141113281, 9911.0693359375), (102.97073364257812, 33327.5703125), (108.95862579345703, 13089.55859375), (110.06038665771484, 8328.373046875), (116.97187042236328, 1970.522705078125), (118.94276428222656, 9710.51171875), (120.044677734375, 19479.76953125), (120.98152923583984, 6853.7314453125), (121.02863311767578, 140006.703125), (122.03199005126953, 3902.310546875), (125.96084594726562, 2050.6982421875), (136.95320129394531, 11687.4326171875), (138.03433227539062, 15474.541015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DTRIDVOOPAQEEL-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.138187280255,"DTRIDVOOPAQEEL-UHFFFAOYSA-N",25117,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N",{"$nulls":5},"CPD-16589",120.024500496,"4-Mercaptobutyric acid","InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N",0,1,0,25700,"http://pubchem.ncbi.nlm.nih.gov/compound/25700","metacyc","4-Mercaptobutyric acid///13095-73-3///Butanoic acid, 4-mercapto-///GMBA///delta-Mercaptobutyricacid///gamma-Mercaptobutyric acid///4-Mercaptobutanoic acid///CHEMBL1076479///BUTYRIC ACID, 4-MERCAPTO-///EINECS 236-013-5///BRN 0773863///4-Thiobutyric Acid///4-sulfanylbutanoic acid///Butanoic acid,4-mercapto-///SCHEMBL37529///AC1L19K9///CTK4B7004///DTRIDVOOPAQEEL-UHFFFAOYSA-N///13095-66-4 (Parent)///ZINC5112980///7264AF///BDBM50311532///AKOS009075879///4-Mercaptobutyric acid, technical grade///KB191261///LP061312///LS-48095///KB-192997///TX-012058///AM20080221///FT-0671084///4-03-00-00777 (Beilstein Handbook Reference)",null,25117,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N",{"$nulls":5},"CPD-16589",120.024500496,"4-Mercaptobutyric acid","InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N",0,1,0,25700,"http://pubchem.ncbi.nlm.nih.gov/compound/25700","metacyc","4-Mercaptobutyric acid///13095-73-3///Butanoic acid, 4-mercapto-///GMBA///delta-Mercaptobutyricacid///gamma-Mercaptobutyric acid///4-Mercaptobutanoic acid///CHEMBL1076479///BUTYRIC ACID, 4-MERCAPTO-///EINECS 236-013-5///BRN 0773863///4-Thiobutyric Acid///4-sulfanylbutanoic acid///Butanoic acid,4-mercapto-///SCHEMBL37529///AC1L19K9///CTK4B7004///DTRIDVOOPAQEEL-UHFFFAOYSA-N///13095-66-4 (Parent)///ZINC5112980///7264AF///BDBM50311532///AKOS009075879///4-Mercaptobutyric acid, technical grade///KB191261///LP061312///LS-48095///KB-192997///TX-012058///AM20080221///FT-0671084///4-03-00-00777 (Beilstein Handbook Reference)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.5150612,373179.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.688220977783203, 1398.1671142578125), (52.807044982910156, 1374.5211181640625), (55.93511962890625, 2007.0645751953125), (56.943122863769531, 5576.283203125), (56.965686798095703, 2672.114990234375), (57.943550109863281, 1496.850830078125), (65.039291381835938, 1680.06689453125), (67.054885864257812, 1364.0897216796875), (68.042427062988281, 1472.16796875), (68.345680236816406, 1610.4901123046875), (72.937835693359375, 19418.3203125), (73.938308715820312, 2318.41064453125), (74.464065551757812, 1676.537353515625), (74.953399658203125, 3888.45703125), (77.138565063476562, 1429.8465576171875), (81.071052551269531, 1530.5556640625), (84.960365295410156, 144280.1875), (90.948318481445312, 52912.609375), (91.054595947265625, 2777.86083984375), (91.948677062988281, 9794.48046875), (95.049507141113281, 9911.0693359375), (102.97073364257812, 33327.5703125), (108.95862579345703, 13089.55859375), (110.06038665771484, 8328.373046875), (116.97187042236328, 1970.522705078125), (118.94276428222656, 9710.51171875), (120.044677734375, 19479.76953125), (120.98152923583984, 6853.7314453125), (121.02863311767578, 140006.703125), (122.03199005126953, 3902.310546875), (125.96084594726562, 2050.6982421875), (136.95320129394531, 11687.4326171875), (138.03433227539062, 15474.541015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_MGHNDJJPPOAIHK-UHFFFAOYSA-N.h5",3,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000313113266441,"MGHNDJJPPOAIHK-UHFFFAOYSA-N",73888,"CHEBI:33053","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33053",null,"C9H7",{"$nulls":3},"InChI=1S/C9H7/c1-2-5-9-7-3-6-8(9)4-1/h1-7H","MGHNDJJPPOAIHK-UHFFFAOYSA-N",{"$nulls":6},115.054775224,"1H-inden-1-yl","InChI=1S/C9H7/c1-2-5-9-7-3-6-8(9)4-1/h1-7H","MGHNDJJPPOAIHK-UHFFFAOYSA-N","InChI=1S/C9H7/c1-2-5-9-7-3-6-8(9)4-1/h1-7H","MGHNDJJPPOAIHK-UHFFFAOYSA-N",1,1,0,5374393,"http://pubchem.ncbi.nlm.nih.gov/compound/5374393","chebi","1H-inden-1-yl///CHEBI:33053///1H-Indene-1-ylradical///AC1NT1VZ",null,73888,"CHEBI:33053","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33053",null,"C9H7",{"$nulls":3},"InChI=1S/C9H7/c1-2-5-9-7-3-6-8(9)4-1/h1-7H","MGHNDJJPPOAIHK-UHFFFAOYSA-N",{"$nulls":6},115.054775224,"1H-inden-1-yl","InChI=1S/C9H7/c1-2-5-9-7-3-6-8(9)4-1/h1-7H","MGHNDJJPPOAIHK-UHFFFAOYSA-N","InChI=1S/C9H7/c1-2-5-9-7-3-6-8(9)4-1/h1-7H","MGHNDJJPPOAIHK-UHFFFAOYSA-N",1,1,0,5374393,"http://pubchem.ncbi.nlm.nih.gov/compound/5374393","chebi","1H-inden-1-yl///CHEBI:33053///1H-Indene-1-ylradical///AC1NT1VZ",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.5150612,373179.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.688220977783203, 1398.1671142578125), (52.807044982910156, 1374.5211181640625), (55.93511962890625, 2007.0645751953125), (56.943122863769531, 5576.283203125), (56.965686798095703, 2672.114990234375), (57.943550109863281, 1496.850830078125), (65.039291381835938, 1680.06689453125), (67.054885864257812, 1364.0897216796875), (68.042427062988281, 1472.16796875), (68.345680236816406, 1610.4901123046875), (72.937835693359375, 19418.3203125), (73.938308715820312, 2318.41064453125), (74.464065551757812, 1676.537353515625), (74.953399658203125, 3888.45703125), (77.138565063476562, 1429.8465576171875), (81.071052551269531, 1530.5556640625), (84.960365295410156, 144280.1875), (90.948318481445312, 52912.609375), (91.054595947265625, 2777.86083984375), (91.948677062988281, 9794.48046875), (95.049507141113281, 9911.0693359375), (102.97073364257812, 33327.5703125), (108.95862579345703, 13089.55859375), (110.06038665771484, 8328.373046875), (116.97187042236328, 1970.522705078125), (118.94276428222656, 9710.51171875), (120.044677734375, 19479.76953125), (120.98152923583984, 6853.7314453125), (121.02863311767578, 140006.703125), (122.03199005126953, 3902.310546875), (125.96084594726562, 2050.6982421875), (136.95320129394531, 11687.4326171875), (138.03433227539062, 15474.541015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FTWHFXMUJQRNBK-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.71129503785E-6,"d":"2.71E-06"},"FTWHFXMUJQRNBK-UHFFFAOYSA-N",31719,{"$nulls":3},"C5H9NO2","HMDB30409","http://www.hmdb.ca/metabolites/HMDB30409",null,"InChI=1S/C5H9NO2/c1-4(2-3-6)5(7)8/h1-3,6H2,(H,7,8)","FTWHFXMUJQRNBK-UHFFFAOYSA-N",{"$nulls":6},115.063328528,"4-amino-2-methylenebutanoic acid","InChI=1S/C5H9NO2/c1-4(2-3-6)5(7)8/h1-3,6H2,(H,7,8)","FTWHFXMUJQRNBK-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c1-4(2-3-6)5(7)8/h1-3,6H2,(H,7,8)","FTWHFXMUJQRNBK-UHFFFAOYSA-N",0,1,0,5318003,"http://pubchem.ncbi.nlm.nih.gov/compound/5318003","hmdb","4-amino-2-methylenebutanoic acid///4-amino-2-methylidenebutanoic acid///Butanoic acid, 4-amino-2-methylene-///65370-67-4///AC1NSW8O///SCHEMBL22213///2-(2-Aminoethyl)acrylic acid///CTK1J7069///AKOS006342414///OR320539",null,31719,{"$nulls":3},"C5H9NO2","HMDB30409","http://www.hmdb.ca/metabolites/HMDB30409",null,"InChI=1S/C5H9NO2/c1-4(2-3-6)5(7)8/h1-3,6H2,(H,7,8)","FTWHFXMUJQRNBK-UHFFFAOYSA-N",{"$nulls":6},115.063328528,"4-amino-2-methylenebutanoic acid","InChI=1S/C5H9NO2/c1-4(2-3-6)5(7)8/h1-3,6H2,(H,7,8)","FTWHFXMUJQRNBK-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c1-4(2-3-6)5(7)8/h1-3,6H2,(H,7,8)","FTWHFXMUJQRNBK-UHFFFAOYSA-N",0,1,0,5318003,"http://pubchem.ncbi.nlm.nih.gov/compound/5318003","hmdb","4-amino-2-methylenebutanoic acid///4-amino-2-methylidenebutanoic acid///Butanoic acid, 4-amino-2-methylene-///65370-67-4///AC1NSW8O///SCHEMBL22213///2-(2-Aminoethyl)acrylic acid///CTK1J7069///AKOS006342414///OR320539",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.5150612,373179.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.688220977783203, 1398.1671142578125), (52.807044982910156, 1374.5211181640625), (55.93511962890625, 2007.0645751953125), (56.943122863769531, 5576.283203125), (56.965686798095703, 2672.114990234375), (57.943550109863281, 1496.850830078125), (65.039291381835938, 1680.06689453125), (67.054885864257812, 1364.0897216796875), (68.042427062988281, 1472.16796875), (68.345680236816406, 1610.4901123046875), (72.937835693359375, 19418.3203125), (73.938308715820312, 2318.41064453125), (74.464065551757812, 1676.537353515625), (74.953399658203125, 3888.45703125), (77.138565063476562, 1429.8465576171875), (81.071052551269531, 1530.5556640625), (84.960365295410156, 144280.1875), (90.948318481445312, 52912.609375), (91.054595947265625, 2777.86083984375), (91.948677062988281, 9794.48046875), (95.049507141113281, 9911.0693359375), (102.97073364257812, 33327.5703125), (108.95862579345703, 13089.55859375), (110.06038665771484, 8328.373046875), (116.97187042236328, 1970.522705078125), (118.94276428222656, 9710.51171875), (120.044677734375, 19479.76953125), (120.98152923583984, 6853.7314453125), (121.02863311767578, 140006.703125), (122.03199005126953, 3902.310546875), (125.96084594726562, 2050.6982421875), (136.95320129394531, 11687.4326171875), (138.03433227539062, 15474.541015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ONIBWKKTOPOVIA-BYPYZUCNSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.58187795662e-07,"d":"3.58E-07"},"ONIBWKKTOPOVIA-BYPYZUCNSA-N",88580,"CHEBI:17203///CHEBI:32864///CHEBI:32862","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17203///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32864///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32862","An optically active form of prolinate having L-configuration.///An optically active form of prolinium having L-configuration.///Pyrrolidine in which the pro-S hydrogen at position 2 is substituted by a carboxylic acid group. L-Proline is the only one of the twenty DNA-encoded amino acids which has a secondary amino group alpha to the carboxyl group. It is an essential component of collagen and is important for proper functioning of joints and tendons. It also helps maintain and strengthen heart muscles.","C5H9NO2","HMDB00162","http://www.hmdb.ca/metabolites/HMDB00162",null,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1","ONIBWKKTOPOVIA-BYPYZUCNSA-N",null,"C00148","http://www.genome.jp/dbget-bin/www_bget?C00148",null,null,"PRO",115.063328528,"L-proline","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)","ONIBWKKTOPOVIA-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1","ONIBWKKTOPOVIA-BYPYZUCNSA-N",0,1,0,145742,"http://pubchem.ncbi.nlm.nih.gov/compound/145742","chebi///wikidata///metacyc///hmdb","L-proline///147-85-3///L-(-)-Proline///proline///(S)-Pyrrolidine-2-carboxylic acid///(-)-(S)-Proline///(-)-Proline///2-pyrrolidinecarboxylic acid///(S)-2-Pyrrolidinecarboxylic acid///(-)-2-Pyrrolidinecarboxylic acid///Prolinum///(S)-Proline///Proline, L-///(2S)-pyrrolidine-2-carboxylic acid///L-Pyrrolidine-2-carboxylic acid///prolina///L-alpha-Pyrrolidinecarboxylic acid///(S)-2-Carboxypyrrolidine///L-Prolin///Prolinum [Latin]///Prolina [Spanish]///(L)-PROLINE///Proline (VAN)///H-Pro-OH///Proline [USAN:INN]///(S)-(-)-Proline///2-Pyrrolidinecarboxylic acid, (S)-///FEMA Number 3319///PRO (IUPAC abbreviation)///FEMA No. 3319///CB 1707///HSDB 1210///UNII-9DLQ4CIU6V///Carboxypyrrolidine///AI3-26710///CHEMBL54922///Proline (USP)///L-Proline-15N///AmbotzHAA1126///CHEBI:17203///2-Pyrrolidinecarboxylate///EINECS 205-702-2///NSC 46703///bmse000047///L-(2,3-3H)Proline///(S)-2-Pyrralidinecarboxylate///(S)-2-Pyrrolidinecarboxylate///(-)-2-Pyrrolidinecarboxylate///P5607_SIGMA///P8865_SIGMA",null,88580,"CHEBI:17203///CHEBI:32864///CHEBI:32862","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17203///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32864///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32862","An optically active form of prolinate having L-configuration.///An optically active form of prolinium having L-configuration.///Pyrrolidine in which the pro-S hydrogen at position 2 is substituted by a carboxylic acid group. L-Proline is the only one of the twenty DNA-encoded amino acids which has a secondary amino group alpha to the carboxyl group. It is an essential component of collagen and is important for proper functioning of joints and tendons. It also helps maintain and strengthen heart muscles.","C5H9NO2","HMDB00162","http://www.hmdb.ca/metabolites/HMDB00162",null,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1","ONIBWKKTOPOVIA-BYPYZUCNSA-N",null,"C00148","http://www.genome.jp/dbget-bin/www_bget?C00148",null,null,"PRO",115.063328528,"L-proline","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)","ONIBWKKTOPOVIA-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1","ONIBWKKTOPOVIA-BYPYZUCNSA-N",0,1,0,145742,"http://pubchem.ncbi.nlm.nih.gov/compound/145742","chebi///wikidata///metacyc///hmdb","L-proline///147-85-3///L-(-)-Proline///proline///(S)-Pyrrolidine-2-carboxylic acid///(-)-(S)-Proline///(-)-Proline///2-pyrrolidinecarboxylic acid///(S)-2-Pyrrolidinecarboxylic acid///(-)-2-Pyrrolidinecarboxylic acid///Prolinum///(S)-Proline///Proline, L-///(2S)-pyrrolidine-2-carboxylic acid///L-Pyrrolidine-2-carboxylic acid///prolina///L-alpha-Pyrrolidinecarboxylic acid///(S)-2-Carboxypyrrolidine///L-Prolin///Prolinum [Latin]///Prolina [Spanish]///(L)-PROLINE///Proline (VAN)///H-Pro-OH///Proline [USAN:INN]///(S)-(-)-Proline///2-Pyrrolidinecarboxylic acid, (S)-///FEMA Number 3319///PRO (IUPAC abbreviation)///FEMA No. 3319///CB 1707///HSDB 1210///UNII-9DLQ4CIU6V///Carboxypyrrolidine///AI3-26710///CHEMBL54922///Proline (USP)///L-Proline-15N///AmbotzHAA1126///CHEBI:17203///2-Pyrrolidinecarboxylate///EINECS 205-702-2///NSC 46703///bmse000047///L-(2,3-3H)Proline///(S)-2-Pyrralidinecarboxylate///(S)-2-Pyrrolidinecarboxylate///(-)-2-Pyrrolidinecarboxylate///P5607_SIGMA///P8865_SIGMA",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.5150612,373179.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.688220977783203, 1398.1671142578125), (52.807044982910156, 1374.5211181640625), (55.93511962890625, 2007.0645751953125), (56.943122863769531, 5576.283203125), (56.965686798095703, 2672.114990234375), (57.943550109863281, 1496.850830078125), (65.039291381835938, 1680.06689453125), (67.054885864257812, 1364.0897216796875), (68.042427062988281, 1472.16796875), (68.345680236816406, 1610.4901123046875), (72.937835693359375, 19418.3203125), (73.938308715820312, 2318.41064453125), (74.464065551757812, 1676.537353515625), (74.953399658203125, 3888.45703125), (77.138565063476562, 1429.8465576171875), (81.071052551269531, 1530.5556640625), (84.960365295410156, 144280.1875), (90.948318481445312, 52912.609375), (91.054595947265625, 2777.86083984375), (91.948677062988281, 9794.48046875), (95.049507141113281, 9911.0693359375), (102.97073364257812, 33327.5703125), (108.95862579345703, 13089.55859375), (110.06038665771484, 8328.373046875), (116.97187042236328, 1970.522705078125), (118.94276428222656, 9710.51171875), (120.044677734375, 19479.76953125), (120.98152923583984, 6853.7314453125), (121.02863311767578, 140006.703125), (122.03199005126953, 3902.310546875), (125.96084594726562, 2050.6982421875), (136.95320129394531, 11687.4326171875), (138.03433227539062, 15474.541015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ONIBWKKTOPOVIA-SCSAIBSYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.58187795662e-07,"d":"3.58E-07"},"ONIBWKKTOPOVIA-SCSAIBSYSA-N",88587,"CHEBI:16313///CHEBI:32867///CHEBI:57726///CHEBI:60039///CHEBI:32868","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16313///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32867///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57726///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60039///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32868","The D-enantiomer of proline.///The zwitterion formed from L-proline by proton transfer from the carboxy group to the ring nitrogen. It is the predominant species at physiological pH.///An optically active form of prolinium having D-configuration.///An optically active form of prolinate having D-configuration.///A D-alpha-amino acid zwitterion that is D-proline in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3.","C5H9NO2","HMDB03411","http://www.hmdb.ca/metabolites/HMDB03411",null,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1","ONIBWKKTOPOVIA-SCSAIBSYSA-N",null,"C00763","http://www.genome.jp/dbget-bin/www_bget?C00763",null,null,"D-PROLINE",115.063328528,"D-proline","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)","ONIBWKKTOPOVIA-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1","ONIBWKKTOPOVIA-SCSAIBSYSA-N",0,1,0,8988,"http://pubchem.ncbi.nlm.nih.gov/compound/8988","chebi///wikidata///metacyc///hmdb","D-proline///344-25-2///(R)-pyrrolidine-2-carboxylic acid///(2R)-pyrrolidine-2-carboxylic acid///H-D-Pro-OH///D-(+)-Proline///D-Pro///proline///R-Proline///D-Prolin///d(+)-proline///d-2-pyrrolidinecarboxylic acid///R)-2-Carboxypyrrolidine///(R)-PROLINE///(2R)-2-Carboxypyrrolidine///(R)-pyrrolidine-2-carboxylate///CHEBI:16313///(R)-2-CARBOXYPYRROLIDINE///MFCD00064317///SBB006712///D-Pyrrolidine-2-carboxylic acid///(2R)-pyrrolidine-2-carboxylate///(D)-proline///7005-20-1///H-Pros-OH///PubChem10979///AC1Q5QVZ///D-PRO-OH///AC1L1S2V///AC1Q71DR///NCIStruc1_001918///NCIStruc2_000132///SCHEMBL65555///KSC491O5P///(+)-(R)-PROLINE///(R)-(+)-PROLINE///CHEMBL80257///858919_ALDRICH///GTPL4676///Jsp006244///81705_FLUKA///CTK3J1757///HMDB03411///ONIBWKKTOPOVIA-SCSAIBSYSA-N///ZINC895071///pyrrolidine-2-(R)-carboxylic acid///ACT05623///NCI97923///EINECS 206-452-7///ANW-27871",null,88587,"CHEBI:16313///CHEBI:32867///CHEBI:57726///CHEBI:60039///CHEBI:32868","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16313///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32867///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57726///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60039///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32868","The D-enantiomer of proline.///The zwitterion formed from L-proline by proton transfer from the carboxy group to the ring nitrogen. It is the predominant species at physiological pH.///An optically active form of prolinium having D-configuration.///An optically active form of prolinate having D-configuration.///A D-alpha-amino acid zwitterion that is D-proline in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3.","C5H9NO2","HMDB03411","http://www.hmdb.ca/metabolites/HMDB03411",null,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1","ONIBWKKTOPOVIA-SCSAIBSYSA-N",null,"C00763","http://www.genome.jp/dbget-bin/www_bget?C00763",null,null,"D-PROLINE",115.063328528,"D-proline","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)","ONIBWKKTOPOVIA-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1","ONIBWKKTOPOVIA-SCSAIBSYSA-N",0,1,0,8988,"http://pubchem.ncbi.nlm.nih.gov/compound/8988","chebi///wikidata///metacyc///hmdb","D-proline///344-25-2///(R)-pyrrolidine-2-carboxylic acid///(2R)-pyrrolidine-2-carboxylic acid///H-D-Pro-OH///D-(+)-Proline///D-Pro///proline///R-Proline///D-Prolin///d(+)-proline///d-2-pyrrolidinecarboxylic acid///R)-2-Carboxypyrrolidine///(R)-PROLINE///(2R)-2-Carboxypyrrolidine///(R)-pyrrolidine-2-carboxylate///CHEBI:16313///(R)-2-CARBOXYPYRROLIDINE///MFCD00064317///SBB006712///D-Pyrrolidine-2-carboxylic acid///(2R)-pyrrolidine-2-carboxylate///(D)-proline///7005-20-1///H-Pros-OH///PubChem10979///AC1Q5QVZ///D-PRO-OH///AC1L1S2V///AC1Q71DR///NCIStruc1_001918///NCIStruc2_000132///SCHEMBL65555///KSC491O5P///(+)-(R)-PROLINE///(R)-(+)-PROLINE///CHEMBL80257///858919_ALDRICH///GTPL4676///Jsp006244///81705_FLUKA///CTK3J1757///HMDB03411///ONIBWKKTOPOVIA-SCSAIBSYSA-N///ZINC895071///pyrrolidine-2-(R)-carboxylic acid///ACT05623///NCI97923///EINECS 206-452-7///ANW-27871",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.5150612,373179.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.688220977783203, 1398.1671142578125), (52.807044982910156, 1374.5211181640625), (55.93511962890625, 2007.0645751953125), (56.943122863769531, 5576.283203125), (56.965686798095703, 2672.114990234375), (57.943550109863281, 1496.850830078125), (65.039291381835938, 1680.06689453125), (67.054885864257812, 1364.0897216796875), (68.042427062988281, 1472.16796875), (68.345680236816406, 1610.4901123046875), (72.937835693359375, 19418.3203125), (73.938308715820312, 2318.41064453125), (74.464065551757812, 1676.537353515625), (74.953399658203125, 3888.45703125), (77.138565063476562, 1429.8465576171875), (81.071052551269531, 1530.5556640625), (84.960365295410156, 144280.1875), (90.948318481445312, 52912.609375), (91.054595947265625, 2777.86083984375), (91.948677062988281, 9794.48046875), (95.049507141113281, 9911.0693359375), (102.97073364257812, 33327.5703125), (108.95862579345703, 13089.55859375), (110.06038665771484, 8328.373046875), (116.97187042236328, 1970.522705078125), (118.94276428222656, 9710.51171875), (120.044677734375, 19479.76953125), (120.98152923583984, 6853.7314453125), (121.02863311767578, 140006.703125), (122.03199005126953, 3902.310546875), (125.96084594726562, 2050.6982421875), (136.95320129394531, 11687.4326171875), (138.03433227539062, 15474.541015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UGVVZFVORJSZDD-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.14658354486e-07,"d":"3.15E-07"},"UGVVZFVORJSZDD-UHFFFAOYSA-N",167138,null,null,"No description","C5H9NO2",{"$nulls":3},"InChI=1S/C5H9NO2/c7-3-4-1-5(8)2-6-4/h3-6,8H,1-2H2","UGVVZFVORJSZDD-UHFFFAOYSA-N",{"$nulls":6},115.063328528,"Untitled","InChI=1S/C5H9NO2/c7-3-4-1-5(8)2-6-4/h3-6,8H,1-2H2","UGVVZFVORJSZDD-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c7-3-4-1-5(8)2-6-4/h3-6,8H,1-2H2","UGVVZFVORJSZDD-UHFFFAOYSA-N",0,0,0,{"$nulls":5},167138,null,null,"No description","C5H9NO2",{"$nulls":3},"InChI=1S/C5H9NO2/c7-3-4-1-5(8)2-6-4/h3-6,8H,1-2H2","UGVVZFVORJSZDD-UHFFFAOYSA-N",{"$nulls":6},115.063328528,"Untitled","InChI=1S/C5H9NO2/c7-3-4-1-5(8)2-6-4/h3-6,8H,1-2H2","UGVVZFVORJSZDD-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c7-3-4-1-5(8)2-6-4/h3-6,8H,1-2H2","UGVVZFVORJSZDD-UHFFFAOYSA-N",0,0,0,{"$nulls":5},704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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[138,1.5150612,373179.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.688220977783203, 1398.1671142578125), (52.807044982910156, 1374.5211181640625), (55.93511962890625, 2007.0645751953125), (56.943122863769531, 5576.283203125), (56.965686798095703, 2672.114990234375), (57.943550109863281, 1496.850830078125), (65.039291381835938, 1680.06689453125), (67.054885864257812, 1364.0897216796875), (68.042427062988281, 1472.16796875), (68.345680236816406, 1610.4901123046875), (72.937835693359375, 19418.3203125), (73.938308715820312, 2318.41064453125), (74.464065551757812, 1676.537353515625), (74.953399658203125, 3888.45703125), (77.138565063476562, 1429.8465576171875), (81.071052551269531, 1530.5556640625), (84.960365295410156, 144280.1875), (90.948318481445312, 52912.609375), (91.054595947265625, 2777.86083984375), (91.948677062988281, 9794.48046875), (95.049507141113281, 9911.0693359375), (102.97073364257812, 33327.5703125), (108.95862579345703, 13089.55859375), (110.06038665771484, 8328.373046875), (116.97187042236328, 1970.522705078125), (118.94276428222656, 9710.51171875), (120.044677734375, 19479.76953125), (120.98152923583984, 6853.7314453125), (121.02863311767578, 140006.703125), (122.03199005126953, 3902.310546875), (125.96084594726562, 2050.6982421875), (136.95320129394531, 11687.4326171875), (138.03433227539062, 15474.541015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JKKHZEVHQJZTNQ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.30588323528E-6,"d":"1.31E-06"},"JKKHZEVHQJZTNQ-UHFFFAOYSA-N",188950,null,null,"No description","C5H9NO2",{"$nulls":3},"InChI=1S/C5H9NO2/c1-4(7)5(8)6(2)3/h1-3H3","JKKHZEVHQJZTNQ-UHFFFAOYSA-N",{"$nulls":6},115.063328528,"Untitled","InChI=1S/C5H9NO2/c1-4(7)5(8)6(2)3/h1-3H3","JKKHZEVHQJZTNQ-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c1-4(7)5(8)6(2)3/h1-3H3","JKKHZEVHQJZTNQ-UHFFFAOYSA-N",0,0,0,{"$nulls":5},188950,null,null,"No description","C5H9NO2",{"$nulls":3},"InChI=1S/C5H9NO2/c1-4(7)5(8)6(2)3/h1-3H3","JKKHZEVHQJZTNQ-UHFFFAOYSA-N",{"$nulls":6},115.063328528,"Untitled","InChI=1S/C5H9NO2/c1-4(7)5(8)6(2)3/h1-3H3","JKKHZEVHQJZTNQ-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c1-4(7)5(8)6(2)3/h1-3H3","JKKHZEVHQJZTNQ-UHFFFAOYSA-N",0,0,0,{"$nulls":5},704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.5150612,373179.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.688220977783203, 1398.1671142578125), (52.807044982910156, 1374.5211181640625), (55.93511962890625, 2007.0645751953125), (56.943122863769531, 5576.283203125), (56.965686798095703, 2672.114990234375), (57.943550109863281, 1496.850830078125), (65.039291381835938, 1680.06689453125), (67.054885864257812, 1364.0897216796875), (68.042427062988281, 1472.16796875), (68.345680236816406, 1610.4901123046875), (72.937835693359375, 19418.3203125), (73.938308715820312, 2318.41064453125), (74.464065551757812, 1676.537353515625), (74.953399658203125, 3888.45703125), (77.138565063476562, 1429.8465576171875), (81.071052551269531, 1530.5556640625), (84.960365295410156, 144280.1875), (90.948318481445312, 52912.609375), (91.054595947265625, 2777.86083984375), (91.948677062988281, 9794.48046875), (95.049507141113281, 9911.0693359375), (102.97073364257812, 33327.5703125), (108.95862579345703, 13089.55859375), (110.06038665771484, 8328.373046875), (116.97187042236328, 1970.522705078125), (118.94276428222656, 9710.51171875), (120.044677734375, 19479.76953125), (120.98152923583984, 6853.7314453125), (121.02863311767578, 140006.703125), (122.03199005126953, 3902.310546875), (125.96084594726562, 2050.6982421875), (136.95320129394531, 11687.4326171875), (138.03433227539062, 15474.541015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WNNNWFKQCKFSDK-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.71129503785E-6,"d":"2.71E-06"},"WNNNWFKQCKFSDK-UHFFFAOYSA-N",135603,{"$nulls":3},"C5H9NO2",{"$nulls":3},"InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)","WNNNWFKQCKFSDK-UHFFFAOYSA-N",{"$nulls":6},115.063328528,"2-aminopent-4-enoic acid","InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)","WNNNWFKQCKFSDK-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)","WNNNWFKQCKFSDK-UHFFFAOYSA-N",0,1,0,14044,"http://pubchem.ncbi.nlm.nih.gov/compound/14044","wikidata","2-aminopent-4-enoic acid///7685-44-1///DL-Allylglycine///2-Amino-4-pentenoic acid///dl-c-Allylglycine///DL-2-Allylglycine///Dl-2-Amino-4-Pentenoic Acid///4-Pentenoic acid, 2-amino-///ALLYLGLYCINE///1069-48-3///D-Allylglycine///dl-2-Amino-1-pentenoic acid///WNNNWFKQCKFSDK-UHFFFAOYSA-N///2-Allyl-L-glycine///2-Amino-4-pentanoic acid///ACMC-209tv7///SCHEMBL44428///A8378_SIGMA///DL-2-Aminopent-4-enoic acid///AC1Q508X///CTK0G3168///AC1L2308///DL-2-AMINO-4-PENTENOICACID///NSC20898///NSC70870///(+/-)-2-Amino-4-pentenoic acid///EINECS 231-689-8///ANW-54684///NSC 20898///NSC-20898///NSC-70870///AKOS000197494///AKOS016842838///MCULE-8721864064///NE32636///VZ23788///4-Pentenoic acid, 2-amino-, (+/-)-///AK-40027///AM003797///AN-25181///AN-48384///BP-12843///SC-10030///AB0049426///AI3-52415///LS-187035///LS-187652///TR-032321///4-Pentenoic acid, 2-amino-, (.+/-.)-///4CH-018013",null,135603,{"$nulls":3},"C5H9NO2",{"$nulls":3},"InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)","WNNNWFKQCKFSDK-UHFFFAOYSA-N",{"$nulls":6},115.063328528,"2-aminopent-4-enoic acid","InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)","WNNNWFKQCKFSDK-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)","WNNNWFKQCKFSDK-UHFFFAOYSA-N",0,1,0,14044,"http://pubchem.ncbi.nlm.nih.gov/compound/14044","wikidata","2-aminopent-4-enoic acid///7685-44-1///DL-Allylglycine///2-Amino-4-pentenoic acid///dl-c-Allylglycine///DL-2-Allylglycine///Dl-2-Amino-4-Pentenoic Acid///4-Pentenoic acid, 2-amino-///ALLYLGLYCINE///1069-48-3///D-Allylglycine///dl-2-Amino-1-pentenoic acid///WNNNWFKQCKFSDK-UHFFFAOYSA-N///2-Allyl-L-glycine///2-Amino-4-pentanoic acid///ACMC-209tv7///SCHEMBL44428///A8378_SIGMA///DL-2-Aminopent-4-enoic acid///AC1Q508X///CTK0G3168///AC1L2308///DL-2-AMINO-4-PENTENOICACID///NSC20898///NSC70870///(+/-)-2-Amino-4-pentenoic acid///EINECS 231-689-8///ANW-54684///NSC 20898///NSC-20898///NSC-70870///AKOS000197494///AKOS016842838///MCULE-8721864064///NE32636///VZ23788///4-Pentenoic acid, 2-amino-, (+/-)-///AK-40027///AM003797///AN-25181///AN-48384///BP-12843///SC-10030///AB0049426///AI3-52415///LS-187035///LS-187652///TR-032321///4-Pentenoic acid, 2-amino-, (.+/-.)-///4CH-018013",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.5150612,373179.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.688220977783203, 1398.1671142578125), (52.807044982910156, 1374.5211181640625), (55.93511962890625, 2007.0645751953125), (56.943122863769531, 5576.283203125), (56.965686798095703, 2672.114990234375), (57.943550109863281, 1496.850830078125), (65.039291381835938, 1680.06689453125), (67.054885864257812, 1364.0897216796875), (68.042427062988281, 1472.16796875), (68.345680236816406, 1610.4901123046875), (72.937835693359375, 19418.3203125), (73.938308715820312, 2318.41064453125), (74.464065551757812, 1676.537353515625), (74.953399658203125, 3888.45703125), (77.138565063476562, 1429.8465576171875), (81.071052551269531, 1530.5556640625), (84.960365295410156, 144280.1875), (90.948318481445312, 52912.609375), (91.054595947265625, 2777.86083984375), (91.948677062988281, 9794.48046875), (95.049507141113281, 9911.0693359375), (102.97073364257812, 33327.5703125), (108.95862579345703, 13089.55859375), (110.06038665771484, 8328.373046875), (116.97187042236328, 1970.522705078125), (118.94276428222656, 9710.51171875), (120.044677734375, 19479.76953125), (120.98152923583984, 6853.7314453125), (121.02863311767578, 140006.703125), (122.03199005126953, 3902.310546875), (125.96084594726562, 2050.6982421875), (136.95320129394531, 11687.4326171875), (138.03433227539062, 15474.541015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BUSBCPMSNBMUMT-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.36305950845e-06,"d":"2.36E-06"},"BUSBCPMSNBMUMT-UHFFFAOYSA-N",12348,{"$nulls":3},"C5H9NO2",{"$nulls":3},"InChI=1S/C5H9NO2/c6-4(5(7)8)3-1-2-3/h3-4H,1-2,6H2,(H,7,8)","BUSBCPMSNBMUMT-UHFFFAOYSA-N",{"$nulls":5},"CPD-13585",115.063328528,"Amino-cyclopropyl-acetic acid","InChI=1S/C5H9NO2/c6-4(5(7)8)3-1-2-3/h3-4H,1-2,6H2,(H,7,8)","BUSBCPMSNBMUMT-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c6-4(5(7)8)3-1-2-3/h3-4H,1-2,6H2,(H,7,8)","BUSBCPMSNBMUMT-UHFFFAOYSA-N",0,1,0,4112250,"http://pubchem.ncbi.nlm.nih.gov/compound/4112250","metacyc","Amino-cyclopropyl-acetic acid///2-amino-2-cyclopropylacetic acid///15785-26-9///D-Cyclopropylglycine///2-Cyclopropylglycine///CYCLOPROPANEACETICACID, A-AMINO-///Aminocyclopropylacetic acid///AC1N3GT5///SCHEMBL412803///CHEMBL559933///CTK4C9494///alpha-aminocyclopropyl acetic acid///BUSBCPMSNBMUMT-UHFFFAOYSA-N///Cyclopropaneaceticacid, |A-amino-///AMINO(CYCLOPROPYL)ACETIC ACID///ANW-73421///AKOS005362932///MCULE-3126466096///AK-68446///AM003798///KB-47340///SC-45627///AB0107490///TC-064335///4CH-012981///A43042///K-4957///I04-0126///S14-2413",null,12348,{"$nulls":3},"C5H9NO2",{"$nulls":3},"InChI=1S/C5H9NO2/c6-4(5(7)8)3-1-2-3/h3-4H,1-2,6H2,(H,7,8)","BUSBCPMSNBMUMT-UHFFFAOYSA-N",{"$nulls":5},"CPD-13585",115.063328528,"Amino-cyclopropyl-acetic acid","InChI=1S/C5H9NO2/c6-4(5(7)8)3-1-2-3/h3-4H,1-2,6H2,(H,7,8)","BUSBCPMSNBMUMT-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c6-4(5(7)8)3-1-2-3/h3-4H,1-2,6H2,(H,7,8)","BUSBCPMSNBMUMT-UHFFFAOYSA-N",0,1,0,4112250,"http://pubchem.ncbi.nlm.nih.gov/compound/4112250","metacyc","Amino-cyclopropyl-acetic acid///2-amino-2-cyclopropylacetic acid///15785-26-9///D-Cyclopropylglycine///2-Cyclopropylglycine///CYCLOPROPANEACETICACID, A-AMINO-///Aminocyclopropylacetic acid///AC1N3GT5///SCHEMBL412803///CHEMBL559933///CTK4C9494///alpha-aminocyclopropyl acetic acid///BUSBCPMSNBMUMT-UHFFFAOYSA-N///Cyclopropaneaceticacid, |A-amino-///AMINO(CYCLOPROPYL)ACETIC ACID///ANW-73421///AKOS005362932///MCULE-3126466096///AK-68446///AM003798///KB-47340///SC-45627///AB0107490///TC-064335///4CH-012981///A43042///K-4957///I04-0126///S14-2413",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.5150612,373179.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.688220977783203, 1398.1671142578125), (52.807044982910156, 1374.5211181640625), (55.93511962890625, 2007.0645751953125), (56.943122863769531, 5576.283203125), (56.965686798095703, 2672.114990234375), (57.943550109863281, 1496.850830078125), (65.039291381835938, 1680.06689453125), (67.054885864257812, 1364.0897216796875), (68.042427062988281, 1472.16796875), (68.345680236816406, 1610.4901123046875), (72.937835693359375, 19418.3203125), (73.938308715820312, 2318.41064453125), (74.464065551757812, 1676.537353515625), (74.953399658203125, 3888.45703125), (77.138565063476562, 1429.8465576171875), (81.071052551269531, 1530.5556640625), (84.960365295410156, 144280.1875), (90.948318481445312, 52912.609375), (91.054595947265625, 2777.86083984375), (91.948677062988281, 9794.48046875), (95.049507141113281, 9911.0693359375), (102.97073364257812, 33327.5703125), (108.95862579345703, 13089.55859375), (110.06038665771484, 8328.373046875), (116.97187042236328, 1970.522705078125), (118.94276428222656, 9710.51171875), (120.044677734375, 19479.76953125), (120.98152923583984, 6853.7314453125), (121.02863311767578, 140006.703125), (122.03199005126953, 3902.310546875), (125.96084594726562, 2050.6982421875), (136.95320129394531, 11687.4326171875), (138.03433227539062, 15474.541015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WORFHQJFGHUFMS-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.71128913311E-7,"d":"2.71E-07"},"WORFHQJFGHUFMS-UHFFFAOYSA-N",169627,null,null,"No description","C5H9NO2",{"$nulls":3},"InChI=1S/C5H9NO2/c1-3-2-4(6)5(7)8-3/h3-4H,2,6H2,1H3","WORFHQJFGHUFMS-UHFFFAOYSA-N",{"$nulls":6},115.063328528,"Untitled","InChI=1S/C5H9NO2/c1-3-2-4(6)5(7)8-3/h3-4H,2,6H2,1H3","WORFHQJFGHUFMS-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c1-3-2-4(6)5(7)8-3/h3-4H,2,6H2,1H3","WORFHQJFGHUFMS-UHFFFAOYSA-N",0,0,0,{"$nulls":5},169627,null,null,"No description","C5H9NO2",{"$nulls":3},"InChI=1S/C5H9NO2/c1-3-2-4(6)5(7)8-3/h3-4H,2,6H2,1H3","WORFHQJFGHUFMS-UHFFFAOYSA-N",{"$nulls":6},115.063328528,"Untitled","InChI=1S/C5H9NO2/c1-3-2-4(6)5(7)8-3/h3-4H,2,6H2,1H3","WORFHQJFGHUFMS-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c1-3-2-4(6)5(7)8-3/h3-4H,2,6H2,1H3","WORFHQJFGHUFMS-UHFFFAOYSA-N",0,0,0,{"$nulls":5},704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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[138,1.8683927,385895.90625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935356140136719, 2112.73681640625), (56.942996978759766, 7975.26953125), (56.965763092041016, 1731.1427001953125), (69.470329284667969, 1460.3466796875), (72.938034057617188, 19026.49609375), (73.938453674316406, 2089.918701171875), (74.953414916992188, 3416.75537109375), (84.960411071777344, 144760.40625), (87.702705383300781, 1564.3790283203125), (90.948356628417969, 53562.3828125), (91.054763793945312, 2971.1103515625), (91.948554992675781, 9487.6025390625), (92.050010681152344, 2198.00537109375), (93.070350646972656, 2638.3466796875), (94.065650939941406, 2048.408447265625), (95.049751281738281, 16345.4443359375), (95.086013793945312, 2002.91943359375), (102.97087097167969, 26689.87109375), (106.94303131103516, 2901.0888671875), (108.95908355712891, 12740.18359375), (108.96514892578125, 1674.0880126953125), (110.06026458740234, 10602.9462890625), (116.97252655029297, 2782.531005859375), (118.94297027587891, 8951.8134765625), (119.94412994384766, 1718.2615966796875), (120.04459381103516, 24576.66015625), (120.98111724853516, 10886.3271484375), (121.02877044677734, 141851.484375), (122.03192138671875, 2606.10791015625), (122.52749633789062, 1638.610107421875), (136.9537353515625, 13708.62890625), (137.95425415039062, 3161.99658203125), (138.03434753417969, 12015.8779296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DTPFDWCBDYPUHO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00252905197481,"DTPFDWCBDYPUHO-UHFFFAOYSA-N",25107,{"$nulls":3},"C6H5N2O2-",{"$nulls":3},"InChI=1S/C6H5N2O2/c9-7-8(10)6-4-2-1-3-5-6/h1-5H/q-1","DTPFDWCBDYPUHO-UHFFFAOYSA-N",{"$nulls":6},137.03565098,"2-oxo-1-phenylhydrazinolate","InChI=1S/C6H5N2O2/c9-7-8(10)6-4-2-1-3-5-6/h1-5H/q-1","DTPFDWCBDYPUHO-UHFFFAOYSA-N","InChI=1S/C6H5N2O2/c9-7-8(10)6-4-2-1-3-5-6/h1-5H/q-1","DTPFDWCBDYPUHO-UHFFFAOYSA-N",0,1,-1,161122,"http://pubchem.ncbi.nlm.nih.gov/compound/161122","wikidata","2-oxo-1-phenylhydrazinolate///CUPFERRON///135-20-6///Oxylatonitrosophenylamine///AC1L4OUM///KSC519O0N///N-oxido-N-phenylnitrous amide///AC1Q6R41///CTK4B9706///AR-1E4607///AR-1E4608///NCGC00091873-02///LS-190406///Benzenamine,N-hydroxy-N-nitroso-, ammonium salt (1:1)",null,25107,{"$nulls":3},"C6H5N2O2-",{"$nulls":3},"InChI=1S/C6H5N2O2/c9-7-8(10)6-4-2-1-3-5-6/h1-5H/q-1","DTPFDWCBDYPUHO-UHFFFAOYSA-N",{"$nulls":6},137.03565098,"2-oxo-1-phenylhydrazinolate","InChI=1S/C6H5N2O2/c9-7-8(10)6-4-2-1-3-5-6/h1-5H/q-1","DTPFDWCBDYPUHO-UHFFFAOYSA-N","InChI=1S/C6H5N2O2/c9-7-8(10)6-4-2-1-3-5-6/h1-5H/q-1","DTPFDWCBDYPUHO-UHFFFAOYSA-N",0,1,-1,161122,"http://pubchem.ncbi.nlm.nih.gov/compound/161122","wikidata","2-oxo-1-phenylhydrazinolate///CUPFERRON///135-20-6///Oxylatonitrosophenylamine///AC1L4OUM///KSC519O0N///N-oxido-N-phenylnitrous amide///AC1Q6R41///CTK4B9706///AR-1E4607///AR-1E4608///NCGC00091873-02///LS-190406///Benzenamine,N-hydroxy-N-nitroso-, ammonium salt (1:1)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.8683927,385895.90625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935356140136719, 2112.73681640625), (56.942996978759766, 7975.26953125), (56.965763092041016, 1731.1427001953125), (69.470329284667969, 1460.3466796875), (72.938034057617188, 19026.49609375), (73.938453674316406, 2089.918701171875), (74.953414916992188, 3416.75537109375), (84.960411071777344, 144760.40625), (87.702705383300781, 1564.3790283203125), (90.948356628417969, 53562.3828125), (91.054763793945312, 2971.1103515625), (91.948554992675781, 9487.6025390625), (92.050010681152344, 2198.00537109375), (93.070350646972656, 2638.3466796875), (94.065650939941406, 2048.408447265625), (95.049751281738281, 16345.4443359375), (95.086013793945312, 2002.91943359375), (102.97087097167969, 26689.87109375), (106.94303131103516, 2901.0888671875), (108.95908355712891, 12740.18359375), (108.96514892578125, 1674.0880126953125), (110.06026458740234, 10602.9462890625), (116.97252655029297, 2782.531005859375), (118.94297027587891, 8951.8134765625), (119.94412994384766, 1718.2615966796875), (120.04459381103516, 24576.66015625), (120.98111724853516, 10886.3271484375), (121.02877044677734, 141851.484375), (122.03192138671875, 2606.10791015625), (122.52749633789062, 1638.610107421875), (136.9537353515625, 13708.62890625), (137.95425415039062, 3161.99658203125), (138.03434753417969, 12015.8779296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YNBADRVTZLEFNH-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000209654235119,"YNBADRVTZLEFNH-UHFFFAOYSA-N",148703,{"$nulls":3},"C7H7NO2","HMDB29806","http://www.hmdb.ca/metabolites/HMDB29806",null,"InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"METHYL NICOTINATE","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",0,1,0,7151,"http://pubchem.ncbi.nlm.nih.gov/compound/7151","hmdb","METHYL NICOTINATE///93-60-7///Nikomet///Nicotinic acid methyl ester///Methylnicotinate///Nicometh///Methyl 3-pyridinecarboxylate///methyl pyridine-3-carboxylate///3-Pyridinecarboxylic acid, methyl ester///Methyl-nicotinate///Nicotinic acid, methyl ester///3-(Carbomethoxy)pyridine///m-(Methoxycarbonyl)pyridine///3-(Methoxycarbonyl)pyridine///3-Picolinic acid methyl ester///UNII-7B1AVU9DJN///NSC 13126///FEMA No. 3709///YNBADRVTZLEFNH-UHFFFAOYSA-N///EINECS 202-261-8///MFCD00006388///3-Carbomethoxypyridine///BRN 0113951///NCGC00159479-02///AI3-19241///WLN: T6NJ CVO1///DSSTox_CID_24471///DSSTox_RID_80253///DSSTox_GSID_44471///CAS-93-60-7///123574-61-8///Heat spray///3PyrCOOMe///Heat spray (TN)///Nicotinic acid methyl///ACMC-20aioj///PubChem11724///AC1Q5ZBZ///7B1AVU9DJN///Methyl nicotinate (USAN)///AC1L1O4J///SCHEMBL24566///M59203_ALDRICH///KSC274Q6R///W370908_ALDRICH///CHEMBL379845///ZINC1706///3-Picolinic acid  methyl ester///72420_FLUKA///BB_SC-6260",null,148703,{"$nulls":3},"C7H7NO2","HMDB29806","http://www.hmdb.ca/metabolites/HMDB29806",null,"InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"METHYL NICOTINATE","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",0,1,0,7151,"http://pubchem.ncbi.nlm.nih.gov/compound/7151","hmdb","METHYL NICOTINATE///93-60-7///Nikomet///Nicotinic acid methyl ester///Methylnicotinate///Nicometh///Methyl 3-pyridinecarboxylate///methyl pyridine-3-carboxylate///3-Pyridinecarboxylic acid, methyl ester///Methyl-nicotinate///Nicotinic acid, methyl ester///3-(Carbomethoxy)pyridine///m-(Methoxycarbonyl)pyridine///3-(Methoxycarbonyl)pyridine///3-Picolinic acid methyl ester///UNII-7B1AVU9DJN///NSC 13126///FEMA No. 3709///YNBADRVTZLEFNH-UHFFFAOYSA-N///EINECS 202-261-8///MFCD00006388///3-Carbomethoxypyridine///BRN 0113951///NCGC00159479-02///AI3-19241///WLN: T6NJ CVO1///DSSTox_CID_24471///DSSTox_RID_80253///DSSTox_GSID_44471///CAS-93-60-7///123574-61-8///Heat spray///3PyrCOOMe///Heat spray (TN)///Nicotinic acid methyl///ACMC-20aioj///PubChem11724///AC1Q5ZBZ///7B1AVU9DJN///Methyl nicotinate (USAN)///AC1L1O4J///SCHEMBL24566///M59203_ALDRICH///KSC274Q6R///W370908_ALDRICH///CHEMBL379845///ZINC1706///3-Picolinic acid  methyl ester///72420_FLUKA///BB_SC-6260",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.8683927,385895.90625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935356140136719, 2112.73681640625), (56.942996978759766, 7975.26953125), (56.965763092041016, 1731.1427001953125), (69.470329284667969, 1460.3466796875), (72.938034057617188, 19026.49609375), (73.938453674316406, 2089.918701171875), (74.953414916992188, 3416.75537109375), (84.960411071777344, 144760.40625), (87.702705383300781, 1564.3790283203125), (90.948356628417969, 53562.3828125), (91.054763793945312, 2971.1103515625), (91.948554992675781, 9487.6025390625), (92.050010681152344, 2198.00537109375), (93.070350646972656, 2638.3466796875), (94.065650939941406, 2048.408447265625), (95.049751281738281, 16345.4443359375), (95.086013793945312, 2002.91943359375), (102.97087097167969, 26689.87109375), (106.94303131103516, 2901.0888671875), (108.95908355712891, 12740.18359375), (108.96514892578125, 1674.0880126953125), (110.06026458740234, 10602.9462890625), (116.97252655029297, 2782.531005859375), (118.94297027587891, 8951.8134765625), (119.94412994384766, 1718.2615966796875), (120.04459381103516, 24576.66015625), (120.98111724853516, 10886.3271484375), (121.02877044677734, 141851.484375), (122.03192138671875, 2606.10791015625), (122.52749633789062, 1638.610107421875), (136.9537353515625, 13708.62890625), (137.95425415039062, 3161.99658203125), (138.03434753417969, 12015.8779296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RWZYAGGXGHYGMB-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0288845383704,"RWZYAGGXGHYGMB-UHFFFAOYSA-N",110602,"CHEBI:30754///CHEBI:16567","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30754///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16567","An aminobenzoic acid that is benzoic acid having a single amino substituent located at position 2. It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system.///An aminobenzoate that is the conjugate base of anthranilic acid, obtained by deprotonation of the carboxy group.","C7H7NO2","HMDB01123","http://www.hmdb.ca/metabolites/HMDB01123",null,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",null,"C00108","http://www.genome.jp/dbget-bin/www_bget?C00108",null,null,"ANTHRANILATE",137.047678464,"anthranilic acid","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",0,1,0,227,"http://pubchem.ncbi.nlm.nih.gov/compound/227","chebi///msmls///wikidata///metacyc///hmdb","anthranilic acid///2-aminobenzoic acid///o-aminobenzoic acid///118-92-3///anthranilate///o-Anthranilic acid///o-Carboxyaniline///2-Carboxyaniline///vitamin L1///Benzoic acid, 2-amino-///1-Amino-2-carboxybenzene///Carboxyaniline///2-amino-Benzoic acid///Vitamin L///Kyselina anthranilova///Kyselina o-aminobenzoova///Benzoic acid, o-amino-///NCI-C01730///Anthranate///Caswell No. 033G///Anthranic acid///o-Anthranilate///o-amino-Benzoate///2-amino-Benzoate///6-AMINOBENZOIC ACID///amino benzoic acid///anthranilic acid gr///Kyselina anthranilova [Czech]///2-Aminophenylacetate///o-Aminobenzoate///o-amino-Benzoic acid///2-amino benzoic acid///Benzoic acid, amino-///Kyselina o-aminobenzoova [Czech]///NSC 144///H-2-Abz-OH///CCRIS 49///BRN 0471803///UNII-0YS975XI6W///AI3-02408///CHEBI:30754///HSDB 1321///RWZYAGGXGHYGMB-UHFFFAOYSA-N///EINECS 204-287-5///SBB007560///NCGC00091175-01///DSSTox_CID_94///Cupric anthranilate///NSC 3937///DSSTox_RID_75363",null,110602,"CHEBI:30754///CHEBI:16567","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30754///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16567","An aminobenzoic acid that is benzoic acid having a single amino substituent located at position 2. It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system.///An aminobenzoate that is the conjugate base of anthranilic acid, obtained by deprotonation of the carboxy group.","C7H7NO2","HMDB01123","http://www.hmdb.ca/metabolites/HMDB01123",null,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",null,"C00108","http://www.genome.jp/dbget-bin/www_bget?C00108",null,null,"ANTHRANILATE",137.047678464,"anthranilic acid","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",0,1,0,227,"http://pubchem.ncbi.nlm.nih.gov/compound/227","chebi///msmls///wikidata///metacyc///hmdb","anthranilic acid///2-aminobenzoic acid///o-aminobenzoic acid///118-92-3///anthranilate///o-Anthranilic acid///o-Carboxyaniline///2-Carboxyaniline///vitamin L1///Benzoic acid, 2-amino-///1-Amino-2-carboxybenzene///Carboxyaniline///2-amino-Benzoic acid///Vitamin L///Kyselina anthranilova///Kyselina o-aminobenzoova///Benzoic acid, o-amino-///NCI-C01730///Anthranate///Caswell No. 033G///Anthranic acid///o-Anthranilate///o-amino-Benzoate///2-amino-Benzoate///6-AMINOBENZOIC ACID///amino benzoic acid///anthranilic acid gr///Kyselina anthranilova [Czech]///2-Aminophenylacetate///o-Aminobenzoate///o-amino-Benzoic acid///2-amino benzoic acid///Benzoic acid, amino-///Kyselina o-aminobenzoova [Czech]///NSC 144///H-2-Abz-OH///CCRIS 49///BRN 0471803///UNII-0YS975XI6W///AI3-02408///CHEBI:30754///HSDB 1321///RWZYAGGXGHYGMB-UHFFFAOYSA-N///EINECS 204-287-5///SBB007560///NCGC00091175-01///DSSTox_CID_94///Cupric anthranilate///NSC 3937///DSSTox_RID_75363",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.8683927,385895.90625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935356140136719, 2112.73681640625), (56.942996978759766, 7975.26953125), (56.965763092041016, 1731.1427001953125), (69.470329284667969, 1460.3466796875), (72.938034057617188, 19026.49609375), (73.938453674316406, 2089.918701171875), (74.953414916992188, 3416.75537109375), (84.960411071777344, 144760.40625), (87.702705383300781, 1564.3790283203125), (90.948356628417969, 53562.3828125), (91.054763793945312, 2971.1103515625), (91.948554992675781, 9487.6025390625), (92.050010681152344, 2198.00537109375), (93.070350646972656, 2638.3466796875), (94.065650939941406, 2048.408447265625), (95.049751281738281, 16345.4443359375), (95.086013793945312, 2002.91943359375), (102.97087097167969, 26689.87109375), (106.94303131103516, 2901.0888671875), (108.95908355712891, 12740.18359375), (108.96514892578125, 1674.0880126953125), (110.06026458740234, 10602.9462890625), (116.97252655029297, 2782.531005859375), (118.94297027587891, 8951.8134765625), (119.94412994384766, 1718.2615966796875), (120.04459381103516, 24576.66015625), (120.98111724853516, 10886.3271484375), (121.02877044677734, 141851.484375), (122.03192138671875, 2606.10791015625), (122.52749633789062, 1638.610107421875), (136.9537353515625, 13708.62890625), (137.95425415039062, 3161.99658203125), (138.03434753417969, 12015.8779296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RZOKQIPOABEQAM-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0048167701861,"RZOKQIPOABEQAM-UHFFFAOYSA-N",111356,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",{"$nulls":5},"CPD-9030",137.047678464,"6-Methylnicotinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",0,1,0,137860,"http://pubchem.ncbi.nlm.nih.gov/compound/137860","metacyc","6-Methylnicotinic acid///3222-47-7///6-Methylpyridine-3-carboxylic acid///6-methyl nicotinic acid///2-Methylpyridine-5-carboxylic acid///RZOKQIPOABEQAM-UHFFFAOYSA-N///2-Methyl-5-pyridinecarboxylic acid///2-Methyl-5-pyridine carboxylic acid///MFCD00006341///SBB006666///3-pyridinecarboxylic acid, 6-methyl-///6-Methylnicotinicacid///PubChem1218///6-methyl nicotinicacid///6-methylnicotinoic acid///ACMC-209hrw///6-methyl-nicotinic acid///AC1L3BJ1///KSC223I4N///SCHEMBL181465///284750_ALDRICH///AC1Q2P25///AC1Q2P26///Jsp005965///CTK1C3446///ZINC391224///5-CARBOXY-2-METHYLPYRIDINE///6-methyl-3-pyridinecarboxylic acid///ACT02455///STR05891///6- methylpyridine-3-carboxylic acid///ANW-27306///BBL001602///CM-204///FC0307///NSC527351///RW1137///STL110021///AKOS000265507///AB00723///AC-2544///CS20324///LS20541///MCULE-5464563726///NSC-527351///PS-3681///RP01107///AJ-21070///AK-29149///AM803692",null,111356,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",{"$nulls":5},"CPD-9030",137.047678464,"6-Methylnicotinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",0,1,0,137860,"http://pubchem.ncbi.nlm.nih.gov/compound/137860","metacyc","6-Methylnicotinic acid///3222-47-7///6-Methylpyridine-3-carboxylic acid///6-methyl nicotinic acid///2-Methylpyridine-5-carboxylic acid///RZOKQIPOABEQAM-UHFFFAOYSA-N///2-Methyl-5-pyridinecarboxylic acid///2-Methyl-5-pyridine carboxylic acid///MFCD00006341///SBB006666///3-pyridinecarboxylic acid, 6-methyl-///6-Methylnicotinicacid///PubChem1218///6-methyl nicotinicacid///6-methylnicotinoic acid///ACMC-209hrw///6-methyl-nicotinic acid///AC1L3BJ1///KSC223I4N///SCHEMBL181465///284750_ALDRICH///AC1Q2P25///AC1Q2P26///Jsp005965///CTK1C3446///ZINC391224///5-CARBOXY-2-METHYLPYRIDINE///6-methyl-3-pyridinecarboxylic acid///ACT02455///STR05891///6- methylpyridine-3-carboxylic acid///ANW-27306///BBL001602///CM-204///FC0307///NSC527351///RW1137///STL110021///AKOS000265507///AB00723///AC-2544///CS20324///LS20541///MCULE-5464563726///NSC-527351///PS-3681///RP01107///AJ-21070///AK-29149///AM803692",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.8683927,385895.90625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935356140136719, 2112.73681640625), (56.942996978759766, 7975.26953125), (56.965763092041016, 1731.1427001953125), (69.470329284667969, 1460.3466796875), (72.938034057617188, 19026.49609375), (73.938453674316406, 2089.918701171875), (74.953414916992188, 3416.75537109375), (84.960411071777344, 144760.40625), (87.702705383300781, 1564.3790283203125), (90.948356628417969, 53562.3828125), (91.054763793945312, 2971.1103515625), (91.948554992675781, 9487.6025390625), (92.050010681152344, 2198.00537109375), (93.070350646972656, 2638.3466796875), (94.065650939941406, 2048.408447265625), (95.049751281738281, 16345.4443359375), (95.086013793945312, 2002.91943359375), (102.97087097167969, 26689.87109375), (106.94303131103516, 2901.0888671875), (108.95908355712891, 12740.18359375), (108.96514892578125, 1674.0880126953125), (110.06026458740234, 10602.9462890625), (116.97252655029297, 2782.531005859375), (118.94297027587891, 8951.8134765625), (119.94412994384766, 1718.2615966796875), (120.04459381103516, 24576.66015625), (120.98111724853516, 10886.3271484375), (121.02877044677734, 141851.484375), (122.03192138671875, 2606.10791015625), (122.52749633789062, 1638.610107421875), (136.9537353515625, 13708.62890625), (137.95425415039062, 3161.99658203125), (138.03434753417969, 12015.8779296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PLAZTCDQAHEYBI-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000709815423913,"PLAZTCDQAHEYBI-UHFFFAOYSA-N",94455,"CHEBI:33098","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33098","A mononitrotoluene that is toluene carrying a nitro substituent at position 2.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",null,"C19597","http://www.genome.jp/dbget-bin/www_bget?C19597",null,null,"2-NITROTOLUENE",137.047678464,"2-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",0,1,0,6944,"http://pubchem.ncbi.nlm.nih.gov/compound/6944","chebi///wikidata///metacyc","2-Nitrotoluene///1-Methyl-2-nitrobenzene///O-NITROTOLUENE///88-72-2///o-Nitrotoluol///o-Methylnitrobenzene///Benzene, 1-methyl-2-nitro-///Toluene, o-nitro-///2-Methyl-1-nitrobenzene///2-Nitrotoluol///2-Methylnitrobenzene///Mononitrotoluene///1-methyl-2-nitro-benzene///Nitrotoluene, o-///NITROTOLUENE///Nitrotoluene, o-isomer///alpha-Methylnitrobenzene///NSC 9577///ONT///MLS001055384///CCRIS 1224///CHEBI:33098///HSDB 2189///PLAZTCDQAHEYBI-UHFFFAOYSA-N///EINECS 201-853-3///o-NT///SMR000677946///AI3-16311///DSSTox_CID_5791///DSSTox_RID_77923///DSSTox_GSID_25791///CAS-88-72-2///1321-12-6///57158-05-1///2-nitro toluene///Methylnitrobenzene///o-nitrophenylmethane///o-methyl nitrobenzene///2-methyl-nitrobenzene///o-NITRO TOLUENE///o-Nitrotoluene, liquid///ACMC-1BKHO///TOLUENE,2-NITRO///AC1L1NND///AC1Q5AUO///UNII-6Q9N88YIAY///cid_6944///WLN: WNR B1///6Q9N88YIAY///SCHEMBL26788",null,94455,"CHEBI:33098","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33098","A mononitrotoluene that is toluene carrying a nitro substituent at position 2.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",null,"C19597","http://www.genome.jp/dbget-bin/www_bget?C19597",null,null,"2-NITROTOLUENE",137.047678464,"2-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",0,1,0,6944,"http://pubchem.ncbi.nlm.nih.gov/compound/6944","chebi///wikidata///metacyc","2-Nitrotoluene///1-Methyl-2-nitrobenzene///O-NITROTOLUENE///88-72-2///o-Nitrotoluol///o-Methylnitrobenzene///Benzene, 1-methyl-2-nitro-///Toluene, o-nitro-///2-Methyl-1-nitrobenzene///2-Nitrotoluol///2-Methylnitrobenzene///Mononitrotoluene///1-methyl-2-nitro-benzene///Nitrotoluene, o-///NITROTOLUENE///Nitrotoluene, o-isomer///alpha-Methylnitrobenzene///NSC 9577///ONT///MLS001055384///CCRIS 1224///CHEBI:33098///HSDB 2189///PLAZTCDQAHEYBI-UHFFFAOYSA-N///EINECS 201-853-3///o-NT///SMR000677946///AI3-16311///DSSTox_CID_5791///DSSTox_RID_77923///DSSTox_GSID_25791///CAS-88-72-2///1321-12-6///57158-05-1///2-nitro toluene///Methylnitrobenzene///o-nitrophenylmethane///o-methyl nitrobenzene///2-methyl-nitrobenzene///o-NITRO TOLUENE///o-Nitrotoluene, liquid///ACMC-1BKHO///TOLUENE,2-NITRO///AC1L1NND///AC1Q5AUO///UNII-6Q9N88YIAY///cid_6944///WLN: WNR B1///6Q9N88YIAY///SCHEMBL26788",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.8683927,385895.90625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935356140136719, 2112.73681640625), (56.942996978759766, 7975.26953125), (56.965763092041016, 1731.1427001953125), (69.470329284667969, 1460.3466796875), (72.938034057617188, 19026.49609375), (73.938453674316406, 2089.918701171875), (74.953414916992188, 3416.75537109375), (84.960411071777344, 144760.40625), (87.702705383300781, 1564.3790283203125), (90.948356628417969, 53562.3828125), (91.054763793945312, 2971.1103515625), (91.948554992675781, 9487.6025390625), (92.050010681152344, 2198.00537109375), (93.070350646972656, 2638.3466796875), (94.065650939941406, 2048.408447265625), (95.049751281738281, 16345.4443359375), (95.086013793945312, 2002.91943359375), (102.97087097167969, 26689.87109375), (106.94303131103516, 2901.0888671875), (108.95908355712891, 12740.18359375), (108.96514892578125, 1674.0880126953125), (110.06026458740234, 10602.9462890625), (116.97252655029297, 2782.531005859375), (118.94297027587891, 8951.8134765625), (119.94412994384766, 1718.2615966796875), (120.04459381103516, 24576.66015625), (120.98111724853516, 10886.3271484375), (121.02877044677734, 141851.484375), (122.03192138671875, 2606.10791015625), (122.52749633789062, 1638.610107421875), (136.9537353515625, 13708.62890625), (137.95425415039062, 3161.99658203125), (138.03434753417969, 12015.8779296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DCGLLVNYKPKJDK-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0114762653716,"DCGLLVNYKPKJDK-UHFFFAOYSA-N",173706,null,null,"No description","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Untitled","InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N",0,0,0,{"$nulls":5},173706,null,null,"No description","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Untitled","InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N",0,0,0,{"$nulls":5},704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.8683927,385895.90625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935356140136719, 2112.73681640625), (56.942996978759766, 7975.26953125), (56.965763092041016, 1731.1427001953125), (69.470329284667969, 1460.3466796875), (72.938034057617188, 19026.49609375), (73.938453674316406, 2089.918701171875), (74.953414916992188, 3416.75537109375), (84.960411071777344, 144760.40625), (87.702705383300781, 1564.3790283203125), (90.948356628417969, 53562.3828125), (91.054763793945312, 2971.1103515625), (91.948554992675781, 9487.6025390625), (92.050010681152344, 2198.00537109375), (93.070350646972656, 2638.3466796875), (94.065650939941406, 2048.408447265625), (95.049751281738281, 16345.4443359375), (95.086013793945312, 2002.91943359375), (102.97087097167969, 26689.87109375), (106.94303131103516, 2901.0888671875), (108.95908355712891, 12740.18359375), (108.96514892578125, 1674.0880126953125), (110.06026458740234, 10602.9462890625), (116.97252655029297, 2782.531005859375), (118.94297027587891, 8951.8134765625), (119.94412994384766, 1718.2615966796875), (120.04459381103516, 24576.66015625), (120.98111724853516, 10886.3271484375), (121.02877044677734, 141851.484375), (122.03192138671875, 2606.10791015625), (122.52749633789062, 1638.610107421875), (136.9537353515625, 13708.62890625), (137.95425415039062, 3161.99658203125), (138.03434753417969, 12015.8779296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XFDUHJPVQKIXHO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0288845383704,"XFDUHJPVQKIXHO-UHFFFAOYSA-N",140109,"CHEBI:42682///CHEBI:30761","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42682///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30761","An aminobenzoic acid carrying an amino group at position 3.","C7H7NO2","HMDB01891","http://www.hmdb.ca/metabolites/HMDB01891",null,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14885",137.047678464,"3-AMINOBENZOIC ACID","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",0,1,0,7419,"http://pubchem.ncbi.nlm.nih.gov/compound/7419","chebi///wikidata///metacyc///hmdb","3-AMINOBENZOIC ACID///99-05-8///m-Aminobenzoic acid///m-Carboxyaniline///3-Carboxyaniline///Benzoic acid, 3-amino-///Benzoic acid, m-amino-///Aniline-3-carboxylic acid///MABA///M-Amonibenzoate///m-Aminobenzoesaeure///3-AminobenzoicAcid///3-Aminobenzoesaeure///M-Amonibenzoic acid///meta-aminobenzoic acid///Aniline-3-carboxylate///3-Amino-Benzoic Acid///UNII-G2X3B3O37U///CHEMBL307782///CHEBI:42682///XFDUHJPVQKIXHO-UHFFFAOYSA-N///EINECS 202-724-4///MFCD00007795///NSC 15012///SBB028148///BRN 0471603///AI3-04707///GAB///SMR000059135///m-amino benzoic acid///3-amino benzoic acid///3-anilinecarboxylic acid///AC1L1OPY///WLN: ZR CVQ///Oprea1_172994///SCHEMBL27648///KSC201Q0P///MLS000069458///MLS001076476///127671_ALDRICH///AC1Q51F5///G2X3B3O37U///06920_FLUKA///HMDB01891///HMS2236H06///HMS3369J18///ZINC388179///ACMC-209794///NSC15012///STR00672",null,140109,"CHEBI:42682///CHEBI:30761","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42682///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30761","An aminobenzoic acid carrying an amino group at position 3.","C7H7NO2","HMDB01891","http://www.hmdb.ca/metabolites/HMDB01891",null,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14885",137.047678464,"3-AMINOBENZOIC ACID","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",0,1,0,7419,"http://pubchem.ncbi.nlm.nih.gov/compound/7419","chebi///wikidata///metacyc///hmdb","3-AMINOBENZOIC ACID///99-05-8///m-Aminobenzoic acid///m-Carboxyaniline///3-Carboxyaniline///Benzoic acid, 3-amino-///Benzoic acid, m-amino-///Aniline-3-carboxylic acid///MABA///M-Amonibenzoate///m-Aminobenzoesaeure///3-AminobenzoicAcid///3-Aminobenzoesaeure///M-Amonibenzoic acid///meta-aminobenzoic acid///Aniline-3-carboxylate///3-Amino-Benzoic Acid///UNII-G2X3B3O37U///CHEMBL307782///CHEBI:42682///XFDUHJPVQKIXHO-UHFFFAOYSA-N///EINECS 202-724-4///MFCD00007795///NSC 15012///SBB028148///BRN 0471603///AI3-04707///GAB///SMR000059135///m-amino benzoic acid///3-amino benzoic acid///3-anilinecarboxylic acid///AC1L1OPY///WLN: ZR CVQ///Oprea1_172994///SCHEMBL27648///KSC201Q0P///MLS000069458///MLS001076476///127671_ALDRICH///AC1Q51F5///G2X3B3O37U///06920_FLUKA///HMDB01891///HMS2236H06///HMS3369J18///ZINC388179///ACMC-209794///NSC15012///STR00672",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.8683927,385895.90625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935356140136719, 2112.73681640625), (56.942996978759766, 7975.26953125), (56.965763092041016, 1731.1427001953125), (69.470329284667969, 1460.3466796875), (72.938034057617188, 19026.49609375), (73.938453674316406, 2089.918701171875), (74.953414916992188, 3416.75537109375), (84.960411071777344, 144760.40625), (87.702705383300781, 1564.3790283203125), (90.948356628417969, 53562.3828125), (91.054763793945312, 2971.1103515625), (91.948554992675781, 9487.6025390625), (92.050010681152344, 2198.00537109375), (93.070350646972656, 2638.3466796875), (94.065650939941406, 2048.408447265625), (95.049751281738281, 16345.4443359375), (95.086013793945312, 2002.91943359375), (102.97087097167969, 26689.87109375), (106.94303131103516, 2901.0888671875), (108.95908355712891, 12740.18359375), (108.96514892578125, 1674.0880126953125), (110.06026458740234, 10602.9462890625), (116.97252655029297, 2782.531005859375), (118.94297027587891, 8951.8134765625), (119.94412994384766, 1718.2615966796875), (120.04459381103516, 24576.66015625), (120.98111724853516, 10886.3271484375), (121.02877044677734, 141851.484375), (122.03192138671875, 2606.10791015625), (122.52749633789062, 1638.610107421875), (136.9537353515625, 13708.62890625), (137.95425415039062, 3161.99658203125), (138.03434753417969, 12015.8779296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PWXJULSLLONQHY-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00475730170798,"PWXJULSLLONQHY-UHFFFAOYSA-N",97441,"CHEBI:52496","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52496",null,"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Phenylcarbamic acid","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",0,1,0,10392,"http://pubchem.ncbi.nlm.nih.gov/compound/10392","chebi","Phenylcarbamic acid///Carbanilic acid///Carbanilsaeure///Phenylcarbamidsaeure///n-carboxyaniline///N-Phenylformohydroxamic acid///N-Hydroxy-N-phenylformamide///CCRIS 5135///Formamide, N-hydroxy-N-phenyl-///501-82-6///FORMOHYDROXAMIC ACID, N-PHENYL-///BRN 2081248///phenyl-carbamic acid///Carbamic acid, phenyl-///Carbamic acid,N-phenyl-///AC1L1V3N///AC1Q5WW9///SCHEMBL7634///N-PHENYLCARBAMIC ACID///UNII-M19U56546G///CHEBI:52496///CTK4J2222///PWXJULSLLONQHY-UHFFFAOYSA-N///AR-1K6583///M19U56546G///LS-69721///OR256673///OR274355///0-15-00-00008 (Beilstein Handbook Reference)",null,97441,"CHEBI:52496","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52496",null,"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Phenylcarbamic acid","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",0,1,0,10392,"http://pubchem.ncbi.nlm.nih.gov/compound/10392","chebi","Phenylcarbamic acid///Carbanilic acid///Carbanilsaeure///Phenylcarbamidsaeure///n-carboxyaniline///N-Phenylformohydroxamic acid///N-Hydroxy-N-phenylformamide///CCRIS 5135///Formamide, N-hydroxy-N-phenyl-///501-82-6///FORMOHYDROXAMIC ACID, N-PHENYL-///BRN 2081248///phenyl-carbamic acid///Carbamic acid, phenyl-///Carbamic acid,N-phenyl-///AC1L1V3N///AC1Q5WW9///SCHEMBL7634///N-PHENYLCARBAMIC ACID///UNII-M19U56546G///CHEBI:52496///CTK4J2222///PWXJULSLLONQHY-UHFFFAOYSA-N///AR-1K6583///M19U56546G///LS-69721///OR256673///OR274355///0-15-00-00008 (Beilstein Handbook Reference)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.8683927,385895.90625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935356140136719, 2112.73681640625), (56.942996978759766, 7975.26953125), (56.965763092041016, 1731.1427001953125), (69.470329284667969, 1460.3466796875), (72.938034057617188, 19026.49609375), (73.938453674316406, 2089.918701171875), (74.953414916992188, 3416.75537109375), (84.960411071777344, 144760.40625), (87.702705383300781, 1564.3790283203125), (90.948356628417969, 53562.3828125), (91.054763793945312, 2971.1103515625), (91.948554992675781, 9487.6025390625), (92.050010681152344, 2198.00537109375), (93.070350646972656, 2638.3466796875), (94.065650939941406, 2048.408447265625), (95.049751281738281, 16345.4443359375), (95.086013793945312, 2002.91943359375), (102.97087097167969, 26689.87109375), (106.94303131103516, 2901.0888671875), (108.95908355712891, 12740.18359375), (108.96514892578125, 1674.0880126953125), (110.06026458740234, 10602.9462890625), (116.97252655029297, 2782.531005859375), (118.94297027587891, 8951.8134765625), (119.94412994384766, 1718.2615966796875), (120.04459381103516, 24576.66015625), (120.98111724853516, 10886.3271484375), (121.02877044677734, 141851.484375), (122.03192138671875, 2606.10791015625), (122.52749633789062, 1638.610107421875), (136.9537353515625, 13708.62890625), (137.95425415039062, 3161.99658203125), (138.03434753417969, 12015.8779296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BPSNETAIJADFTO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00479080842695,"BPSNETAIJADFTO-UHFFFAOYSA-N",11062,{"$nulls":3},"C7H7NO2","HMDB60722","http://www.hmdb.ca/metabolites/HMDB60722",null,"InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"2-(pyridin-2-yl)acetic acid","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",0,1,0,85318,"http://pubchem.ncbi.nlm.nih.gov/compound/85318","hmdb","2-(pyridin-2-yl)acetic acid///13115-43-0///2-Pyridineacetic acid///2-PYRIDYLACETIC ACID///BPSNETAIJADFTO-UHFFFAOYSA-N///2-pyridyl-acetic acid///pyridine-2-acetic acid///pyridin-2-ylacetic acid///(2-pyridyl)-acetic acid///pyridin-2-yl-acetic acid///2-Pyridinylacetic acid #///2-PYRIDYLACETICACID///pyridine-2-yl-acetic acid///(pyridin-2-yl)acetic acid///2-pyridin-2-ylacetic acid///AC1Q5VK9///2-(2-pyridinyl)acetic acid///SCHEMBL21298///AC1Q752C///2-(pyridin-2-yl)-acetic acid///CHEMBL1801660///UNII-13Z7401TV3///ZINC156530///AC1L3989///ANW-52566///AR-1E5287///AKOS000200429///13Z7401TV3///MCULE-6540788884///QC-1763///RP01106///TRA0035732///AJ-13833///AK-89545///BC653678///HE030327///HE274649///SC-20933///AB0039873///DB-050624///KB-175297///TX-016523///AM20050758///ST24027662///Y7391///A23992///W-205336///F1967-3208///2-(2-Pyridyl)acetic acid;Pyridine-2-acetic acid;2-Pyridylacetic acid",null,11062,{"$nulls":3},"C7H7NO2","HMDB60722","http://www.hmdb.ca/metabolites/HMDB60722",null,"InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"2-(pyridin-2-yl)acetic acid","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",0,1,0,85318,"http://pubchem.ncbi.nlm.nih.gov/compound/85318","hmdb","2-(pyridin-2-yl)acetic acid///13115-43-0///2-Pyridineacetic acid///2-PYRIDYLACETIC ACID///BPSNETAIJADFTO-UHFFFAOYSA-N///2-pyridyl-acetic acid///pyridine-2-acetic acid///pyridin-2-ylacetic acid///(2-pyridyl)-acetic acid///pyridin-2-yl-acetic acid///2-Pyridinylacetic acid #///2-PYRIDYLACETICACID///pyridine-2-yl-acetic acid///(pyridin-2-yl)acetic acid///2-pyridin-2-ylacetic acid///AC1Q5VK9///2-(2-pyridinyl)acetic acid///SCHEMBL21298///AC1Q752C///2-(pyridin-2-yl)-acetic acid///CHEMBL1801660///UNII-13Z7401TV3///ZINC156530///AC1L3989///ANW-52566///AR-1E5287///AKOS000200429///13Z7401TV3///MCULE-6540788884///QC-1763///RP01106///TRA0035732///AJ-13833///AK-89545///BC653678///HE030327///HE274649///SC-20933///AB0039873///DB-050624///KB-175297///TX-016523///AM20050758///ST24027662///Y7391///A23992///W-205336///F1967-3208///2-(2-Pyridyl)acetic acid;Pyridine-2-acetic acid;2-Pyridylacetic acid",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.8683927,385895.90625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935356140136719, 2112.73681640625), (56.942996978759766, 7975.26953125), (56.965763092041016, 1731.1427001953125), (69.470329284667969, 1460.3466796875), (72.938034057617188, 19026.49609375), (73.938453674316406, 2089.918701171875), (74.953414916992188, 3416.75537109375), (84.960411071777344, 144760.40625), (87.702705383300781, 1564.3790283203125), (90.948356628417969, 53562.3828125), (91.054763793945312, 2971.1103515625), (91.948554992675781, 9487.6025390625), (92.050010681152344, 2198.00537109375), (93.070350646972656, 2638.3466796875), (94.065650939941406, 2048.408447265625), (95.049751281738281, 16345.4443359375), (95.086013793945312, 2002.91943359375), (102.97087097167969, 26689.87109375), (106.94303131103516, 2901.0888671875), (108.95908355712891, 12740.18359375), (108.96514892578125, 1674.0880126953125), (110.06026458740234, 10602.9462890625), (116.97252655029297, 2782.531005859375), (118.94297027587891, 8951.8134765625), (119.94412994384766, 1718.2615966796875), (120.04459381103516, 24576.66015625), (120.98111724853516, 10886.3271484375), (121.02877044677734, 141851.484375), (122.03192138671875, 2606.10791015625), (122.52749633789062, 1638.610107421875), (136.9537353515625, 13708.62890625), (137.95425415039062, 3161.99658203125), (138.03434753417969, 12015.8779296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GFCNBJDXQMZOOC-AATRIKPKSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00462579945164,"GFCNBJDXQMZOOC-AATRIKPKSA-N",34429,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",{"$nulls":5},"SALICYLALDOXIME",137.047678464,"Salicylaldoxime","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H","GFCNBJDXQMZOOC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",0,1,0,5359280,"http://pubchem.ncbi.nlm.nih.gov/compound/5359280","wikidata///metacyc","Salicylaldoxime///Saldox///Salicylaldehydoxime///o-Hydroxybenzaldoxime///2-Hydroxybenzaldoxime///2-Hydroxybenzaldehyde oxime///Benzaldehyde, 2-hydroxy-, oxime///o-Hydroxybenzaldehyde oxime///Salicylaldehyde oxime///(2-Hydroxyphenylmethylene)azanol///NSC 5057///UNII-2QTV2A0T5Q///2QTV2A0T5Q///SALICYLALDEHYDE, OXIME///2-[(hydroxyimino)methyl]phenol///94-67-7///EINECS 202-353-8///BRN 1859881///AI3-10566///2-((hydroxyimino)methyl)phenol///ORIHZIZPTZTNCU-UHFFFAOYSA-N///ORIHZIZPTZTNCU-VMPITWQZSA-N///AC1NSDY3///84172_ALDRICH///SCHEMBL133728///SCHEMBL135614///ARONIS013932///SCHEMBL2596948///84172_FLUKA///(1Z)-2-hydroxybenzaldehyde oxime///MFCD00002120///SBB080181///2-[(1E)-(hydroxyimino)methyl]phenol///AKOS000119903///ZINC100199383///LS-144131///ST45050637///X6796///C-4384///1-08-00-00520 (Beilstein Handbook Reference)///T5666487///(6E)-6-[(hydroxyamino)methylidene]cyclohexa-2,4-dien-1-one",null,34429,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",{"$nulls":5},"SALICYLALDOXIME",137.047678464,"Salicylaldoxime","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H","GFCNBJDXQMZOOC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",0,1,0,5359280,"http://pubchem.ncbi.nlm.nih.gov/compound/5359280","wikidata///metacyc","Salicylaldoxime///Saldox///Salicylaldehydoxime///o-Hydroxybenzaldoxime///2-Hydroxybenzaldoxime///2-Hydroxybenzaldehyde oxime///Benzaldehyde, 2-hydroxy-, oxime///o-Hydroxybenzaldehyde oxime///Salicylaldehyde oxime///(2-Hydroxyphenylmethylene)azanol///NSC 5057///UNII-2QTV2A0T5Q///2QTV2A0T5Q///SALICYLALDEHYDE, OXIME///2-[(hydroxyimino)methyl]phenol///94-67-7///EINECS 202-353-8///BRN 1859881///AI3-10566///2-((hydroxyimino)methyl)phenol///ORIHZIZPTZTNCU-UHFFFAOYSA-N///ORIHZIZPTZTNCU-VMPITWQZSA-N///AC1NSDY3///84172_ALDRICH///SCHEMBL133728///SCHEMBL135614///ARONIS013932///SCHEMBL2596948///84172_FLUKA///(1Z)-2-hydroxybenzaldehyde oxime///MFCD00002120///SBB080181///2-[(1E)-(hydroxyimino)methyl]phenol///AKOS000119903///ZINC100199383///LS-144131///ST45050637///X6796///C-4384///1-08-00-00520 (Beilstein Handbook Reference)///T5666487///(6E)-6-[(hydroxyamino)methylidene]cyclohexa-2,4-dien-1-one",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.8683927,385895.90625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935356140136719, 2112.73681640625), (56.942996978759766, 7975.26953125), (56.965763092041016, 1731.1427001953125), (69.470329284667969, 1460.3466796875), (72.938034057617188, 19026.49609375), (73.938453674316406, 2089.918701171875), (74.953414916992188, 3416.75537109375), (84.960411071777344, 144760.40625), (87.702705383300781, 1564.3790283203125), (90.948356628417969, 53562.3828125), (91.054763793945312, 2971.1103515625), (91.948554992675781, 9487.6025390625), (92.050010681152344, 2198.00537109375), (93.070350646972656, 2638.3466796875), (94.065650939941406, 2048.408447265625), (95.049751281738281, 16345.4443359375), (95.086013793945312, 2002.91943359375), (102.97087097167969, 26689.87109375), (106.94303131103516, 2901.0888671875), (108.95908355712891, 12740.18359375), (108.96514892578125, 1674.0880126953125), (110.06026458740234, 10602.9462890625), (116.97252655029297, 2782.531005859375), (118.94297027587891, 8951.8134765625), (119.94412994384766, 1718.2615966796875), (120.04459381103516, 24576.66015625), (120.98111724853516, 10886.3271484375), (121.02877044677734, 141851.484375), (122.03192138671875, 2606.10791015625), (122.52749633789062, 1638.610107421875), (136.9537353515625, 13708.62890625), (137.95425415039062, 3161.99658203125), (138.03434753417969, 12015.8779296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BHLZAJPXLXRFAO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0307167257516,"BHLZAJPXLXRFAO-UHFFFAOYSA-N",9002,"CHEBI:20550","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:20550","A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen para- to the hydroxy group is substituted by an amino group.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"5-Aminosalicylaldehyde","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",0,1,0,9543212,"http://pubchem.ncbi.nlm.nih.gov/compound/9543212","chebi","5-Aminosalicylaldehyde///5-Amino-2-hydroxybenzaldehyde///Benzaldehyde, 5-amino-2-hydroxy-///5-AMINO SALICYLALDEHYDE///58186-71-3///2-Hydroxy-5-aminobenzaldehyde///SCHEMBL6380412///CHEBI:20550///CTK1F0323///BHLZAJPXLXRFAO-UHFFFAOYSA-N///SBB065213///ZINC38788649///AKOS006342430///MB01352///OR288998///BB 0262665///I01-7307",null,9002,"CHEBI:20550","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:20550","A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen para- to the hydroxy group is substituted by an amino group.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"5-Aminosalicylaldehyde","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",0,1,0,9543212,"http://pubchem.ncbi.nlm.nih.gov/compound/9543212","chebi","5-Aminosalicylaldehyde///5-Amino-2-hydroxybenzaldehyde///Benzaldehyde, 5-amino-2-hydroxy-///5-AMINO SALICYLALDEHYDE///58186-71-3///2-Hydroxy-5-aminobenzaldehyde///SCHEMBL6380412///CHEBI:20550///CTK1F0323///BHLZAJPXLXRFAO-UHFFFAOYSA-N///SBB065213///ZINC38788649///AKOS006342430///MB01352///OR288998///BB 0262665///I01-7307",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.8683927,385895.90625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935356140136719, 2112.73681640625), (56.942996978759766, 7975.26953125), (56.965763092041016, 1731.1427001953125), (69.470329284667969, 1460.3466796875), (72.938034057617188, 19026.49609375), (73.938453674316406, 2089.918701171875), (74.953414916992188, 3416.75537109375), (84.960411071777344, 144760.40625), (87.702705383300781, 1564.3790283203125), (90.948356628417969, 53562.3828125), (91.054763793945312, 2971.1103515625), (91.948554992675781, 9487.6025390625), (92.050010681152344, 2198.00537109375), (93.070350646972656, 2638.3466796875), (94.065650939941406, 2048.408447265625), (95.049751281738281, 16345.4443359375), (95.086013793945312, 2002.91943359375), (102.97087097167969, 26689.87109375), (106.94303131103516, 2901.0888671875), (108.95908355712891, 12740.18359375), (108.96514892578125, 1674.0880126953125), (110.06026458740234, 10602.9462890625), (116.97252655029297, 2782.531005859375), (118.94297027587891, 8951.8134765625), (119.94412994384766, 1718.2615966796875), (120.04459381103516, 24576.66015625), (120.98111724853516, 10886.3271484375), (121.02877044677734, 141851.484375), (122.03192138671875, 2606.10791015625), (122.52749633789062, 1638.610107421875), (136.9537353515625, 13708.62890625), (137.95425415039062, 3161.99658203125), (138.03434753417969, 12015.8779296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HWMYXZFRJDEBKC-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00481241409544,"HWMYXZFRJDEBKC-UHFFFAOYSA-N",45313,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",{"$nulls":5},"CPD-9149",137.047678464,"5-Methylpicolinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",0,1,0,199575,"http://pubchem.ncbi.nlm.nih.gov/compound/199575","metacyc","5-Methylpicolinic acid///5-Methylpyridine-2-carboxylic acid///4434-13-3///5-Methyl-2-pyridinecarboxylic acid///Picolinic acid, 5-methyl-///5-Methylpyridine-2-carboxylicacid///SBB052876///2-Pyridinecarboxylic acid, 5-methyl-///BRN 0112043///5-methylpicolic acid///PubChem22648///ACMC-1AO0V///AC1L57NP///5-METHYLPICOLINICACID///SCHEMBL82620///CTK1D5971///HWMYXZFRJDEBKC-UHFFFAOYSA-N///ACT03808///ZINC2383150///5-methyl-pyridine-2-carboxylic acid///2-Pyridinecarboxylicacid, 5-methyl-///ANW-30092///MFCD01704358///AKOS012258416///AB09798///CG-0700///CM-1305///CS10458///MCULE-3552865301///RP01111///AC-14309///AJ-34942///AK-27814///BC207540///BR-27814///HE030322///KB-43823///SC-28824///SY013189///AB0003725///DB-013296///LS-109683///ST2412107///TR-017071///4CH-006680///AM20070237///FT-0647493///W6322///2-Pyridinecarboxylic acid, 5-methyl- (9CI)///M67425///S-3995///5-22-02-00333 (Beilstein Handbook Reference)///I02-0937",null,45313,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",{"$nulls":5},"CPD-9149",137.047678464,"5-Methylpicolinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",0,1,0,199575,"http://pubchem.ncbi.nlm.nih.gov/compound/199575","metacyc","5-Methylpicolinic acid///5-Methylpyridine-2-carboxylic acid///4434-13-3///5-Methyl-2-pyridinecarboxylic acid///Picolinic acid, 5-methyl-///5-Methylpyridine-2-carboxylicacid///SBB052876///2-Pyridinecarboxylic acid, 5-methyl-///BRN 0112043///5-methylpicolic acid///PubChem22648///ACMC-1AO0V///AC1L57NP///5-METHYLPICOLINICACID///SCHEMBL82620///CTK1D5971///HWMYXZFRJDEBKC-UHFFFAOYSA-N///ACT03808///ZINC2383150///5-methyl-pyridine-2-carboxylic acid///2-Pyridinecarboxylicacid, 5-methyl-///ANW-30092///MFCD01704358///AKOS012258416///AB09798///CG-0700///CM-1305///CS10458///MCULE-3552865301///RP01111///AC-14309///AJ-34942///AK-27814///BC207540///BR-27814///HE030322///KB-43823///SC-28824///SY013189///AB0003725///DB-013296///LS-109683///ST2412107///TR-017071///4CH-006680///AM20070237///FT-0647493///W6322///2-Pyridinecarboxylic acid, 5-methyl- (9CI)///M67425///S-3995///5-22-02-00333 (Beilstein Handbook Reference)///I02-0937",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.8683927,385895.90625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935356140136719, 2112.73681640625), (56.942996978759766, 7975.26953125), (56.965763092041016, 1731.1427001953125), (69.470329284667969, 1460.3466796875), (72.938034057617188, 19026.49609375), (73.938453674316406, 2089.918701171875), (74.953414916992188, 3416.75537109375), (84.960411071777344, 144760.40625), (87.702705383300781, 1564.3790283203125), (90.948356628417969, 53562.3828125), (91.054763793945312, 2971.1103515625), (91.948554992675781, 9487.6025390625), (92.050010681152344, 2198.00537109375), (93.070350646972656, 2638.3466796875), (94.065650939941406, 2048.408447265625), (95.049751281738281, 16345.4443359375), (95.086013793945312, 2002.91943359375), (102.97087097167969, 26689.87109375), (106.94303131103516, 2901.0888671875), (108.95908355712891, 12740.18359375), (108.96514892578125, 1674.0880126953125), (110.06026458740234, 10602.9462890625), (116.97252655029297, 2782.531005859375), (118.94297027587891, 8951.8134765625), (119.94412994384766, 1718.2615966796875), (120.04459381103516, 24576.66015625), (120.98111724853516, 10886.3271484375), (121.02877044677734, 141851.484375), (122.03192138671875, 2606.10791015625), (122.52749633789062, 1638.610107421875), (136.9537353515625, 13708.62890625), (137.95425415039062, 3161.99658203125), (138.03434753417969, 12015.8779296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QXSAKPUBHTZHKW-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0313562479117,"QXSAKPUBHTZHKW-UHFFFAOYSA-N",104153,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",{"$nulls":5},"CPD-17684",137.047678464,"4-Hydroxybenzamide","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",0,1,0,65052,"http://pubchem.ncbi.nlm.nih.gov/compound/65052","metacyc","4-Hydroxybenzamide///619-57-8///p-Hydroxybenzamide///Benzamide, 4-hydroxy-///4-Hydroxy-benzamide///CHEMBL123617///QXSAKPUBHTZHKW-UHFFFAOYSA-N///4-hydroxy benzamide///SBB058350///4-Hydroxybenzamide (p-Hydroxybenzamide)///41911-58-4///1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-HYDROXYPHENYL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE///4-oxidanylbenzamide///ZINC00157088///ACMC-1APVC///para-hydroxybenzoic amide///p-Hydroxyphenyl acetamide///AC1Q4ZDX///para-hydroxy benzoic amide///AC1L22HG///UNII-9OU5YD093J///Oprea1_692786///SCHEMBL162830///270253_ALDRICH///9OU5YD093J///SCHEMBL10792133///CTK2F7050///ZINC157088///EINECS 210-602-7///4-HYDROXY-BENZOIC ACID,AMIDE///ANW-34012///BDBM50106201///MFCD00007997///NSC524134///AKOS000121433///MCULE-2259075244///NSC 524134///NSC-524134///AJ-14878///AK-64212///AK151255///AN-46664///BC219028///KB-86414///OR000776///OR269360///ZB006549///AB1004383///AI3-15540///DB-054032",null,104153,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",{"$nulls":5},"CPD-17684",137.047678464,"4-Hydroxybenzamide","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",0,1,0,65052,"http://pubchem.ncbi.nlm.nih.gov/compound/65052","metacyc","4-Hydroxybenzamide///619-57-8///p-Hydroxybenzamide///Benzamide, 4-hydroxy-///4-Hydroxy-benzamide///CHEMBL123617///QXSAKPUBHTZHKW-UHFFFAOYSA-N///4-hydroxy benzamide///SBB058350///4-Hydroxybenzamide (p-Hydroxybenzamide)///41911-58-4///1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-HYDROXYPHENYL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE///4-oxidanylbenzamide///ZINC00157088///ACMC-1APVC///para-hydroxybenzoic amide///p-Hydroxyphenyl acetamide///AC1Q4ZDX///para-hydroxy benzoic amide///AC1L22HG///UNII-9OU5YD093J///Oprea1_692786///SCHEMBL162830///270253_ALDRICH///9OU5YD093J///SCHEMBL10792133///CTK2F7050///ZINC157088///EINECS 210-602-7///4-HYDROXY-BENZOIC ACID,AMIDE///ANW-34012///BDBM50106201///MFCD00007997///NSC524134///AKOS000121433///MCULE-2259075244///NSC 524134///NSC-524134///AJ-14878///AK-64212///AK151255///AN-46664///BC219028///KB-86414///OR000776///OR269360///ZB006549///AB1004383///AI3-15540///DB-054032",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.8683927,385895.90625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935356140136719, 2112.73681640625), (56.942996978759766, 7975.26953125), (56.965763092041016, 1731.1427001953125), (69.470329284667969, 1460.3466796875), (72.938034057617188, 19026.49609375), (73.938453674316406, 2089.918701171875), (74.953414916992188, 3416.75537109375), (84.960411071777344, 144760.40625), (87.702705383300781, 1564.3790283203125), (90.948356628417969, 53562.3828125), (91.054763793945312, 2971.1103515625), (91.948554992675781, 9487.6025390625), (92.050010681152344, 2198.00537109375), (93.070350646972656, 2638.3466796875), (94.065650939941406, 2048.408447265625), (95.049751281738281, 16345.4443359375), (95.086013793945312, 2002.91943359375), (102.97087097167969, 26689.87109375), (106.94303131103516, 2901.0888671875), (108.95908355712891, 12740.18359375), (108.96514892578125, 1674.0880126953125), (110.06026458740234, 10602.9462890625), (116.97252655029297, 2782.531005859375), (118.94297027587891, 8951.8134765625), (119.94412994384766, 1718.2615966796875), (120.04459381103516, 24576.66015625), (120.98111724853516, 10886.3271484375), (121.02877044677734, 141851.484375), (122.03192138671875, 2606.10791015625), (122.52749633789062, 1638.610107421875), (136.9537353515625, 13708.62890625), (137.95425415039062, 3161.99658203125), (138.03434753417969, 12015.8779296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LMGGPKYAWHDOLR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0307167257516,"LMGGPKYAWHDOLR-UHFFFAOYSA-N",68885,"CHEBI:78237","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78237","A hydroxybenzaldehyde that is 4-hydroxybenzaldehyde bearing an additional amino substituent at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N",{"$nulls":5},"CPD-7367",137.047678464,"3-amino-4-hydroxybenzaldehyde","InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N",0,1,0,11521082,"http://pubchem.ncbi.nlm.nih.gov/compound/11521082","chebi///metacyc","3-amino-4-hydroxybenzaldehyde///163036-58-6///SCHEMBL79952///CHEBI:78237///ZINC36225078///AKOS006339713///MB13575///AK342729///OR038409",null,68885,"CHEBI:78237","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78237","A hydroxybenzaldehyde that is 4-hydroxybenzaldehyde bearing an additional amino substituent at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N",{"$nulls":5},"CPD-7367",137.047678464,"3-amino-4-hydroxybenzaldehyde","InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N",0,1,0,11521082,"http://pubchem.ncbi.nlm.nih.gov/compound/11521082","chebi///metacyc","3-amino-4-hydroxybenzaldehyde///163036-58-6///SCHEMBL79952///CHEBI:78237///ZINC36225078///AKOS006339713///MB13575///AK342729///OR038409",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.8683927,385895.90625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935356140136719, 2112.73681640625), (56.942996978759766, 7975.26953125), (56.965763092041016, 1731.1427001953125), (69.470329284667969, 1460.3466796875), (72.938034057617188, 19026.49609375), (73.938453674316406, 2089.918701171875), (74.953414916992188, 3416.75537109375), (84.960411071777344, 144760.40625), (87.702705383300781, 1564.3790283203125), (90.948356628417969, 53562.3828125), (91.054763793945312, 2971.1103515625), (91.948554992675781, 9487.6025390625), (92.050010681152344, 2198.00537109375), (93.070350646972656, 2638.3466796875), (94.065650939941406, 2048.408447265625), (95.049751281738281, 16345.4443359375), (95.086013793945312, 2002.91943359375), (102.97087097167969, 26689.87109375), (106.94303131103516, 2901.0888671875), (108.95908355712891, 12740.18359375), (108.96514892578125, 1674.0880126953125), (110.06026458740234, 10602.9462890625), (116.97252655029297, 2782.531005859375), (118.94297027587891, 8951.8134765625), (119.94412994384766, 1718.2615966796875), (120.04459381103516, 24576.66015625), (120.98111724853516, 10886.3271484375), (121.02877044677734, 141851.484375), (122.03192138671875, 2606.10791015625), (122.52749633789062, 1638.610107421875), (136.9537353515625, 13708.62890625), (137.95425415039062, 3161.99658203125), (138.03434753417969, 12015.8779296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GDACOBAFWPGBOL-OWOJBTEDSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00479078854053,"GDACOBAFWPGBOL-OWOJBTEDSA-N",171162,null,null,"No description","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+","GDACOBAFWPGBOL-OWOJBTEDSA-N",{"$nulls":6},137.047678464,"Untitled","InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)","GDACOBAFWPGBOL-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+","GDACOBAFWPGBOL-OWOJBTEDSA-N",0,0,0,{"$nulls":5},171162,null,null,"No description","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+","GDACOBAFWPGBOL-OWOJBTEDSA-N",{"$nulls":6},137.047678464,"Untitled","InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)","GDACOBAFWPGBOL-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+","GDACOBAFWPGBOL-OWOJBTEDSA-N",0,0,0,{"$nulls":5},704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.8683927,385895.90625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935356140136719, 2112.73681640625), (56.942996978759766, 7975.26953125), (56.965763092041016, 1731.1427001953125), (69.470329284667969, 1460.3466796875), (72.938034057617188, 19026.49609375), (73.938453674316406, 2089.918701171875), (74.953414916992188, 3416.75537109375), (84.960411071777344, 144760.40625), (87.702705383300781, 1564.3790283203125), (90.948356628417969, 53562.3828125), (91.054763793945312, 2971.1103515625), (91.948554992675781, 9487.6025390625), (92.050010681152344, 2198.00537109375), (93.070350646972656, 2638.3466796875), (94.065650939941406, 2048.408447265625), (95.049751281738281, 16345.4443359375), (95.086013793945312, 2002.91943359375), (102.97087097167969, 26689.87109375), (106.94303131103516, 2901.0888671875), (108.95908355712891, 12740.18359375), (108.96514892578125, 1674.0880126953125), (110.06026458740234, 10602.9462890625), (116.97252655029297, 2782.531005859375), (118.94297027587891, 8951.8134765625), (119.94412994384766, 1718.2615966796875), (120.04459381103516, 24576.66015625), (120.98111724853516, 10886.3271484375), (121.02877044677734, 141851.484375), (122.03192138671875, 2606.10791015625), (122.52749633789062, 1638.610107421875), (136.9537353515625, 13708.62890625), (137.95425415039062, 3161.99658203125), (138.03434753417969, 12015.8779296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QZYHIOPPLUPUJF-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000709815423913,"QZYHIOPPLUPUJF-UHFFFAOYSA-N",104829,"CHEBI:39931","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39931","A mononitrotoluene carrying a nitro group at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",null,"C19486","http://www.genome.jp/dbget-bin/www_bget?C19486",null,null,"3-NITROTOLUENE",137.047678464,"3-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",0,1,0,7422,"http://pubchem.ncbi.nlm.nih.gov/compound/7422","chebi///metacyc","3-Nitrotoluene///1-Methyl-3-nitrobenzene///m-Nitrotoluene///99-08-1///3-Nitrotoluol///Benzene, 1-methyl-3-nitro-///Toluene, m-nitro-///m-Methylnitrobenzene///3-Methylnitrobenzene///m-Nitrotoluol///meta-Nitrotoluol///1-methyl-3-nitro-benzene///Nitrotoluene, m-///Nitrotoluene, m-isomer///CCRIS 2312///CHEMBL114059///CHEBI:39931///HSDB 2937///QZYHIOPPLUPUJF-UHFFFAOYSA-N///NSC 9578///EINECS 202-728-6///DSSTox_CID_1831///DSSTox_RID_76354///DSSTox_GSID_21831///CAS-99-08-1///3NT///m-nitro toluene///AC1Q5ATZ///3-Methyl-1-nitrobenzene///AC1L1OQ7///NSC 9578 (Related)///WLN: WNR C1///SCHEMBL92055///N27314_ALDRICH///MLS001055494///UNII-29A9W826KQ///442394_SUPELCO///45986_RIEDEL///m-Nitrotoluene, liquid or solid///SCHEMBL10731554///45986_FLUKA///74070_FLUKA///CTK3J2824///NSC9578///29A9W826KQ///HMS3039H14///LTBB002341///ACMC-209796///NSC-9578///ZINC1700066",null,104829,"CHEBI:39931","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39931","A mononitrotoluene carrying a nitro group at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",null,"C19486","http://www.genome.jp/dbget-bin/www_bget?C19486",null,null,"3-NITROTOLUENE",137.047678464,"3-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",0,1,0,7422,"http://pubchem.ncbi.nlm.nih.gov/compound/7422","chebi///metacyc","3-Nitrotoluene///1-Methyl-3-nitrobenzene///m-Nitrotoluene///99-08-1///3-Nitrotoluol///Benzene, 1-methyl-3-nitro-///Toluene, m-nitro-///m-Methylnitrobenzene///3-Methylnitrobenzene///m-Nitrotoluol///meta-Nitrotoluol///1-methyl-3-nitro-benzene///Nitrotoluene, m-///Nitrotoluene, m-isomer///CCRIS 2312///CHEMBL114059///CHEBI:39931///HSDB 2937///QZYHIOPPLUPUJF-UHFFFAOYSA-N///NSC 9578///EINECS 202-728-6///DSSTox_CID_1831///DSSTox_RID_76354///DSSTox_GSID_21831///CAS-99-08-1///3NT///m-nitro toluene///AC1Q5ATZ///3-Methyl-1-nitrobenzene///AC1L1OQ7///NSC 9578 (Related)///WLN: WNR C1///SCHEMBL92055///N27314_ALDRICH///MLS001055494///UNII-29A9W826KQ///442394_SUPELCO///45986_RIEDEL///m-Nitrotoluene, liquid or solid///SCHEMBL10731554///45986_FLUKA///74070_FLUKA///CTK3J2824///NSC9578///29A9W826KQ///HMS3039H14///LTBB002341///ACMC-209796///NSC-9578///ZINC1700066",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.8683927,385895.90625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935356140136719, 2112.73681640625), (56.942996978759766, 7975.26953125), (56.965763092041016, 1731.1427001953125), (69.470329284667969, 1460.3466796875), (72.938034057617188, 19026.49609375), (73.938453674316406, 2089.918701171875), (74.953414916992188, 3416.75537109375), (84.960411071777344, 144760.40625), (87.702705383300781, 1564.3790283203125), (90.948356628417969, 53562.3828125), (91.054763793945312, 2971.1103515625), (91.948554992675781, 9487.6025390625), (92.050010681152344, 2198.00537109375), (93.070350646972656, 2638.3466796875), (94.065650939941406, 2048.408447265625), (95.049751281738281, 16345.4443359375), (95.086013793945312, 2002.91943359375), (102.97087097167969, 26689.87109375), (106.94303131103516, 2901.0888671875), (108.95908355712891, 12740.18359375), (108.96514892578125, 1674.0880126953125), (110.06026458740234, 10602.9462890625), (116.97252655029297, 2782.531005859375), (118.94297027587891, 8951.8134765625), (119.94412994384766, 1718.2615966796875), (120.04459381103516, 24576.66015625), (120.98111724853516, 10886.3271484375), (121.02877044677734, 141851.484375), (122.03192138671875, 2606.10791015625), (122.52749633789062, 1638.610107421875), (136.9537353515625, 13708.62890625), (137.95425415039062, 3161.99658203125), (138.03434753417969, 12015.8779296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ALYNCZNDIQEVRV-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0288787302496,"ALYNCZNDIQEVRV-UHFFFAOYSA-N",3558,"CHEBI:30753///CHEBI:17836","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30753///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17836","An  aromatic amino-acid anion that is the conjugate base of 4-aminobenzoic acid.///An aminobenzoic acid in which the amino group is para to the carboxy group.","C7H7NO2","HMDB01392","http://www.hmdb.ca/metabolites/HMDB01392",null,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",null,"C00568","http://www.genome.jp/dbget-bin/www_bget?C00568",null,null,"P-AMINO-BENZOATE",137.047678464,"4-aminobenzoic acid","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",0,1,0,978,"http://pubchem.ncbi.nlm.nih.gov/compound/978","chebi///msmls///wikidata///metacyc///hmdb","4-aminobenzoic acid///p-aminobenzoic acid///150-13-0///PABA///para-aminobenzoic acid///Vitamin BX///Hachemina///Paraminol///Sunbrella///p-Carboxyaniline///4-Carboxyaniline///Pabacyd///Pabafilm///Pabamine///Paranate///Amben///p-Carboxyphenylamine///Potaba///Romavit///Bacterial vitamin H1///Vitamin H'///Anticanitic vitamin///Benzoic acid, 4-amino-///1-Amino-4-carboxybenzene///Chromotrichia factor///RVPaba Lipstick///Papacidum///Rvpaba///Trichochromogenic factor///Anti-chromotrichia factor///Pabagel///Pabanol///Acidum paraminobenzoicum///Benzoic acid, p-amino-///ABEE///Kyselina p-aminobenzoova///para-aminobenzoate///Anticantic vitamin///Vitamin H1///p-Aminobenzoesaeure///4-Aminobenzoesaeure///4-Carboxyphenylamine///p-amino-Benzoic acid///Acido p-aminobenzoico///PAB///4-AMINO-BENZOIC ACID///gamma-Aminobenzoic acid///benzoic acid, 4-amino///Caswell No. 033B///Actipol///Aniline-4-carboxylic acid///gamma-Aminobenzoate///Trochromogenic factor///4-Amino benzoic acid///Acido p-aminobenzoico [Italian]///Aniline-4-carboxylate///CHEBI:30753///Kyselina p-aminobenzoova [Czech]///Antichromotrichia factor///P-AMINO-BENZOATE///UNII-TL2TJE8QTX///Aminobenzoic acid (USP)///.gamma.-Aminobenzoic acid///CHEMBL542///EPA Pesticide Chemical Code 233300///BRN 0471605///AI3-02436///AMINOBENZOIC ACID, PARA///CCRIS 6209///HSDB 6840///Vitamin-?Bx///ALYNCZNDIQEVRV-UHFFFAOYSA-N///NSC 7627///Vitamin-?H1///EINECS 205-753-0///SBB058665///NCGC00091051-01///Aminobenzoic acid [USP]///DSSTox_CID_4466///DSSTox_RID_77411///DSSTox_GSID_24466///C7H6KNO2///CAS-150-13-0///SMR000471833///p-carboxy aniline///4-aminobenzoicacid///Aminobenzoate Acid///4-aminobenzoic-acid///p-amino benzoic acid///PubChem13422///Spectrum_000036///RVPaba lipstick (TN)///TL2TJE8QTX///AC1L1AGH///Spectrum2_000123///Spectrum3_000294///Spectrum4_000142///Spectrum5_000778///ACMC-209d3t///bmse000066///bmse000887///bmse000916///Epitope ID:115017///AMINOBENZOIC-4 ACID///AC1Q51TY///SCHEMBL8249///H-4-ABZ-OH///Oprea1_221096///BSPBio_001828///KBioGR_000584///KBioSS_000396///ZINC920///KSC176C0R///MLS001066325///MLS001335919///MLS001335920///A9878_SIGMA///BIDD:ER0375///DivK1c_000783///SPBio_000166///PARA AMINO BENZOIC ACID///100536_ALDRICH///429767_ALDRICH///442401_SUPELCO///RARECHEM AL BO 0238///component of Presun (Salt/Mix)///SCHEMBL13232108///06940_FLUKA///CTK0H6108///HMDB01392///KBio1_000783///KBio2_000396///KBio2_002964///KBio2_005532///KBio3_001328///PABA; Vitamin Bx; Vitamin H1///NSC7627///NINDS_000783///OTAVA-BB 1509951///150-13-0 4-aminobenzoic acid///HMS2269E10///LABOTEST-BB LTBB000459///WT266///ACN-S002281///ACT09225///HY-B1008///NSC-7627///Tox21_111069///Tox21_201702///Tox21_300087///ANW-21255///BDBM50145829///LABOTEST-BB LT03328355///LS-873///MFCD00007894///STK397441///AKOS000118983///Tox21_111069_1///AM86626///AN-8338///AS00762///CS-4505///DB02362///MCULE-3535374816///RP20337///RP20341///TRA0043379///IDI1_000783///NCGC00091051-02///NCGC00091051-03///NCGC00091051-04///NCGC00253923-01///NCGC00259251-01///4CN-1246///AC-11504///AJ-07938///AK-41178///BC227499///KB-36496///NCI60_041683///OR033996///OR343012///AB1002526///DB-028695///Sodium Aminobenzoate (4-Aminobenzoic Acid)///ST2411106///TL8001088///TR-032893///A0269///FT-0617557///ST50632536///3297-EP2308861A1///3297-EP2308868A1///3297-EP2311809A1///6761-EP1441224A2///6761-EP2295402A2///C00568///D02456///Q-9193///48316-EP2281563A1///48316-EP2308874A1///48316-EP2311494A1///3B4-0133///I01-2046///Q-200432///T6060463///F2191-0259///4A5E7DD8-8A22-4642-86BF-05B778C0C78E///InChI=1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10///8014-65-1",null,3558,"CHEBI:30753///CHEBI:17836","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30753///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17836","An  aromatic amino-acid anion that is the conjugate base of 4-aminobenzoic acid.///An aminobenzoic acid in which the amino group is para to the carboxy group.","C7H7NO2","HMDB01392","http://www.hmdb.ca/metabolites/HMDB01392",null,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",null,"C00568","http://www.genome.jp/dbget-bin/www_bget?C00568",null,null,"P-AMINO-BENZOATE",137.047678464,"4-aminobenzoic acid","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",0,1,0,978,"http://pubchem.ncbi.nlm.nih.gov/compound/978","chebi///msmls///wikidata///metacyc///hmdb","4-aminobenzoic acid///p-aminobenzoic acid///150-13-0///PABA///para-aminobenzoic acid///Vitamin BX///Hachemina///Paraminol///Sunbrella///p-Carboxyaniline///4-Carboxyaniline///Pabacyd///Pabafilm///Pabamine///Paranate///Amben///p-Carboxyphenylamine///Potaba///Romavit///Bacterial vitamin H1///Vitamin H'///Anticanitic vitamin///Benzoic acid, 4-amino-///1-Amino-4-carboxybenzene///Chromotrichia factor///RVPaba Lipstick///Papacidum///Rvpaba///Trichochromogenic factor///Anti-chromotrichia factor///Pabagel///Pabanol///Acidum paraminobenzoicum///Benzoic acid, p-amino-///ABEE///Kyselina p-aminobenzoova///para-aminobenzoate///Anticantic vitamin///Vitamin H1///p-Aminobenzoesaeure///4-Aminobenzoesaeure///4-Carboxyphenylamine///p-amino-Benzoic acid///Acido p-aminobenzoico///PAB///4-AMINO-BENZOIC ACID///gamma-Aminobenzoic acid///benzoic acid, 4-amino///Caswell No. 033B///Actipol///Aniline-4-carboxylic acid///gamma-Aminobenzoate///Trochromogenic factor///4-Amino benzoic acid///Acido p-aminobenzoico [Italian]///Aniline-4-carboxylate///CHEBI:30753///Kyselina p-aminobenzoova [Czech]///Antichromotrichia factor///P-AMINO-BENZOATE///UNII-TL2TJE8QTX///Aminobenzoic acid (USP)///.gamma.-Aminobenzoic acid///CHEMBL542///EPA Pesticide Chemical Code 233300///BRN 0471605///AI3-02436///AMINOBENZOIC ACID, PARA///CCRIS 6209///HSDB 6840///Vitamin-?Bx///ALYNCZNDIQEVRV-UHFFFAOYSA-N///NSC 7627///Vitamin-?H1///EINECS 205-753-0///SBB058665///NCGC00091051-01///Aminobenzoic acid [USP]///DSSTox_CID_4466///DSSTox_RID_77411///DSSTox_GSID_24466///C7H6KNO2///CAS-150-13-0///SMR000471833///p-carboxy aniline///4-aminobenzoicacid///Aminobenzoate Acid///4-aminobenzoic-acid///p-amino benzoic acid///PubChem13422///Spectrum_000036///RVPaba lipstick (TN)///TL2TJE8QTX///AC1L1AGH///Spectrum2_000123///Spectrum3_000294///Spectrum4_000142///Spectrum5_000778///ACMC-209d3t///bmse000066///bmse000887///bmse000916///Epitope ID:115017///AMINOBENZOIC-4 ACID///AC1Q51TY///SCHEMBL8249///H-4-ABZ-OH///Oprea1_221096///BSPBio_001828///KBioGR_000584///KBioSS_000396///ZINC920///KSC176C0R///MLS001066325///MLS001335919///MLS001335920///A9878_SIGMA///BIDD:ER0375///DivK1c_000783///SPBio_000166///PARA AMINO BENZOIC ACID///100536_ALDRICH///429767_ALDRICH///442401_SUPELCO///RARECHEM AL BO 0238///component of Presun (Salt/Mix)///SCHEMBL13232108///06940_FLUKA///CTK0H6108///HMDB01392///KBio1_000783///KBio2_000396///KBio2_002964///KBio2_005532///KBio3_001328///PABA; Vitamin Bx; Vitamin H1///NSC7627///NINDS_000783///OTAVA-BB 1509951///150-13-0 4-aminobenzoic acid///HMS2269E10///LABOTEST-BB LTBB000459///WT266///ACN-S002281///ACT09225///HY-B1008///NSC-7627///Tox21_111069///Tox21_201702///Tox21_300087///ANW-21255///BDBM50145829///LABOTEST-BB LT03328355///LS-873///MFCD00007894///STK397441///AKOS000118983///Tox21_111069_1///AM86626///AN-8338///AS00762///CS-4505///DB02362///MCULE-3535374816///RP20337///RP20341///TRA0043379///IDI1_000783///NCGC00091051-02///NCGC00091051-03///NCGC00091051-04///NCGC00253923-01///NCGC00259251-01///4CN-1246///AC-11504///AJ-07938///AK-41178///BC227499///KB-36496///NCI60_041683///OR033996///OR343012///AB1002526///DB-028695///Sodium Aminobenzoate (4-Aminobenzoic Acid)///ST2411106///TL8001088///TR-032893///A0269///FT-0617557///ST50632536///3297-EP2308861A1///3297-EP2308868A1///3297-EP2311809A1///6761-EP1441224A2///6761-EP2295402A2///C00568///D02456///Q-9193///48316-EP2281563A1///48316-EP2308874A1///48316-EP2311494A1///3B4-0133///I01-2046///Q-200432///T6060463///F2191-0259///4A5E7DD8-8A22-4642-86BF-05B778C0C78E///InChI=1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10///8014-65-1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.8683927,385895.90625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935356140136719, 2112.73681640625), (56.942996978759766, 7975.26953125), (56.965763092041016, 1731.1427001953125), (69.470329284667969, 1460.3466796875), (72.938034057617188, 19026.49609375), (73.938453674316406, 2089.918701171875), (74.953414916992188, 3416.75537109375), (84.960411071777344, 144760.40625), (87.702705383300781, 1564.3790283203125), (90.948356628417969, 53562.3828125), (91.054763793945312, 2971.1103515625), (91.948554992675781, 9487.6025390625), (92.050010681152344, 2198.00537109375), (93.070350646972656, 2638.3466796875), (94.065650939941406, 2048.408447265625), (95.049751281738281, 16345.4443359375), (95.086013793945312, 2002.91943359375), (102.97087097167969, 26689.87109375), (106.94303131103516, 2901.0888671875), (108.95908355712891, 12740.18359375), (108.96514892578125, 1674.0880126953125), (110.06026458740234, 10602.9462890625), (116.97252655029297, 2782.531005859375), (118.94297027587891, 8951.8134765625), (119.94412994384766, 1718.2615966796875), (120.04459381103516, 24576.66015625), (120.98111724853516, 10886.3271484375), (121.02877044677734, 141851.484375), (122.03192138671875, 2606.10791015625), (122.52749633789062, 1638.610107421875), (136.9537353515625, 13708.62890625), (137.95425415039062, 3161.99658203125), (138.03434753417969, 12015.8779296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WGNUNYPERJMVRM-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00484409724318,"WGNUNYPERJMVRM-UHFFFAOYSA-N",133793,"CHEBI:86390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86390","A monocarboxylic acid that is acetic acid substituted by a (pyridin-3-yl) group. It is a metabolite of nicotine and other tobacco alkaloids.","C7H7NO2","HMDB01538","http://www.hmdb.ca/metabolites/HMDB01538",null,"InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",{"$nulls":5},"3-PYRIDYLACETIC-ACID",137.047678464,"3-pyridineacetic acid","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",0,1,0,108,"http://pubchem.ncbi.nlm.nih.gov/compound/108","chebi///metacyc///hmdb","3-pyridineacetic acid///3-pyridylacetic acid///501-81-5///2-(pyridin-3-yl)acetic acid///piridil///coletin///lessterol///lioxone///minedil///toneon///Piristerol///2-(3-pyridyl)acetic acid///pyridin-3-ylacetic acid///pyridine-3-acetic acid///2-pyridin-3-ylacetic acid///homonicotinic acid///3-Pyridylaceticacid///alpha-(3-Pyridyl)acetic acid///Pyridin-3-ylacetate///3-pyridylacetate///3-pyridyl acetic acid///3-Carboxymethylpyridine///a-(3-Pyridyl)acetate///2-(3-Pyridyl)acetate///NSC70769///alpha-(3-Pyridyl)acetate///2-(Pyridin-3-yl)acetate///a-(3-Pyridyl)acetic acid///(pyridin-3-yl)acetic acid///CHEBI:86390///3-Pyridineacetic acid HCl///WGNUNYPERJMVRM-UHFFFAOYSA-N///NSC 70769///NSC-70769///SBB005848///3-Pyridylaceticacidhydrochloride///13445-43-7///3-PYRIDINEACETIC ACID,SODIUM SALT (1:1)///3-Pyridinylacetic acid///3-pyridine-acetic acid///3-Pyridine acetic acid///ACMC-1ATTG///AC1Q5VJZ///(3-pyridinyl)acetic acid///pyridin-3-yl-acetic acid///3-(Carboxymethyl)pyridine///3-Pyridinylacetic acid #///AC1L18HX///AC1Q74ZD///NCIStruc1_001832",null,133793,"CHEBI:86390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86390","A monocarboxylic acid that is acetic acid substituted by a (pyridin-3-yl) group. It is a metabolite of nicotine and other tobacco alkaloids.","C7H7NO2","HMDB01538","http://www.hmdb.ca/metabolites/HMDB01538",null,"InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",{"$nulls":5},"3-PYRIDYLACETIC-ACID",137.047678464,"3-pyridineacetic acid","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",0,1,0,108,"http://pubchem.ncbi.nlm.nih.gov/compound/108","chebi///metacyc///hmdb","3-pyridineacetic acid///3-pyridylacetic acid///501-81-5///2-(pyridin-3-yl)acetic acid///piridil///coletin///lessterol///lioxone///minedil///toneon///Piristerol///2-(3-pyridyl)acetic acid///pyridin-3-ylacetic acid///pyridine-3-acetic acid///2-pyridin-3-ylacetic acid///homonicotinic acid///3-Pyridylaceticacid///alpha-(3-Pyridyl)acetic acid///Pyridin-3-ylacetate///3-pyridylacetate///3-pyridyl acetic acid///3-Carboxymethylpyridine///a-(3-Pyridyl)acetate///2-(3-Pyridyl)acetate///NSC70769///alpha-(3-Pyridyl)acetate///2-(Pyridin-3-yl)acetate///a-(3-Pyridyl)acetic acid///(pyridin-3-yl)acetic acid///CHEBI:86390///3-Pyridineacetic acid HCl///WGNUNYPERJMVRM-UHFFFAOYSA-N///NSC 70769///NSC-70769///SBB005848///3-Pyridylaceticacidhydrochloride///13445-43-7///3-PYRIDINEACETIC ACID,SODIUM SALT (1:1)///3-Pyridinylacetic acid///3-pyridine-acetic acid///3-Pyridine acetic acid///ACMC-1ATTG///AC1Q5VJZ///(3-pyridinyl)acetic acid///pyridin-3-yl-acetic acid///3-(Carboxymethyl)pyridine///3-Pyridinylacetic acid #///AC1L18HX///AC1Q74ZD///NCIStruc1_001832",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.8683927,385895.90625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935356140136719, 2112.73681640625), (56.942996978759766, 7975.26953125), (56.965763092041016, 1731.1427001953125), (69.470329284667969, 1460.3466796875), (72.938034057617188, 19026.49609375), (73.938453674316406, 2089.918701171875), (74.953414916992188, 3416.75537109375), (84.960411071777344, 144760.40625), (87.702705383300781, 1564.3790283203125), (90.948356628417969, 53562.3828125), (91.054763793945312, 2971.1103515625), (91.948554992675781, 9487.6025390625), (92.050010681152344, 2198.00537109375), (93.070350646972656, 2638.3466796875), (94.065650939941406, 2048.408447265625), (95.049751281738281, 16345.4443359375), (95.086013793945312, 2002.91943359375), (102.97087097167969, 26689.87109375), (106.94303131103516, 2901.0888671875), (108.95908355712891, 12740.18359375), (108.96514892578125, 1674.0880126953125), (110.06026458740234, 10602.9462890625), (116.97252655029297, 2782.531005859375), (118.94297027587891, 8951.8134765625), (119.94412994384766, 1718.2615966796875), (120.04459381103516, 24576.66015625), (120.98111724853516, 10886.3271484375), (121.02877044677734, 141851.484375), (122.03192138671875, 2606.10791015625), (122.52749633789062, 1638.610107421875), (136.9537353515625, 13708.62890625), (137.95425415039062, 3161.99658203125), (138.03434753417969, 12015.8779296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SKZKKFZAGNVIMN-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0117706133663,"SKZKKFZAGNVIMN-UHFFFAOYSA-N",114151,"CHEBI:32114","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32114","The simplest member of the class of salicylamides derived from salicylic acid.","C7H7NO2","HMDB15687","http://www.hmdb.ca/metabolites/HMDB15687",null,"InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",null,"D01811","http://www.genome.jp/dbget-bin/www_bget?D01811",null,null,"SALICYLAMIDE",137.047678464,"salicylamide","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",0,1,0,5147,"http://pubchem.ncbi.nlm.nih.gov/compound/5147","chebi///msmls///wikidata///metacyc///hmdb","salicylamide///2-Hydroxybenzamide///65-45-2///o-Hydroxybenzamide///Benzamide, 2-hydroxy-///Salicylic acid amide///2-Carbamoylphenol///2-Carboxamidophenol///Algiamida///Amidosal///Dolomide///Dropsprin///Eggosalil///Flarpirina///Morsarinas///Panithal///Raspberin///Salamide///Saliamid///Saliamin///Salizell///Serramida///Algamon///Allevin///Anamid///Andasol///Novecyl///Oramid///Salamid///Salicim///Salipur///Salrin///Salymid///Acket///Afko-Sal///Amid-Sal///Benzamide, o-hydroxy-///Salicilamida///Salicilamide///Salicylamidum///Salizell (VAN)///Benesal (VAN)///OHB///Salicilamide [DCIT]///Salicilamide [Italian]///Amid kyseliny salicylove///NSC 3115///UNII-EM8BM710ZC///Salicylamidum [INN-Latin]///H.P. 34",null,114151,"CHEBI:32114","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32114","The simplest member of the class of salicylamides derived from salicylic acid.","C7H7NO2","HMDB15687","http://www.hmdb.ca/metabolites/HMDB15687",null,"InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",null,"D01811","http://www.genome.jp/dbget-bin/www_bget?D01811",null,null,"SALICYLAMIDE",137.047678464,"salicylamide","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",0,1,0,5147,"http://pubchem.ncbi.nlm.nih.gov/compound/5147","chebi///msmls///wikidata///metacyc///hmdb","salicylamide///2-Hydroxybenzamide///65-45-2///o-Hydroxybenzamide///Benzamide, 2-hydroxy-///Salicylic acid amide///2-Carbamoylphenol///2-Carboxamidophenol///Algiamida///Amidosal///Dolomide///Dropsprin///Eggosalil///Flarpirina///Morsarinas///Panithal///Raspberin///Salamide///Saliamid///Saliamin///Salizell///Serramida///Algamon///Allevin///Anamid///Andasol///Novecyl///Oramid///Salamid///Salicim///Salipur///Salrin///Salymid///Acket///Afko-Sal///Amid-Sal///Benzamide, o-hydroxy-///Salicilamida///Salicilamide///Salicylamidum///Salizell (VAN)///Benesal (VAN)///OHB///Salicilamide [DCIT]///Salicilamide [Italian]///Amid kyseliny salicylove///NSC 3115///UNII-EM8BM710ZC///Salicylamidum [INN-Latin]///H.P. 34",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.8683927,385895.90625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935356140136719, 2112.73681640625), (56.942996978759766, 7975.26953125), (56.965763092041016, 1731.1427001953125), (69.470329284667969, 1460.3466796875), (72.938034057617188, 19026.49609375), (73.938453674316406, 2089.918701171875), (74.953414916992188, 3416.75537109375), (84.960411071777344, 144760.40625), (87.702705383300781, 1564.3790283203125), (90.948356628417969, 53562.3828125), (91.054763793945312, 2971.1103515625), (91.948554992675781, 9487.6025390625), (92.050010681152344, 2198.00537109375), (93.070350646972656, 2638.3466796875), (94.065650939941406, 2048.408447265625), (95.049751281738281, 16345.4443359375), (95.086013793945312, 2002.91943359375), (102.97087097167969, 26689.87109375), (106.94303131103516, 2901.0888671875), (108.95908355712891, 12740.18359375), (108.96514892578125, 1674.0880126953125), (110.06026458740234, 10602.9462890625), (116.97252655029297, 2782.531005859375), (118.94297027587891, 8951.8134765625), (119.94412994384766, 1718.2615966796875), (120.04459381103516, 24576.66015625), (120.98111724853516, 10886.3271484375), (121.02877044677734, 141851.484375), (122.03192138671875, 2606.10791015625), (122.52749633789062, 1638.610107421875), (136.9537353515625, 13708.62890625), (137.95425415039062, 3161.99658203125), (138.03434753417969, 12015.8779296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZPTVNYMJQHSSEA-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000709815423913,"ZPTVNYMJQHSSEA-UHFFFAOYSA-N",155910,"CHEBI:35227","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35227","A mononitrotoluene that consists of toluene bearing a nitro substituent at the 4-position.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",null,"C14394","http://www.genome.jp/dbget-bin/www_bget?C14394",null,null,"CPD-701",137.047678464,"4-NITROTOLUENE","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",0,1,0,7473,"http://pubchem.ncbi.nlm.nih.gov/compound/7473","chebi///wikidata///metacyc","4-NITROTOLUENE///1-Methyl-4-nitrobenzene///p-Nitrotoluene///99-99-0///4-Methylnitrobenzene///4-Nitrotoluol///Benzene, 1-methyl-4-nitro-///Toluene, p-nitro-///p-Methylnitrobenzene///para-Nitrotoluol///Nitrotoluene, p-///Nitrotoluene, p-isomer///NCI-C60537///Nitrotoluenos [Spanish]///NSC 9579///1-methyl-4-nitro-benzene///CCRIS 2313///CHEMBL155320///CHEBI:35227///HSDB 1158///ZPTVNYMJQHSSEA-UHFFFAOYSA-N///NCI 9579///EINECS 202-808-0///AI3-15394///DSSTox_CID_3792///DSSTox_RID_77192///DSSTox_GSID_23792///CAS-99-99-0///Nitrotoluenos///para-nitrotoluene///p-nitrophenylmethane///ACMC-209sep///AC1L1OUA///AC1Q5ASD///UNII-E88IMG14EX///WLN: WNR D1///E88IMG14EX///SCHEMBL73252///N27322_ALDRICH///MLS001055386///BIDD:ER0243///LS-5///SCHEMBL7147554///p-Nitrotoluene, liquid or solid///SCHEMBL14468668///CTK3J2825///NSC9579///2-METHYL-5-NITRO BENZENE///HMS3039N17///LABOTEST-BB LTBB002342",null,155910,"CHEBI:35227","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35227","A mononitrotoluene that consists of toluene bearing a nitro substituent at the 4-position.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",null,"C14394","http://www.genome.jp/dbget-bin/www_bget?C14394",null,null,"CPD-701",137.047678464,"4-NITROTOLUENE","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",0,1,0,7473,"http://pubchem.ncbi.nlm.nih.gov/compound/7473","chebi///wikidata///metacyc","4-NITROTOLUENE///1-Methyl-4-nitrobenzene///p-Nitrotoluene///99-99-0///4-Methylnitrobenzene///4-Nitrotoluol///Benzene, 1-methyl-4-nitro-///Toluene, p-nitro-///p-Methylnitrobenzene///para-Nitrotoluol///Nitrotoluene, p-///Nitrotoluene, p-isomer///NCI-C60537///Nitrotoluenos [Spanish]///NSC 9579///1-methyl-4-nitro-benzene///CCRIS 2313///CHEMBL155320///CHEBI:35227///HSDB 1158///ZPTVNYMJQHSSEA-UHFFFAOYSA-N///NCI 9579///EINECS 202-808-0///AI3-15394///DSSTox_CID_3792///DSSTox_RID_77192///DSSTox_GSID_23792///CAS-99-99-0///Nitrotoluenos///para-nitrotoluene///p-nitrophenylmethane///ACMC-209sep///AC1L1OUA///AC1Q5ASD///UNII-E88IMG14EX///WLN: WNR D1///E88IMG14EX///SCHEMBL73252///N27322_ALDRICH///MLS001055386///BIDD:ER0243///LS-5///SCHEMBL7147554///p-Nitrotoluene, liquid or solid///SCHEMBL14468668///CTK3J2825///NSC9579///2-METHYL-5-NITRO BENZENE///HMS3039N17///LABOTEST-BB LTBB002342",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.8683927,385895.90625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935356140136719, 2112.73681640625), (56.942996978759766, 7975.26953125), (56.965763092041016, 1731.1427001953125), (69.470329284667969, 1460.3466796875), (72.938034057617188, 19026.49609375), (73.938453674316406, 2089.918701171875), (74.953414916992188, 3416.75537109375), (84.960411071777344, 144760.40625), (87.702705383300781, 1564.3790283203125), (90.948356628417969, 53562.3828125), (91.054763793945312, 2971.1103515625), (91.948554992675781, 9487.6025390625), (92.050010681152344, 2198.00537109375), (93.070350646972656, 2638.3466796875), (94.065650939941406, 2048.408447265625), (95.049751281738281, 16345.4443359375), (95.086013793945312, 2002.91943359375), (102.97087097167969, 26689.87109375), (106.94303131103516, 2901.0888671875), (108.95908355712891, 12740.18359375), (108.96514892578125, 1674.0880126953125), (110.06026458740234, 10602.9462890625), (116.97252655029297, 2782.531005859375), (118.94297027587891, 8951.8134765625), (119.94412994384766, 1718.2615966796875), (120.04459381103516, 24576.66015625), (120.98111724853516, 10886.3271484375), (121.02877044677734, 141851.484375), (122.03192138671875, 2606.10791015625), (122.52749633789062, 1638.610107421875), (136.9537353515625, 13708.62890625), (137.95425415039062, 3161.99658203125), (138.03434753417969, 12015.8779296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GTFWIYJIEXNAOL-PWNYCUMCSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0303521554592,"GTFWIYJIEXNAOL-PWNYCUMCSA-N",37923,"CHEBI:57264","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57264","Zwitterionic form of 4-fluoro-L-threonine.","C4H8FNO3",{"$nulls":3},"InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3-/m1/s1","GTFWIYJIEXNAOL-PWNYCUMCSA-N",{"$nulls":6},137.048821336,"ZINC13352121","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)","GTFWIYJIEXNAOL-UHFFFAOYSA-N","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3-/m1/s1","GTFWIYJIEXNAOL-PWNYCUMCSA-N",0,1,0,92446663,"http://pubchem.ncbi.nlm.nih.gov/compound/92446663","chebi","ZINC13352121",null,37923,"CHEBI:57264","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57264","Zwitterionic form of 4-fluoro-L-threonine.","C4H8FNO3",{"$nulls":3},"InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3-/m1/s1","GTFWIYJIEXNAOL-PWNYCUMCSA-N",{"$nulls":6},137.048821336,"ZINC13352121","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)","GTFWIYJIEXNAOL-UHFFFAOYSA-N","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3-/m1/s1","GTFWIYJIEXNAOL-PWNYCUMCSA-N",0,1,0,92446663,"http://pubchem.ncbi.nlm.nih.gov/compound/92446663","chebi","ZINC13352121",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.8683927,385895.90625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935356140136719, 2112.73681640625), (56.942996978759766, 7975.26953125), (56.965763092041016, 1731.1427001953125), (69.470329284667969, 1460.3466796875), (72.938034057617188, 19026.49609375), (73.938453674316406, 2089.918701171875), (74.953414916992188, 3416.75537109375), (84.960411071777344, 144760.40625), (87.702705383300781, 1564.3790283203125), (90.948356628417969, 53562.3828125), (91.054763793945312, 2971.1103515625), (91.948554992675781, 9487.6025390625), (92.050010681152344, 2198.00537109375), (93.070350646972656, 2638.3466796875), (94.065650939941406, 2048.408447265625), (95.049751281738281, 16345.4443359375), (95.086013793945312, 2002.91943359375), (102.97087097167969, 26689.87109375), (106.94303131103516, 2901.0888671875), (108.95908355712891, 12740.18359375), (108.96514892578125, 1674.0880126953125), (110.06026458740234, 10602.9462890625), (116.97252655029297, 2782.531005859375), (118.94297027587891, 8951.8134765625), (119.94412994384766, 1718.2615966796875), (120.04459381103516, 24576.66015625), (120.98111724853516, 10886.3271484375), (121.02877044677734, 141851.484375), (122.03192138671875, 2606.10791015625), (122.52749633789062, 1638.610107421875), (136.9537353515625, 13708.62890625), (137.95425415039062, 3161.99658203125), (138.03434753417969, 12015.8779296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GTFWIYJIEXNAOL-GBXIJSLDSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0303521554592,"GTFWIYJIEXNAOL-GBXIJSLDSA-N",37932,"CHEBI:11986","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:11986",null,"C4H8FNO3",{"$nulls":3},"InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1","GTFWIYJIEXNAOL-GBXIJSLDSA-N",null,"C15533","http://www.genome.jp/dbget-bin/www_bget?C15533",null,null,"CPD-12710",137.048821336,"4-Fluorothreonine","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)","GTFWIYJIEXNAOL-UHFFFAOYSA-N","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1","GTFWIYJIEXNAOL-GBXIJSLDSA-N",0,1,0,128057,"http://pubchem.ncbi.nlm.nih.gov/compound/128057","chebi///metacyc","4-Fluorothreonine///4-fluoro-L-threonine///(2S,3S)-2-amino-4-fluoro-3-hydroxybutanoic acid///102130-93-8///Threonine, 4-fluoro-///L-Threonine, 4-fluoro-///89426-34-6///BRN 4372061///(2S,3S)-2-amino-4-fluoro-3-hydroxybutanoicacid///AC1L2T3T///C4H8FNO3///(2S,3S)-4-fluorothreonine///SCHEMBL4862149///CHEBI:11986///CTK3E8016///GTFWIYJIEXNAOL-GBXIJSLDSA-N///ZINC5131963///7595AC///AKOS006279840///AKOS015854039///AK251421///AM003886///DB-058766///LS-153754///TR-000558///BB 0261790///FT-0682445///C15533///I14-14593",null,37932,"CHEBI:11986","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:11986",null,"C4H8FNO3",{"$nulls":3},"InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1","GTFWIYJIEXNAOL-GBXIJSLDSA-N",null,"C15533","http://www.genome.jp/dbget-bin/www_bget?C15533",null,null,"CPD-12710",137.048821336,"4-Fluorothreonine","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)","GTFWIYJIEXNAOL-UHFFFAOYSA-N","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1","GTFWIYJIEXNAOL-GBXIJSLDSA-N",0,1,0,128057,"http://pubchem.ncbi.nlm.nih.gov/compound/128057","chebi///metacyc","4-Fluorothreonine///4-fluoro-L-threonine///(2S,3S)-2-amino-4-fluoro-3-hydroxybutanoic acid///102130-93-8///Threonine, 4-fluoro-///L-Threonine, 4-fluoro-///89426-34-6///BRN 4372061///(2S,3S)-2-amino-4-fluoro-3-hydroxybutanoicacid///AC1L2T3T///C4H8FNO3///(2S,3S)-4-fluorothreonine///SCHEMBL4862149///CHEBI:11986///CTK3E8016///GTFWIYJIEXNAOL-GBXIJSLDSA-N///ZINC5131963///7595AC///AKOS006279840///AKOS015854039///AK251421///AM003886///DB-058766///LS-153754///TR-000558///BB 0261790///FT-0682445///C15533///I14-14593",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.8683927,385895.90625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935356140136719, 2112.73681640625), (56.942996978759766, 7975.26953125), (56.965763092041016, 1731.1427001953125), (69.470329284667969, 1460.3466796875), (72.938034057617188, 19026.49609375), (73.938453674316406, 2089.918701171875), (74.953414916992188, 3416.75537109375), (84.960411071777344, 144760.40625), (87.702705383300781, 1564.3790283203125), (90.948356628417969, 53562.3828125), (91.054763793945312, 2971.1103515625), (91.948554992675781, 9487.6025390625), (92.050010681152344, 2198.00537109375), (93.070350646972656, 2638.3466796875), (94.065650939941406, 2048.408447265625), (95.049751281738281, 16345.4443359375), (95.086013793945312, 2002.91943359375), (102.97087097167969, 26689.87109375), (106.94303131103516, 2901.0888671875), (108.95908355712891, 12740.18359375), (108.96514892578125, 1674.0880126953125), (110.06026458740234, 10602.9462890625), (116.97252655029297, 2782.531005859375), (118.94297027587891, 8951.8134765625), (119.94412994384766, 1718.2615966796875), (120.04459381103516, 24576.66015625), (120.98111724853516, 10886.3271484375), (121.02877044677734, 141851.484375), (122.03192138671875, 2606.10791015625), (122.52749633789062, 1638.610107421875), (136.9537353515625, 13708.62890625), (137.95425415039062, 3161.99658203125), (138.03434753417969, 12015.8779296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MJHPFRRMGOFOJL-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0973753940704,"MJHPFRRMGOFOJL-UHFFFAOYSA-N",166528,null,null,"No description","C2H4N2O4",{"$nulls":3},"InChI=1S/C2H4N2O4/c5-2(6)1-3-4(7)8/h3H,1H2,(H,5,6)","MJHPFRRMGOFOJL-UHFFFAOYSA-N",{"$nulls":6},120.017106608,"Untitled","InChI=1S/C2H4N2O4/c5-2(6)1-3-4(7)8/h3H,1H2,(H,5,6)","MJHPFRRMGOFOJL-UHFFFAOYSA-N","InChI=1S/C2H4N2O4/c5-2(6)1-3-4(7)8/h3H,1H2,(H,5,6)","MJHPFRRMGOFOJL-UHFFFAOYSA-N",0,0,0,{"$nulls":5},166528,null,null,"No description","C2H4N2O4",{"$nulls":3},"InChI=1S/C2H4N2O4/c5-2(6)1-3-4(7)8/h3H,1H2,(H,5,6)","MJHPFRRMGOFOJL-UHFFFAOYSA-N",{"$nulls":6},120.017106608,"Untitled","InChI=1S/C2H4N2O4/c5-2(6)1-3-4(7)8/h3H,1H2,(H,5,6)","MJHPFRRMGOFOJL-UHFFFAOYSA-N","InChI=1S/C2H4N2O4/c5-2(6)1-3-4(7)8/h3H,1H2,(H,5,6)","MJHPFRRMGOFOJL-UHFFFAOYSA-N",0,0,0,{"$nulls":5},704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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A colourless, high-boiling (285C) liquid that is miscible with both water and hydrocarbons, it is used as an industrial solvent, particularly for the purification of hydrocarbon mixtures by liquid-vapour extraction.","C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",{"$nulls":5},"CPD-3747",120.024500496,"SULFOLANE","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",0,1,0,31347,"http://pubchem.ncbi.nlm.nih.gov/compound/31347","chebi///wikidata///metacyc","SULFOLANE///Tetramethylene sulfone///126-33-0///Tetrahydrothiophene 1,1-dioxide///Sulpholane///Sulfolan///Sulphoxaline///1,1-Dioxothiolan///Dioxothiolan///Sulfalone///Thiophan sulfone///Bondelane A///Bondolane A///Thiophane dioxide///Thiacyclopentane dioxide///Cyclotetramethylene sulfone///Tetrahydrothiophene dioxide///Thiolane-1,1-dioxide///Dihydrobutadiene sulfone///Thiophene, tetrahydro-, 1,1-dioxide///Cyclic tetramethylene sulfone///1,1-Dioxidetetrahydrothiophene///thiolane 1,1-dioxide///1,1-Dioxidetetrahydrothiofuran///Dihydrobutadiene sulphone///Tetrahydrothiophene 1-dioxide///Thiocyclopentane-1,1-dioxide///2,3,4,5-Tetrahydrothiophene-1,1-dioxide///NSC 46443///1??-thiolane-1,1-dione///UNII-Y5L06AH4G5///C4H8O2S///Tetrahydrothiofen-1,1-dioxid///CCRIS 2310///HSDB 122///CHEBI:74794///HXJUTPCZVOIRIF-UHFFFAOYSA-N///EINECS 204-783-1///SBB057389///thiolane-1,1-dione///Tetrahydrothiofen-1,1-dioxid [Czech]///TETRAHYDROTHIOPHENE-1,1-DIOXIDE///BRN 0107765///AI3-09541///sulpholan///tetramethylenesulfone///tetramethylenesulphone///tetramethylene-sulfone///tetramethylene sulphone///Thiophane 1,1-dioxide///ACMC-1CMZQ///AC1Q6YTQ///WLN: T5SWTJ///DSSTox_CID_7037///AC1L1LG5///AC1Q1I4D///DSSTox_RID_78286///DSSTox_GSID_27037///SCHEMBL14301///1|E?-thiolane-1,1-dione///T22209_ALDRICH///KSC490Q3R///Tetrahydothiophene-1,1-dioxide///tetrahydrothiophen-1,1-dioxide///Y5L06AH4G5///1,1-Dioxide tetrahydrothiofuran///Jsp001679///CHEMBL3186899///(CH2)4SO2///88965_FLUKA///CTK3J0838///tetra-hydrothiophene-1,1-dioxide///tetrahydro-thiophene-1,1-dioxide///Tetrahydrothiophene, 1,1-dioxide///BB_SC-6657///EBD38266///NSC46443///ZINC3860777///Thiophene, 1,1-dioxide-tetrahydro-///Thiophene,tetrahydro-, 1,1-dioxide///Tox21_200628///ANW-18925///MFCD00005484///NSC-46443///STL268898///ZINC03860777///1-oxo-1|E4-thiolan-1-ium-1-olate///AKOS002676003///AKOS015955444///MCULE-3506686856///NE10398///RP19381///TRA0036185///2,4,5-Tetrahydrothiophene-1,1-dioxide///NCGC00248771-01///NCGC00258182-01///AN-22976///BC200816///CAS-126-33-0///HE027259///HE304522///KB-60651///R591///SC-46369///AB1003528///DB-038059///LS-153187///TR-003859///FT-0689267///ST50998869///EN300-18394///7668-EP2269986A1///7668-EP2269993A1///7668-EP2270002A1///7668-EP2270113A1///7668-EP2272832A1///7668-EP2272849A1///7668-EP2272935A1///7668-EP2275407A1///7668-EP2275414A1///7668-EP2289897A1///7668-EP2292596A2///7668-EP2292597A1///7668-EP2295399A2///7668-EP2298763A1///7668-EP2298772A1///7668-EP2301924A1///7668-EP2305651A1///7668-EP2305667A2///7668-EP2305685A1///7668-EP2305686A1///7668-EP2308838A1///7668-EP2308839A1///7668-EP2308854A1///7668-EP2308867A2///7668-EP2308870A2///7668-EP2309584A1///7668-EP2371797A1///7668-EP2371798A1///7668-EP2371800A1///7668-EP2371804A1///7668-EP2377842A1///7668-EP2380568A1///12641-EP2295402A2///12641-EP2308840A1///12641-EP2316831A1///25535-EP2277868A1///25535-EP2277869A1///25535-EP2277870A1///25535-EP2292608A1///25535-EP2298769A1///25535-EP2308857A1///25535-EP2308878A2///25535-EP2314580A1///25827-EP2272517A1///25827-EP2298746A1///25827-EP2305250A1///25827-EP2305682A1///25827-EP2308879A1///25827-EP2315303A1///5-17-01-00039 (Beilstein Handbook Reference)///3B4-1248///I09-1620///W-108395///F1294-0027///Tetrahydrothiophene 1,1-dioxide; Tetramethylene sulfone///Tetramethylene sulfone; Tetrahydrothiophene 1,1-dioxide///InChI=1/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H///208252-54-4",null,45561,"CHEBI:74794","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74794","A member of the class of tetrahydrothiophenes that is tetrahydrothiophene in which the sulfur has been oxidised to give the corresponding sulfone. A colourless, high-boiling (285C) liquid that is miscible with both water and hydrocarbons, it is used as an industrial solvent, particularly for the purification of hydrocarbon mixtures by liquid-vapour extraction.","C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",{"$nulls":5},"CPD-3747",120.024500496,"SULFOLANE","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",0,1,0,31347,"http://pubchem.ncbi.nlm.nih.gov/compound/31347","chebi///wikidata///metacyc","SULFOLANE///Tetramethylene sulfone///126-33-0///Tetrahydrothiophene 1,1-dioxide///Sulpholane///Sulfolan///Sulphoxaline///1,1-Dioxothiolan///Dioxothiolan///Sulfalone///Thiophan sulfone///Bondelane A///Bondolane A///Thiophane dioxide///Thiacyclopentane dioxide///Cyclotetramethylene sulfone///Tetrahydrothiophene dioxide///Thiolane-1,1-dioxide///Dihydrobutadiene sulfone///Thiophene, tetrahydro-, 1,1-dioxide///Cyclic tetramethylene sulfone///1,1-Dioxidetetrahydrothiophene///thiolane 1,1-dioxide///1,1-Dioxidetetrahydrothiofuran///Dihydrobutadiene sulphone///Tetrahydrothiophene 1-dioxide///Thiocyclopentane-1,1-dioxide///2,3,4,5-Tetrahydrothiophene-1,1-dioxide///NSC 46443///1??-thiolane-1,1-dione///UNII-Y5L06AH4G5///C4H8O2S///Tetrahydrothiofen-1,1-dioxid///CCRIS 2310///HSDB 122///CHEBI:74794///HXJUTPCZVOIRIF-UHFFFAOYSA-N///EINECS 204-783-1///SBB057389///thiolane-1,1-dione///Tetrahydrothiofen-1,1-dioxid [Czech]///TETRAHYDROTHIOPHENE-1,1-DIOXIDE///BRN 0107765///AI3-09541///sulpholan///tetramethylenesulfone///tetramethylenesulphone///tetramethylene-sulfone///tetramethylene sulphone///Thiophane 1,1-dioxide///ACMC-1CMZQ///AC1Q6YTQ///WLN: T5SWTJ///DSSTox_CID_7037///AC1L1LG5///AC1Q1I4D///DSSTox_RID_78286///DSSTox_GSID_27037///SCHEMBL14301///1|E?-thiolane-1,1-dione///T22209_ALDRICH///KSC490Q3R///Tetrahydothiophene-1,1-dioxide///tetrahydrothiophen-1,1-dioxide///Y5L06AH4G5///1,1-Dioxide tetrahydrothiofuran///Jsp001679///CHEMBL3186899///(CH2)4SO2///88965_FLUKA///CTK3J0838///tetra-hydrothiophene-1,1-dioxide///tetrahydro-thiophene-1,1-dioxide///Tetrahydrothiophene, 1,1-dioxide///BB_SC-6657///EBD38266///NSC46443///ZINC3860777///Thiophene, 1,1-dioxide-tetrahydro-///Thiophene,tetrahydro-, 1,1-dioxide///Tox21_200628///ANW-18925///MFCD00005484///NSC-46443///STL268898///ZINC03860777///1-oxo-1|E4-thiolan-1-ium-1-olate///AKOS002676003///AKOS015955444///MCULE-3506686856///NE10398///RP19381///TRA0036185///2,4,5-Tetrahydrothiophene-1,1-dioxide///NCGC00248771-01///NCGC00258182-01///AN-22976///BC200816///CAS-126-33-0///HE027259///HE304522///KB-60651///R591///SC-46369///AB1003528///DB-038059///LS-153187///TR-003859///FT-0689267///ST50998869///EN300-18394///7668-EP2269986A1///7668-EP2269993A1///7668-EP2270002A1///7668-EP2270113A1///7668-EP2272832A1///7668-EP2272849A1///7668-EP2272935A1///7668-EP2275407A1///7668-EP2275414A1///7668-EP2289897A1///7668-EP2292596A2///7668-EP2292597A1///7668-EP2295399A2///7668-EP2298763A1///7668-EP2298772A1///7668-EP2301924A1///7668-EP2305651A1///7668-EP2305667A2///7668-EP2305685A1///7668-EP2305686A1///7668-EP2308838A1///7668-EP2308839A1///7668-EP2308854A1///7668-EP2308867A2///7668-EP2308870A2///7668-EP2309584A1///7668-EP2371797A1///7668-EP2371798A1///7668-EP2371800A1///7668-EP2371804A1///7668-EP2377842A1///7668-EP2380568A1///12641-EP2295402A2///12641-EP2308840A1///12641-EP2316831A1///25535-EP2277868A1///25535-EP2277869A1///25535-EP2277870A1///25535-EP2292608A1///25535-EP2298769A1///25535-EP2308857A1///25535-EP2308878A2///25535-EP2314580A1///25827-EP2272517A1///25827-EP2298746A1///25827-EP2305250A1///25827-EP2305682A1///25827-EP2308879A1///25827-EP2315303A1///5-17-01-00039 (Beilstein Handbook Reference)///3B4-1248///I09-1620///W-108395///F1294-0027///Tetrahydrothiophene 1,1-dioxide; Tetramethylene sulfone///Tetramethylene sulfone; Tetrahydrothiophene 1,1-dioxide///InChI=1/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H///208252-54-4",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.8683927,385895.90625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935356140136719, 2112.73681640625), (56.942996978759766, 7975.26953125), (56.965763092041016, 1731.1427001953125), (69.470329284667969, 1460.3466796875), (72.938034057617188, 19026.49609375), (73.938453674316406, 2089.918701171875), (74.953414916992188, 3416.75537109375), (84.960411071777344, 144760.40625), (87.702705383300781, 1564.3790283203125), (90.948356628417969, 53562.3828125), (91.054763793945312, 2971.1103515625), (91.948554992675781, 9487.6025390625), (92.050010681152344, 2198.00537109375), (93.070350646972656, 2638.3466796875), (94.065650939941406, 2048.408447265625), (95.049751281738281, 16345.4443359375), (95.086013793945312, 2002.91943359375), (102.97087097167969, 26689.87109375), (106.94303131103516, 2901.0888671875), (108.95908355712891, 12740.18359375), (108.96514892578125, 1674.0880126953125), (110.06026458740234, 10602.9462890625), (116.97252655029297, 2782.531005859375), (118.94297027587891, 8951.8134765625), (119.94412994384766, 1718.2615966796875), (120.04459381103516, 24576.66015625), (120.98111724853516, 10886.3271484375), (121.02877044677734, 141851.484375), (122.03192138671875, 2606.10791015625), (122.52749633789062, 1638.610107421875), (136.9537353515625, 13708.62890625), (137.95425415039062, 3161.99658203125), (138.03434753417969, 12015.8779296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RQPNXPWEGVCPCX-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.140248296381,"RQPNXPWEGVCPCX-UHFFFAOYSA-N",108962,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N",{"$nulls":5},"CPD-16592",120.024500496,"3-mercaptobutyric acid","InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N",0,1,0,9964084,"http://pubchem.ncbi.nlm.nih.gov/compound/9964084","metacyc","3-mercaptobutyric acid///3-mercaptobutanoic acid///Butanoic acid, 3-mercapto-, (R)-///26473-49-4///ACMC-20ml8l///Butanoic acid, 3-mercapto-///SCHEMBL98745///CTK0J3246///RQPNXPWEGVCPCX-UHFFFAOYSA-N///115395-16-9///AKOS010616361///NE34218///OR205751",null,108962,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N",{"$nulls":5},"CPD-16592",120.024500496,"3-mercaptobutyric acid","InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N",0,1,0,9964084,"http://pubchem.ncbi.nlm.nih.gov/compound/9964084","metacyc","3-mercaptobutyric acid///3-mercaptobutanoic acid///Butanoic acid, 3-mercapto-, (R)-///26473-49-4///ACMC-20ml8l///Butanoic acid, 3-mercapto-///SCHEMBL98745///CTK0J3246///RQPNXPWEGVCPCX-UHFFFAOYSA-N///115395-16-9///AKOS010616361///NE34218///OR205751",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.8683927,385895.90625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935356140136719, 2112.73681640625), (56.942996978759766, 7975.26953125), (56.965763092041016, 1731.1427001953125), (69.470329284667969, 1460.3466796875), (72.938034057617188, 19026.49609375), (73.938453674316406, 2089.918701171875), (74.953414916992188, 3416.75537109375), (84.960411071777344, 144760.40625), (87.702705383300781, 1564.3790283203125), (90.948356628417969, 53562.3828125), (91.054763793945312, 2971.1103515625), (91.948554992675781, 9487.6025390625), (92.050010681152344, 2198.00537109375), (93.070350646972656, 2638.3466796875), (94.065650939941406, 2048.408447265625), (95.049751281738281, 16345.4443359375), (95.086013793945312, 2002.91943359375), (102.97087097167969, 26689.87109375), (106.94303131103516, 2901.0888671875), (108.95908355712891, 12740.18359375), (108.96514892578125, 1674.0880126953125), (110.06026458740234, 10602.9462890625), (116.97252655029297, 2782.531005859375), (118.94297027587891, 8951.8134765625), (119.94412994384766, 1718.2615966796875), (120.04459381103516, 24576.66015625), (120.98111724853516, 10886.3271484375), (121.02877044677734, 141851.484375), (122.03192138671875, 2606.10791015625), (122.52749633789062, 1638.610107421875), (136.9537353515625, 13708.62890625), (137.95425415039062, 3161.99658203125), (138.03434753417969, 12015.8779296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CAOMCZAIALVUPA-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.140248296381,"CAOMCZAIALVUPA-UHFFFAOYSA-N",13783,"CHEBI:49016///CHEBI:1438","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49016///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:1438","A thia fatty acid anion that is the conjugate base of 3-(methylthio)propionic acid.///A thia fatty acid acid consisting of propionic acid with a methylthio substituent at the 3-position; an intermediate in mammalian methionine metabolism in vitro. The simplest known phytotoxin, it is a blight-inducing toxin produced by the cassava pathogen Xanthomonas campestris manihotis.","C4H8O2S","HMDB01527","http://www.hmdb.ca/metabolites/HMDB01527",null,"InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",null,"C08276","http://www.genome.jp/dbget-bin/www_bget?C08276","LMFA01130006","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01130006","CPD-7672",120.024500496,"3-(Methylthio)propionic acid","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",0,1,0,563,"http://pubchem.ncbi.nlm.nih.gov/compound/563","chebi///lipidmaps///metacyc///hmdb","3-(Methylthio)propionic acid///4-Thiapentanoic acid///646-01-5///3-methylthiopropionate///3-methylthiopropionic acid///3-Methylmercaptopropionic Acid///4-Thiapentanoate///3-(Methylsulfanyl)propanoic acid///3-(methylthio)propionate///3-methyl-thiopropionic acid///3-(methylsulfanyl)propanoate///3-(Methylthio)propanoic acid///3-methylsulfanylpropanoic acid///CHEBI:1438///3-Methylsulfanyl-Propionic Acid///Propanoic acid, 3-(methylthio)-///Propionic acid, 3-(methylthio)-///CAOMCZAIALVUPA-UHFFFAOYSA-N///3-(methyl-sulfanyl)-propanoic acid///T5887708///AC1Q4HDY///ACMC-209nn8///3(methylthio)propanoic acid///AC1L19IM///AC1Q5WG3///UNII-F523ALI47D///KSC498A3D///SCHEMBL342851///CHEMBL116212///F523ALI47D///Propanoic acid,3-(methylthio)-///CTK3J8031///HMDB01527///3-(Methylmercapto)propionic Acid///3-(Methylsulfanyl)propanoic acid #///ZINC1531044///EINECS 211-460-9///ANW-34914///AR-1G4753///LMFA01130006///AKOS000202219///MCULE-9550032941///VZ26103///AN-47076///OR021638///TL8004599///FT-0613814///M0811///C08276",null,13783,"CHEBI:49016///CHEBI:1438","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49016///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:1438","A thia fatty acid anion that is the conjugate base of 3-(methylthio)propionic acid.///A thia fatty acid acid consisting of propionic acid with a methylthio substituent at the 3-position; an intermediate in mammalian methionine metabolism in vitro. The simplest known phytotoxin, it is a blight-inducing toxin produced by the cassava pathogen Xanthomonas campestris manihotis.","C4H8O2S","HMDB01527","http://www.hmdb.ca/metabolites/HMDB01527",null,"InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",null,"C08276","http://www.genome.jp/dbget-bin/www_bget?C08276","LMFA01130006","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01130006","CPD-7672",120.024500496,"3-(Methylthio)propionic acid","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",0,1,0,563,"http://pubchem.ncbi.nlm.nih.gov/compound/563","chebi///lipidmaps///metacyc///hmdb","3-(Methylthio)propionic acid///4-Thiapentanoic acid///646-01-5///3-methylthiopropionate///3-methylthiopropionic acid///3-Methylmercaptopropionic Acid///4-Thiapentanoate///3-(Methylsulfanyl)propanoic acid///3-(methylthio)propionate///3-methyl-thiopropionic acid///3-(methylsulfanyl)propanoate///3-(Methylthio)propanoic acid///3-methylsulfanylpropanoic acid///CHEBI:1438///3-Methylsulfanyl-Propionic Acid///Propanoic acid, 3-(methylthio)-///Propionic acid, 3-(methylthio)-///CAOMCZAIALVUPA-UHFFFAOYSA-N///3-(methyl-sulfanyl)-propanoic acid///T5887708///AC1Q4HDY///ACMC-209nn8///3(methylthio)propanoic acid///AC1L19IM///AC1Q5WG3///UNII-F523ALI47D///KSC498A3D///SCHEMBL342851///CHEMBL116212///F523ALI47D///Propanoic acid,3-(methylthio)-///CTK3J8031///HMDB01527///3-(Methylmercapto)propionic Acid///3-(Methylsulfanyl)propanoic acid #///ZINC1531044///EINECS 211-460-9///ANW-34914///AR-1G4753///LMFA01130006///AKOS000202219///MCULE-9550032941///VZ26103///AN-47076///OR021638///TL8004599///FT-0613814///M0811///C08276",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.8683927,385895.90625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935356140136719, 2112.73681640625), (56.942996978759766, 7975.26953125), (56.965763092041016, 1731.1427001953125), (69.470329284667969, 1460.3466796875), (72.938034057617188, 19026.49609375), (73.938453674316406, 2089.918701171875), (74.953414916992188, 3416.75537109375), (84.960411071777344, 144760.40625), (87.702705383300781, 1564.3790283203125), (90.948356628417969, 53562.3828125), (91.054763793945312, 2971.1103515625), (91.948554992675781, 9487.6025390625), (92.050010681152344, 2198.00537109375), (93.070350646972656, 2638.3466796875), (94.065650939941406, 2048.408447265625), (95.049751281738281, 16345.4443359375), (95.086013793945312, 2002.91943359375), (102.97087097167969, 26689.87109375), (106.94303131103516, 2901.0888671875), (108.95908355712891, 12740.18359375), (108.96514892578125, 1674.0880126953125), (110.06026458740234, 10602.9462890625), (116.97252655029297, 2782.531005859375), (118.94297027587891, 8951.8134765625), (119.94412994384766, 1718.2615966796875), (120.04459381103516, 24576.66015625), (120.98111724853516, 10886.3271484375), (121.02877044677734, 141851.484375), (122.03192138671875, 2606.10791015625), (122.52749633789062, 1638.610107421875), (136.9537353515625, 13708.62890625), (137.95425415039062, 3161.99658203125), (138.03434753417969, 12015.8779296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HZYCAKGEXXKCDM-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.140248296381,"HZYCAKGEXXKCDM-UHFFFAOYSA-N",46229,{"$nulls":3},"C4H8O2S","HMDB35646","http://www.hmdb.ca/metabolites/HMDB35646",null,"InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",{"$nulls":6},120.024500496,"Methyl (methylthio)acetate","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",0,1,0,85522,"http://pubchem.ncbi.nlm.nih.gov/compound/85522","hmdb","Methyl (methylthio)acetate///Methyl 2-(methylthio)acetate///16630-66-3///methyl 2-(methylsulfanyl)acetate///Methyl (methylithio)acetate///Methyl S-methylthioglycolate///methyl 2-methylsulfanylacetate///Acetic acid, (methylthio)-, methyl ester///HZYCAKGEXXKCDM-UHFFFAOYSA-N///Methyl (methylmercapto)acetate///ACMC-1C4WC///AC1L39NF///methyl (methylthio) acetate///methyl 3-methylthio acetate///UNII-GN58C28ML9///W400300_ALDRICH///359440_ALDRICH///AC1Q449J///GN58C28ML9///SCHEMBL1780903///69340_FLUKA///CTK4D2299///Methyl (methylsulfanyl)acetate #///AC1Q6030///ACT08734///ZINC4262387///EINECS 240-683-4///(Methylthio)acetic Acid Methyl Ester///AR-1J4443///ZINC04262387///AKOS005259026///methylsulfanyl-acetic acid methyl ester///TRA0082846///AJ-49887///AK-47927///AN-17480///OR012322///SC-20536///AB0129642///Acetic acid,2-(methylthio)-, methyl ester///DB-030006///KB-117057///TC-166309///FT-0637387///M2296///EN300-62323///X-4003///I09-1652",null,46229,{"$nulls":3},"C4H8O2S","HMDB35646","http://www.hmdb.ca/metabolites/HMDB35646",null,"InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",{"$nulls":6},120.024500496,"Methyl (methylthio)acetate","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",0,1,0,85522,"http://pubchem.ncbi.nlm.nih.gov/compound/85522","hmdb","Methyl (methylthio)acetate///Methyl 2-(methylthio)acetate///16630-66-3///methyl 2-(methylsulfanyl)acetate///Methyl (methylithio)acetate///Methyl S-methylthioglycolate///methyl 2-methylsulfanylacetate///Acetic acid, (methylthio)-, methyl ester///HZYCAKGEXXKCDM-UHFFFAOYSA-N///Methyl (methylmercapto)acetate///ACMC-1C4WC///AC1L39NF///methyl (methylthio) acetate///methyl 3-methylthio acetate///UNII-GN58C28ML9///W400300_ALDRICH///359440_ALDRICH///AC1Q449J///GN58C28ML9///SCHEMBL1780903///69340_FLUKA///CTK4D2299///Methyl (methylsulfanyl)acetate #///AC1Q6030///ACT08734///ZINC4262387///EINECS 240-683-4///(Methylthio)acetic Acid Methyl Ester///AR-1J4443///ZINC04262387///AKOS005259026///methylsulfanyl-acetic acid methyl ester///TRA0082846///AJ-49887///AK-47927///AN-17480///OR012322///SC-20536///AB0129642///Acetic acid,2-(methylthio)-, methyl ester///DB-030006///KB-117057///TC-166309///FT-0637387///M2296///EN300-62323///X-4003///I09-1652",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.8683927,385895.90625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935356140136719, 2112.73681640625), (56.942996978759766, 7975.26953125), (56.965763092041016, 1731.1427001953125), (69.470329284667969, 1460.3466796875), (72.938034057617188, 19026.49609375), (73.938453674316406, 2089.918701171875), (74.953414916992188, 3416.75537109375), (84.960411071777344, 144760.40625), (87.702705383300781, 1564.3790283203125), (90.948356628417969, 53562.3828125), (91.054763793945312, 2971.1103515625), (91.948554992675781, 9487.6025390625), (92.050010681152344, 2198.00537109375), (93.070350646972656, 2638.3466796875), (94.065650939941406, 2048.408447265625), (95.049751281738281, 16345.4443359375), (95.086013793945312, 2002.91943359375), (102.97087097167969, 26689.87109375), (106.94303131103516, 2901.0888671875), (108.95908355712891, 12740.18359375), (108.96514892578125, 1674.0880126953125), (110.06026458740234, 10602.9462890625), (116.97252655029297, 2782.531005859375), (118.94297027587891, 8951.8134765625), (119.94412994384766, 1718.2615966796875), (120.04459381103516, 24576.66015625), (120.98111724853516, 10886.3271484375), (121.02877044677734, 141851.484375), (122.03192138671875, 2606.10791015625), (122.52749633789062, 1638.610107421875), (136.9537353515625, 13708.62890625), (137.95425415039062, 3161.99658203125), (138.03434753417969, 12015.8779296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LDTLDBDUBGAEDT-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.140248296381,"LDTLDBDUBGAEDT-UHFFFAOYSA-N",66752,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",{"$nulls":5},"CPD-16950",120.024500496,"METHYL 3-MERCAPTOPROPIONATE","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",0,1,0,18050,"http://pubchem.ncbi.nlm.nih.gov/compound/18050","metacyc","METHYL 3-MERCAPTOPROPIONATE///2935-90-2///Methyl 3-sulfanylpropanoate///Methyl3-mercaptopropionate///3-Mercaptopropionic acid methyl ester///Propanoic acid, 3-mercapto-, methyl ester///methyl 3-mercaptopropanoate///Propionic acid, 3-mercapto-, methyl ester///Methyl .beta.-mercaptopropionate///HSDB 5905///LDTLDBDUBGAEDT-UHFFFAOYSA-N///EINECS 220-912-4///NSC 137814///methyl-mercaptopropanoate///DSSTox_CID_7509///ACMC-209h8g///methyl-3-mercaptopropanoate///UNII-V920F0BCRZ///methyl 3-mercaptopropionoate///Methyl 3-sulphanylpropanoate///DSSTox_RID_78480///methyl 3 -mercaptopropanoate///methyl 3-mercapto-propionate///V920F0BCRZ///DSSTox_GSID_27509///Methyl-3-mercapto propionate///Methyl beta-mercaptopropionate///Methyl 3-sulfanylpropanoate #///SCHEMBL162344///108987_ALDRICH///3-mercaptopropionic acid methyl///AC1L2B92///Jsp005590///CHEMBL3188420///CTK3J0009///LDTLDBDUBGAEDT-UHFFFAOYSA-///ZINC3860879///Tox21_200030///ANW-26606///NSC137814///ZINC03860879///3-mercapto-propionic acid methyl ester///3-mercaptopropionic acid, methyl ester///AKOS009031173///MCULE-1695345183///NSC-137814///RP19380///TRA0055252///NCGC00248499-01///NCGC00257584-01///AN-20199///BC219495///KB-54157///OR021637///OR254013///Propanoic acid,3-mercapto-, methyl ester///CAS-2935-90-2///LS-121512///TR-012791///FT-0628568///LT02056497///M1434///V4531///Propionic acid, 3-mercapto-, methyl ester (8CI)///I09-1123///Q-200382///F0001-0912///InChI=1/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3",null,66752,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",{"$nulls":5},"CPD-16950",120.024500496,"METHYL 3-MERCAPTOPROPIONATE","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",0,1,0,18050,"http://pubchem.ncbi.nlm.nih.gov/compound/18050","metacyc","METHYL 3-MERCAPTOPROPIONATE///2935-90-2///Methyl 3-sulfanylpropanoate///Methyl3-mercaptopropionate///3-Mercaptopropionic acid methyl ester///Propanoic acid, 3-mercapto-, methyl ester///methyl 3-mercaptopropanoate///Propionic acid, 3-mercapto-, methyl ester///Methyl .beta.-mercaptopropionate///HSDB 5905///LDTLDBDUBGAEDT-UHFFFAOYSA-N///EINECS 220-912-4///NSC 137814///methyl-mercaptopropanoate///DSSTox_CID_7509///ACMC-209h8g///methyl-3-mercaptopropanoate///UNII-V920F0BCRZ///methyl 3-mercaptopropionoate///Methyl 3-sulphanylpropanoate///DSSTox_RID_78480///methyl 3 -mercaptopropanoate///methyl 3-mercapto-propionate///V920F0BCRZ///DSSTox_GSID_27509///Methyl-3-mercapto propionate///Methyl beta-mercaptopropionate///Methyl 3-sulfanylpropanoate #///SCHEMBL162344///108987_ALDRICH///3-mercaptopropionic acid methyl///AC1L2B92///Jsp005590///CHEMBL3188420///CTK3J0009///LDTLDBDUBGAEDT-UHFFFAOYSA-///ZINC3860879///Tox21_200030///ANW-26606///NSC137814///ZINC03860879///3-mercapto-propionic acid methyl ester///3-mercaptopropionic acid, methyl ester///AKOS009031173///MCULE-1695345183///NSC-137814///RP19380///TRA0055252///NCGC00248499-01///NCGC00257584-01///AN-20199///BC219495///KB-54157///OR021637///OR254013///Propanoic acid,3-mercapto-, methyl ester///CAS-2935-90-2///LS-121512///TR-012791///FT-0628568///LT02056497///M1434///V4531///Propionic acid, 3-mercapto-, methyl ester (8CI)///I09-1123///Q-200382///F0001-0912///InChI=1/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.8683927,385895.90625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935356140136719, 2112.73681640625), (56.942996978759766, 7975.26953125), (56.965763092041016, 1731.1427001953125), (69.470329284667969, 1460.3466796875), (72.938034057617188, 19026.49609375), (73.938453674316406, 2089.918701171875), (74.953414916992188, 3416.75537109375), (84.960411071777344, 144760.40625), (87.702705383300781, 1564.3790283203125), (90.948356628417969, 53562.3828125), (91.054763793945312, 2971.1103515625), (91.948554992675781, 9487.6025390625), (92.050010681152344, 2198.00537109375), (93.070350646972656, 2638.3466796875), (94.065650939941406, 2048.408447265625), (95.049751281738281, 16345.4443359375), (95.086013793945312, 2002.91943359375), (102.97087097167969, 26689.87109375), (106.94303131103516, 2901.0888671875), (108.95908355712891, 12740.18359375), (108.96514892578125, 1674.0880126953125), (110.06026458740234, 10602.9462890625), (116.97252655029297, 2782.531005859375), (118.94297027587891, 8951.8134765625), (119.94412994384766, 1718.2615966796875), (120.04459381103516, 24576.66015625), (120.98111724853516, 10886.3271484375), (121.02877044677734, 141851.484375), (122.03192138671875, 2606.10791015625), (122.52749633789062, 1638.610107421875), (136.9537353515625, 13708.62890625), (137.95425415039062, 3161.99658203125), (138.03434753417969, 12015.8779296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DTRIDVOOPAQEEL-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.140248296381,"DTRIDVOOPAQEEL-UHFFFAOYSA-N",25117,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N",{"$nulls":5},"CPD-16589",120.024500496,"4-Mercaptobutyric acid","InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N",0,1,0,25700,"http://pubchem.ncbi.nlm.nih.gov/compound/25700","metacyc","4-Mercaptobutyric acid///13095-73-3///Butanoic acid, 4-mercapto-///GMBA///delta-Mercaptobutyricacid///gamma-Mercaptobutyric acid///4-Mercaptobutanoic acid///CHEMBL1076479///BUTYRIC ACID, 4-MERCAPTO-///EINECS 236-013-5///BRN 0773863///4-Thiobutyric Acid///4-sulfanylbutanoic acid///Butanoic acid,4-mercapto-///SCHEMBL37529///AC1L19K9///CTK4B7004///DTRIDVOOPAQEEL-UHFFFAOYSA-N///13095-66-4 (Parent)///ZINC5112980///7264AF///BDBM50311532///AKOS009075879///4-Mercaptobutyric acid, technical grade///KB191261///LP061312///LS-48095///KB-192997///TX-012058///AM20080221///FT-0671084///4-03-00-00777 (Beilstein Handbook Reference)",null,25117,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N",{"$nulls":5},"CPD-16589",120.024500496,"4-Mercaptobutyric acid","InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N",0,1,0,25700,"http://pubchem.ncbi.nlm.nih.gov/compound/25700","metacyc","4-Mercaptobutyric acid///13095-73-3///Butanoic acid, 4-mercapto-///GMBA///delta-Mercaptobutyricacid///gamma-Mercaptobutyric acid///4-Mercaptobutanoic acid///CHEMBL1076479///BUTYRIC ACID, 4-MERCAPTO-///EINECS 236-013-5///BRN 0773863///4-Thiobutyric Acid///4-sulfanylbutanoic acid///Butanoic acid,4-mercapto-///SCHEMBL37529///AC1L19K9///CTK4B7004///DTRIDVOOPAQEEL-UHFFFAOYSA-N///13095-66-4 (Parent)///ZINC5112980///7264AF///BDBM50311532///AKOS009075879///4-Mercaptobutyric acid, technical grade///KB191261///LP061312///LS-48095///KB-192997///TX-012058///AM20080221///FT-0671084///4-03-00-00777 (Beilstein Handbook Reference)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.8683927,385895.90625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935356140136719, 2112.73681640625), (56.942996978759766, 7975.26953125), (56.965763092041016, 1731.1427001953125), (69.470329284667969, 1460.3466796875), (72.938034057617188, 19026.49609375), (73.938453674316406, 2089.918701171875), (74.953414916992188, 3416.75537109375), (84.960411071777344, 144760.40625), (87.702705383300781, 1564.3790283203125), (90.948356628417969, 53562.3828125), (91.054763793945312, 2971.1103515625), (91.948554992675781, 9487.6025390625), (92.050010681152344, 2198.00537109375), (93.070350646972656, 2638.3466796875), (94.065650939941406, 2048.408447265625), (95.049751281738281, 16345.4443359375), (95.086013793945312, 2002.91943359375), (102.97087097167969, 26689.87109375), (106.94303131103516, 2901.0888671875), (108.95908355712891, 12740.18359375), (108.96514892578125, 1674.0880126953125), (110.06026458740234, 10602.9462890625), (116.97252655029297, 2782.531005859375), (118.94297027587891, 8951.8134765625), (119.94412994384766, 1718.2615966796875), (120.04459381103516, 24576.66015625), (120.98111724853516, 10886.3271484375), (121.02877044677734, 141851.484375), (122.03192138671875, 2606.10791015625), (122.52749633789062, 1638.610107421875), (136.9537353515625, 13708.62890625), (137.95425415039062, 3161.99658203125), (138.03434753417969, 12015.8779296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_MGHNDJJPPOAIHK-UHFFFAOYSA-N.h5",3,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000264876390825,"MGHNDJJPPOAIHK-UHFFFAOYSA-N",73888,"CHEBI:33053","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33053",null,"C9H7",{"$nulls":3},"InChI=1S/C9H7/c1-2-5-9-7-3-6-8(9)4-1/h1-7H","MGHNDJJPPOAIHK-UHFFFAOYSA-N",{"$nulls":6},115.054775224,"1H-inden-1-yl","InChI=1S/C9H7/c1-2-5-9-7-3-6-8(9)4-1/h1-7H","MGHNDJJPPOAIHK-UHFFFAOYSA-N","InChI=1S/C9H7/c1-2-5-9-7-3-6-8(9)4-1/h1-7H","MGHNDJJPPOAIHK-UHFFFAOYSA-N",1,1,0,5374393,"http://pubchem.ncbi.nlm.nih.gov/compound/5374393","chebi","1H-inden-1-yl///CHEBI:33053///1H-Indene-1-ylradical///AC1NT1VZ",null,73888,"CHEBI:33053","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33053",null,"C9H7",{"$nulls":3},"InChI=1S/C9H7/c1-2-5-9-7-3-6-8(9)4-1/h1-7H","MGHNDJJPPOAIHK-UHFFFAOYSA-N",{"$nulls":6},115.054775224,"1H-inden-1-yl","InChI=1S/C9H7/c1-2-5-9-7-3-6-8(9)4-1/h1-7H","MGHNDJJPPOAIHK-UHFFFAOYSA-N","InChI=1S/C9H7/c1-2-5-9-7-3-6-8(9)4-1/h1-7H","MGHNDJJPPOAIHK-UHFFFAOYSA-N",1,1,0,5374393,"http://pubchem.ncbi.nlm.nih.gov/compound/5374393","chebi","1H-inden-1-yl///CHEBI:33053///1H-Indene-1-ylradical///AC1NT1VZ",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.0491011,567198.125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93524169921875, 3877.554931640625), (56.943134307861328, 2798.433349609375), (56.965656280517578, 3035.791015625), (66.086524963378906, 1419.522216796875), (72.937835693359375, 12299.482421875), (73.361320495605469, 1647.7010498046875), (74.953666687011719, 2198.989990234375), (84.960411071777344, 103442.8203125), (88.932540893554688, 3323.323974609375), (90.94305419921875, 2244.91845703125), (90.948333740234375, 41233.5390625), (91.054908752441406, 4090.5126953125), (91.948600769042969, 7848.994140625), (94.066413879394531, 1652.174072265625), (94.460556030273438, 1547.236083984375), (95.049636840820312, 10859.4248046875), (95.086174011230469, 1955.317138671875), (95.849220275878906, 1806.6112060546875), (102.97067260742188, 19787.61328125), (108.95873260498047, 11842.1826171875), (109.95941925048828, 2374.42724609375), (110.06037902832031, 8440.197265625), (110.81709289550781, 1684.3748779296875), (116.97256469726562, 3188.574462890625), (118.94317626953125, 8668.1591796875), (120.02436065673828, 2007.0947265625), (120.04470825195312, 28647.59375), (120.98078155517578, 6200.78369140625), (121.0286865234375, 132612.96875), (122.03226470947266, 3365.401611328125), (136.95339965820312, 11392.31640625), (137.059814453125, 2719.561279296875), (137.10740661621094, 1854.8741455078125), (138.03416442871094, 14208.0302734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DTPFDWCBDYPUHO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00305950260405,"DTPFDWCBDYPUHO-UHFFFAOYSA-N",25107,{"$nulls":3},"C6H5N2O2-",{"$nulls":3},"InChI=1S/C6H5N2O2/c9-7-8(10)6-4-2-1-3-5-6/h1-5H/q-1","DTPFDWCBDYPUHO-UHFFFAOYSA-N",{"$nulls":6},137.03565098,"2-oxo-1-phenylhydrazinolate","InChI=1S/C6H5N2O2/c9-7-8(10)6-4-2-1-3-5-6/h1-5H/q-1","DTPFDWCBDYPUHO-UHFFFAOYSA-N","InChI=1S/C6H5N2O2/c9-7-8(10)6-4-2-1-3-5-6/h1-5H/q-1","DTPFDWCBDYPUHO-UHFFFAOYSA-N",0,1,-1,161122,"http://pubchem.ncbi.nlm.nih.gov/compound/161122","wikidata","2-oxo-1-phenylhydrazinolate///CUPFERRON///135-20-6///Oxylatonitrosophenylamine///AC1L4OUM///KSC519O0N///N-oxido-N-phenylnitrous amide///AC1Q6R41///CTK4B9706///AR-1E4607///AR-1E4608///NCGC00091873-02///LS-190406///Benzenamine,N-hydroxy-N-nitroso-, ammonium salt (1:1)",null,25107,{"$nulls":3},"C6H5N2O2-",{"$nulls":3},"InChI=1S/C6H5N2O2/c9-7-8(10)6-4-2-1-3-5-6/h1-5H/q-1","DTPFDWCBDYPUHO-UHFFFAOYSA-N",{"$nulls":6},137.03565098,"2-oxo-1-phenylhydrazinolate","InChI=1S/C6H5N2O2/c9-7-8(10)6-4-2-1-3-5-6/h1-5H/q-1","DTPFDWCBDYPUHO-UHFFFAOYSA-N","InChI=1S/C6H5N2O2/c9-7-8(10)6-4-2-1-3-5-6/h1-5H/q-1","DTPFDWCBDYPUHO-UHFFFAOYSA-N",0,1,-1,161122,"http://pubchem.ncbi.nlm.nih.gov/compound/161122","wikidata","2-oxo-1-phenylhydrazinolate///CUPFERRON///135-20-6///Oxylatonitrosophenylamine///AC1L4OUM///KSC519O0N///N-oxido-N-phenylnitrous amide///AC1Q6R41///CTK4B9706///AR-1E4607///AR-1E4608///NCGC00091873-02///LS-190406///Benzenamine,N-hydroxy-N-nitroso-, ammonium salt (1:1)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.0491011,567198.125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93524169921875, 3877.554931640625), (56.943134307861328, 2798.433349609375), (56.965656280517578, 3035.791015625), (66.086524963378906, 1419.522216796875), (72.937835693359375, 12299.482421875), (73.361320495605469, 1647.7010498046875), (74.953666687011719, 2198.989990234375), (84.960411071777344, 103442.8203125), (88.932540893554688, 3323.323974609375), (90.94305419921875, 2244.91845703125), (90.948333740234375, 41233.5390625), (91.054908752441406, 4090.5126953125), (91.948600769042969, 7848.994140625), (94.066413879394531, 1652.174072265625), (94.460556030273438, 1547.236083984375), (95.049636840820312, 10859.4248046875), (95.086174011230469, 1955.317138671875), (95.849220275878906, 1806.6112060546875), (102.97067260742188, 19787.61328125), (108.95873260498047, 11842.1826171875), (109.95941925048828, 2374.42724609375), (110.06037902832031, 8440.197265625), (110.81709289550781, 1684.3748779296875), (116.97256469726562, 3188.574462890625), (118.94317626953125, 8668.1591796875), (120.02436065673828, 2007.0947265625), (120.04470825195312, 28647.59375), (120.98078155517578, 6200.78369140625), (121.0286865234375, 132612.96875), (122.03226470947266, 3365.401611328125), (136.95339965820312, 11392.31640625), (137.059814453125, 2719.561279296875), (137.10740661621094, 1854.8741455078125), (138.03416442871094, 14208.0302734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YNBADRVTZLEFNH-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000172798325911,"YNBADRVTZLEFNH-UHFFFAOYSA-N",148703,{"$nulls":3},"C7H7NO2","HMDB29806","http://www.hmdb.ca/metabolites/HMDB29806",null,"InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"METHYL NICOTINATE","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",0,1,0,7151,"http://pubchem.ncbi.nlm.nih.gov/compound/7151","hmdb","METHYL NICOTINATE///93-60-7///Nikomet///Nicotinic acid methyl ester///Methylnicotinate///Nicometh///Methyl 3-pyridinecarboxylate///methyl pyridine-3-carboxylate///3-Pyridinecarboxylic acid, methyl ester///Methyl-nicotinate///Nicotinic acid, methyl ester///3-(Carbomethoxy)pyridine///m-(Methoxycarbonyl)pyridine///3-(Methoxycarbonyl)pyridine///3-Picolinic acid methyl ester///UNII-7B1AVU9DJN///NSC 13126///FEMA No. 3709///YNBADRVTZLEFNH-UHFFFAOYSA-N///EINECS 202-261-8///MFCD00006388///3-Carbomethoxypyridine///BRN 0113951///NCGC00159479-02///AI3-19241///WLN: T6NJ CVO1///DSSTox_CID_24471///DSSTox_RID_80253///DSSTox_GSID_44471///CAS-93-60-7///123574-61-8///Heat spray///3PyrCOOMe///Heat spray (TN)///Nicotinic acid methyl///ACMC-20aioj///PubChem11724///AC1Q5ZBZ///7B1AVU9DJN///Methyl nicotinate (USAN)///AC1L1O4J///SCHEMBL24566///M59203_ALDRICH///KSC274Q6R///W370908_ALDRICH///CHEMBL379845///ZINC1706///3-Picolinic acid  methyl ester///72420_FLUKA///BB_SC-6260",null,148703,{"$nulls":3},"C7H7NO2","HMDB29806","http://www.hmdb.ca/metabolites/HMDB29806",null,"InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"METHYL NICOTINATE","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",0,1,0,7151,"http://pubchem.ncbi.nlm.nih.gov/compound/7151","hmdb","METHYL NICOTINATE///93-60-7///Nikomet///Nicotinic acid methyl ester///Methylnicotinate///Nicometh///Methyl 3-pyridinecarboxylate///methyl pyridine-3-carboxylate///3-Pyridinecarboxylic acid, methyl ester///Methyl-nicotinate///Nicotinic acid, methyl ester///3-(Carbomethoxy)pyridine///m-(Methoxycarbonyl)pyridine///3-(Methoxycarbonyl)pyridine///3-Picolinic acid methyl ester///UNII-7B1AVU9DJN///NSC 13126///FEMA No. 3709///YNBADRVTZLEFNH-UHFFFAOYSA-N///EINECS 202-261-8///MFCD00006388///3-Carbomethoxypyridine///BRN 0113951///NCGC00159479-02///AI3-19241///WLN: T6NJ CVO1///DSSTox_CID_24471///DSSTox_RID_80253///DSSTox_GSID_44471///CAS-93-60-7///123574-61-8///Heat spray///3PyrCOOMe///Heat spray (TN)///Nicotinic acid methyl///ACMC-20aioj///PubChem11724///AC1Q5ZBZ///7B1AVU9DJN///Methyl nicotinate (USAN)///AC1L1O4J///SCHEMBL24566///M59203_ALDRICH///KSC274Q6R///W370908_ALDRICH///CHEMBL379845///ZINC1706///3-Picolinic acid  methyl ester///72420_FLUKA///BB_SC-6260",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.0491011,567198.125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93524169921875, 3877.554931640625), (56.943134307861328, 2798.433349609375), (56.965656280517578, 3035.791015625), (66.086524963378906, 1419.522216796875), (72.937835693359375, 12299.482421875), (73.361320495605469, 1647.7010498046875), (74.953666687011719, 2198.989990234375), (84.960411071777344, 103442.8203125), (88.932540893554688, 3323.323974609375), (90.94305419921875, 2244.91845703125), (90.948333740234375, 41233.5390625), (91.054908752441406, 4090.5126953125), (91.948600769042969, 7848.994140625), (94.066413879394531, 1652.174072265625), (94.460556030273438, 1547.236083984375), (95.049636840820312, 10859.4248046875), (95.086174011230469, 1955.317138671875), (95.849220275878906, 1806.6112060546875), (102.97067260742188, 19787.61328125), (108.95873260498047, 11842.1826171875), (109.95941925048828, 2374.42724609375), (110.06037902832031, 8440.197265625), (110.81709289550781, 1684.3748779296875), (116.97256469726562, 3188.574462890625), (118.94317626953125, 8668.1591796875), (120.02436065673828, 2007.0947265625), (120.04470825195312, 28647.59375), (120.98078155517578, 6200.78369140625), (121.0286865234375, 132612.96875), (122.03226470947266, 3365.401611328125), (136.95339965820312, 11392.31640625), (137.059814453125, 2719.561279296875), (137.10740661621094, 1854.8741455078125), (138.03416442871094, 14208.0302734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RWZYAGGXGHYGMB-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0333721002896,"RWZYAGGXGHYGMB-UHFFFAOYSA-N",110602,"CHEBI:30754///CHEBI:16567","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30754///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16567","An aminobenzoic acid that is benzoic acid having a single amino substituent located at position 2. It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system.///An aminobenzoate that is the conjugate base of anthranilic acid, obtained by deprotonation of the carboxy group.","C7H7NO2","HMDB01123","http://www.hmdb.ca/metabolites/HMDB01123",null,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",null,"C00108","http://www.genome.jp/dbget-bin/www_bget?C00108",null,null,"ANTHRANILATE",137.047678464,"anthranilic acid","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",0,1,0,227,"http://pubchem.ncbi.nlm.nih.gov/compound/227","chebi///msmls///wikidata///metacyc///hmdb","anthranilic acid///2-aminobenzoic acid///o-aminobenzoic acid///118-92-3///anthranilate///o-Anthranilic acid///o-Carboxyaniline///2-Carboxyaniline///vitamin L1///Benzoic acid, 2-amino-///1-Amino-2-carboxybenzene///Carboxyaniline///2-amino-Benzoic acid///Vitamin L///Kyselina anthranilova///Kyselina o-aminobenzoova///Benzoic acid, o-amino-///NCI-C01730///Anthranate///Caswell No. 033G///Anthranic acid///o-Anthranilate///o-amino-Benzoate///2-amino-Benzoate///6-AMINOBENZOIC ACID///amino benzoic acid///anthranilic acid gr///Kyselina anthranilova [Czech]///2-Aminophenylacetate///o-Aminobenzoate///o-amino-Benzoic acid///2-amino benzoic acid///Benzoic acid, amino-///Kyselina o-aminobenzoova [Czech]///NSC 144///H-2-Abz-OH///CCRIS 49///BRN 0471803///UNII-0YS975XI6W///AI3-02408///CHEBI:30754///HSDB 1321///RWZYAGGXGHYGMB-UHFFFAOYSA-N///EINECS 204-287-5///SBB007560///NCGC00091175-01///DSSTox_CID_94///Cupric anthranilate///NSC 3937///DSSTox_RID_75363",null,110602,"CHEBI:30754///CHEBI:16567","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30754///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16567","An aminobenzoic acid that is benzoic acid having a single amino substituent located at position 2. It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system.///An aminobenzoate that is the conjugate base of anthranilic acid, obtained by deprotonation of the carboxy group.","C7H7NO2","HMDB01123","http://www.hmdb.ca/metabolites/HMDB01123",null,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",null,"C00108","http://www.genome.jp/dbget-bin/www_bget?C00108",null,null,"ANTHRANILATE",137.047678464,"anthranilic acid","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",0,1,0,227,"http://pubchem.ncbi.nlm.nih.gov/compound/227","chebi///msmls///wikidata///metacyc///hmdb","anthranilic acid///2-aminobenzoic acid///o-aminobenzoic acid///118-92-3///anthranilate///o-Anthranilic acid///o-Carboxyaniline///2-Carboxyaniline///vitamin L1///Benzoic acid, 2-amino-///1-Amino-2-carboxybenzene///Carboxyaniline///2-amino-Benzoic acid///Vitamin L///Kyselina anthranilova///Kyselina o-aminobenzoova///Benzoic acid, o-amino-///NCI-C01730///Anthranate///Caswell No. 033G///Anthranic acid///o-Anthranilate///o-amino-Benzoate///2-amino-Benzoate///6-AMINOBENZOIC ACID///amino benzoic acid///anthranilic acid gr///Kyselina anthranilova [Czech]///2-Aminophenylacetate///o-Aminobenzoate///o-amino-Benzoic acid///2-amino benzoic acid///Benzoic acid, amino-///Kyselina o-aminobenzoova [Czech]///NSC 144///H-2-Abz-OH///CCRIS 49///BRN 0471803///UNII-0YS975XI6W///AI3-02408///CHEBI:30754///HSDB 1321///RWZYAGGXGHYGMB-UHFFFAOYSA-N///EINECS 204-287-5///SBB007560///NCGC00091175-01///DSSTox_CID_94///Cupric anthranilate///NSC 3937///DSSTox_RID_75363",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.0491011,567198.125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93524169921875, 3877.554931640625), (56.943134307861328, 2798.433349609375), (56.965656280517578, 3035.791015625), (66.086524963378906, 1419.522216796875), (72.937835693359375, 12299.482421875), (73.361320495605469, 1647.7010498046875), (74.953666687011719, 2198.989990234375), (84.960411071777344, 103442.8203125), (88.932540893554688, 3323.323974609375), (90.94305419921875, 2244.91845703125), (90.948333740234375, 41233.5390625), (91.054908752441406, 4090.5126953125), (91.948600769042969, 7848.994140625), (94.066413879394531, 1652.174072265625), (94.460556030273438, 1547.236083984375), (95.049636840820312, 10859.4248046875), (95.086174011230469, 1955.317138671875), (95.849220275878906, 1806.6112060546875), (102.97067260742188, 19787.61328125), (108.95873260498047, 11842.1826171875), (109.95941925048828, 2374.42724609375), (110.06037902832031, 8440.197265625), (110.81709289550781, 1684.3748779296875), (116.97256469726562, 3188.574462890625), (118.94317626953125, 8668.1591796875), (120.02436065673828, 2007.0947265625), (120.04470825195312, 28647.59375), (120.98078155517578, 6200.78369140625), (121.0286865234375, 132612.96875), (122.03226470947266, 3365.401611328125), (136.95339965820312, 11392.31640625), (137.059814453125, 2719.561279296875), (137.10740661621094, 1854.8741455078125), (138.03416442871094, 14208.0302734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RZOKQIPOABEQAM-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0062710720768,"RZOKQIPOABEQAM-UHFFFAOYSA-N",111356,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",{"$nulls":5},"CPD-9030",137.047678464,"6-Methylnicotinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",0,1,0,137860,"http://pubchem.ncbi.nlm.nih.gov/compound/137860","metacyc","6-Methylnicotinic acid///3222-47-7///6-Methylpyridine-3-carboxylic acid///6-methyl nicotinic acid///2-Methylpyridine-5-carboxylic acid///RZOKQIPOABEQAM-UHFFFAOYSA-N///2-Methyl-5-pyridinecarboxylic acid///2-Methyl-5-pyridine carboxylic acid///MFCD00006341///SBB006666///3-pyridinecarboxylic acid, 6-methyl-///6-Methylnicotinicacid///PubChem1218///6-methyl nicotinicacid///6-methylnicotinoic acid///ACMC-209hrw///6-methyl-nicotinic acid///AC1L3BJ1///KSC223I4N///SCHEMBL181465///284750_ALDRICH///AC1Q2P25///AC1Q2P26///Jsp005965///CTK1C3446///ZINC391224///5-CARBOXY-2-METHYLPYRIDINE///6-methyl-3-pyridinecarboxylic acid///ACT02455///STR05891///6- methylpyridine-3-carboxylic acid///ANW-27306///BBL001602///CM-204///FC0307///NSC527351///RW1137///STL110021///AKOS000265507///AB00723///AC-2544///CS20324///LS20541///MCULE-5464563726///NSC-527351///PS-3681///RP01107///AJ-21070///AK-29149///AM803692",null,111356,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",{"$nulls":5},"CPD-9030",137.047678464,"6-Methylnicotinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",0,1,0,137860,"http://pubchem.ncbi.nlm.nih.gov/compound/137860","metacyc","6-Methylnicotinic acid///3222-47-7///6-Methylpyridine-3-carboxylic acid///6-methyl nicotinic acid///2-Methylpyridine-5-carboxylic acid///RZOKQIPOABEQAM-UHFFFAOYSA-N///2-Methyl-5-pyridinecarboxylic acid///2-Methyl-5-pyridine carboxylic acid///MFCD00006341///SBB006666///3-pyridinecarboxylic acid, 6-methyl-///6-Methylnicotinicacid///PubChem1218///6-methyl nicotinicacid///6-methylnicotinoic acid///ACMC-209hrw///6-methyl-nicotinic acid///AC1L3BJ1///KSC223I4N///SCHEMBL181465///284750_ALDRICH///AC1Q2P25///AC1Q2P26///Jsp005965///CTK1C3446///ZINC391224///5-CARBOXY-2-METHYLPYRIDINE///6-methyl-3-pyridinecarboxylic acid///ACT02455///STR05891///6- methylpyridine-3-carboxylic acid///ANW-27306///BBL001602///CM-204///FC0307///NSC527351///RW1137///STL110021///AKOS000265507///AB00723///AC-2544///CS20324///LS20541///MCULE-5464563726///NSC-527351///PS-3681///RP01107///AJ-21070///AK-29149///AM803692",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.0491011,567198.125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93524169921875, 3877.554931640625), (56.943134307861328, 2798.433349609375), (56.965656280517578, 3035.791015625), (66.086524963378906, 1419.522216796875), (72.937835693359375, 12299.482421875), (73.361320495605469, 1647.7010498046875), (74.953666687011719, 2198.989990234375), (84.960411071777344, 103442.8203125), (88.932540893554688, 3323.323974609375), (90.94305419921875, 2244.91845703125), (90.948333740234375, 41233.5390625), (91.054908752441406, 4090.5126953125), (91.948600769042969, 7848.994140625), (94.066413879394531, 1652.174072265625), (94.460556030273438, 1547.236083984375), (95.049636840820312, 10859.4248046875), (95.086174011230469, 1955.317138671875), (95.849220275878906, 1806.6112060546875), (102.97067260742188, 19787.61328125), (108.95873260498047, 11842.1826171875), (109.95941925048828, 2374.42724609375), (110.06037902832031, 8440.197265625), (110.81709289550781, 1684.3748779296875), (116.97256469726562, 3188.574462890625), (118.94317626953125, 8668.1591796875), (120.02436065673828, 2007.0947265625), (120.04470825195312, 28647.59375), (120.98078155517578, 6200.78369140625), (121.0286865234375, 132612.96875), (122.03226470947266, 3365.401611328125), (136.95339965820312, 11392.31640625), (137.059814453125, 2719.561279296875), (137.10740661621094, 1854.8741455078125), (138.03416442871094, 14208.0302734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PLAZTCDQAHEYBI-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000986114220552,"PLAZTCDQAHEYBI-UHFFFAOYSA-N",94455,"CHEBI:33098","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33098","A mononitrotoluene that is toluene carrying a nitro substituent at position 2.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",null,"C19597","http://www.genome.jp/dbget-bin/www_bget?C19597",null,null,"2-NITROTOLUENE",137.047678464,"2-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",0,1,0,6944,"http://pubchem.ncbi.nlm.nih.gov/compound/6944","chebi///wikidata///metacyc","2-Nitrotoluene///1-Methyl-2-nitrobenzene///O-NITROTOLUENE///88-72-2///o-Nitrotoluol///o-Methylnitrobenzene///Benzene, 1-methyl-2-nitro-///Toluene, o-nitro-///2-Methyl-1-nitrobenzene///2-Nitrotoluol///2-Methylnitrobenzene///Mononitrotoluene///1-methyl-2-nitro-benzene///Nitrotoluene, o-///NITROTOLUENE///Nitrotoluene, o-isomer///alpha-Methylnitrobenzene///NSC 9577///ONT///MLS001055384///CCRIS 1224///CHEBI:33098///HSDB 2189///PLAZTCDQAHEYBI-UHFFFAOYSA-N///EINECS 201-853-3///o-NT///SMR000677946///AI3-16311///DSSTox_CID_5791///DSSTox_RID_77923///DSSTox_GSID_25791///CAS-88-72-2///1321-12-6///57158-05-1///2-nitro toluene///Methylnitrobenzene///o-nitrophenylmethane///o-methyl nitrobenzene///2-methyl-nitrobenzene///o-NITRO TOLUENE///o-Nitrotoluene, liquid///ACMC-1BKHO///TOLUENE,2-NITRO///AC1L1NND///AC1Q5AUO///UNII-6Q9N88YIAY///cid_6944///WLN: WNR B1///6Q9N88YIAY///SCHEMBL26788",null,94455,"CHEBI:33098","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33098","A mononitrotoluene that is toluene carrying a nitro substituent at position 2.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",null,"C19597","http://www.genome.jp/dbget-bin/www_bget?C19597",null,null,"2-NITROTOLUENE",137.047678464,"2-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",0,1,0,6944,"http://pubchem.ncbi.nlm.nih.gov/compound/6944","chebi///wikidata///metacyc","2-Nitrotoluene///1-Methyl-2-nitrobenzene///O-NITROTOLUENE///88-72-2///o-Nitrotoluol///o-Methylnitrobenzene///Benzene, 1-methyl-2-nitro-///Toluene, o-nitro-///2-Methyl-1-nitrobenzene///2-Nitrotoluol///2-Methylnitrobenzene///Mononitrotoluene///1-methyl-2-nitro-benzene///Nitrotoluene, o-///NITROTOLUENE///Nitrotoluene, o-isomer///alpha-Methylnitrobenzene///NSC 9577///ONT///MLS001055384///CCRIS 1224///CHEBI:33098///HSDB 2189///PLAZTCDQAHEYBI-UHFFFAOYSA-N///EINECS 201-853-3///o-NT///SMR000677946///AI3-16311///DSSTox_CID_5791///DSSTox_RID_77923///DSSTox_GSID_25791///CAS-88-72-2///1321-12-6///57158-05-1///2-nitro toluene///Methylnitrobenzene///o-nitrophenylmethane///o-methyl nitrobenzene///2-methyl-nitrobenzene///o-NITRO TOLUENE///o-Nitrotoluene, liquid///ACMC-1BKHO///TOLUENE,2-NITRO///AC1L1NND///AC1Q5AUO///UNII-6Q9N88YIAY///cid_6944///WLN: WNR B1///6Q9N88YIAY///SCHEMBL26788",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.0491011,567198.125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93524169921875, 3877.554931640625), (56.943134307861328, 2798.433349609375), (56.965656280517578, 3035.791015625), (66.086524963378906, 1419.522216796875), (72.937835693359375, 12299.482421875), (73.361320495605469, 1647.7010498046875), (74.953666687011719, 2198.989990234375), (84.960411071777344, 103442.8203125), (88.932540893554688, 3323.323974609375), (90.94305419921875, 2244.91845703125), (90.948333740234375, 41233.5390625), (91.054908752441406, 4090.5126953125), (91.948600769042969, 7848.994140625), (94.066413879394531, 1652.174072265625), (94.460556030273438, 1547.236083984375), (95.049636840820312, 10859.4248046875), (95.086174011230469, 1955.317138671875), (95.849220275878906, 1806.6112060546875), (102.97067260742188, 19787.61328125), (108.95873260498047, 11842.1826171875), (109.95941925048828, 2374.42724609375), (110.06037902832031, 8440.197265625), (110.81709289550781, 1684.3748779296875), (116.97256469726562, 3188.574462890625), (118.94317626953125, 8668.1591796875), (120.02436065673828, 2007.0947265625), (120.04470825195312, 28647.59375), (120.98078155517578, 6200.78369140625), (121.0286865234375, 132612.96875), (122.03226470947266, 3365.401611328125), (136.95339965820312, 11392.31640625), (137.059814453125, 2719.561279296875), (137.10740661621094, 1854.8741455078125), (138.03416442871094, 14208.0302734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DCGLLVNYKPKJDK-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.013980976109,"DCGLLVNYKPKJDK-UHFFFAOYSA-N",173706,null,null,"No description","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Untitled","InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N",0,0,0,{"$nulls":5},173706,null,null,"No description","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Untitled","InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N",0,0,0,{"$nulls":5},704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.0491011,567198.125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93524169921875, 3877.554931640625), (56.943134307861328, 2798.433349609375), (56.965656280517578, 3035.791015625), (66.086524963378906, 1419.522216796875), (72.937835693359375, 12299.482421875), (73.361320495605469, 1647.7010498046875), (74.953666687011719, 2198.989990234375), (84.960411071777344, 103442.8203125), (88.932540893554688, 3323.323974609375), (90.94305419921875, 2244.91845703125), (90.948333740234375, 41233.5390625), (91.054908752441406, 4090.5126953125), (91.948600769042969, 7848.994140625), (94.066413879394531, 1652.174072265625), (94.460556030273438, 1547.236083984375), (95.049636840820312, 10859.4248046875), (95.086174011230469, 1955.317138671875), (95.849220275878906, 1806.6112060546875), (102.97067260742188, 19787.61328125), (108.95873260498047, 11842.1826171875), (109.95941925048828, 2374.42724609375), (110.06037902832031, 8440.197265625), (110.81709289550781, 1684.3748779296875), (116.97256469726562, 3188.574462890625), (118.94317626953125, 8668.1591796875), (120.02436065673828, 2007.0947265625), (120.04470825195312, 28647.59375), (120.98078155517578, 6200.78369140625), (121.0286865234375, 132612.96875), (122.03226470947266, 3365.401611328125), (136.95339965820312, 11392.31640625), (137.059814453125, 2719.561279296875), (137.10740661621094, 1854.8741455078125), (138.03416442871094, 14208.0302734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XFDUHJPVQKIXHO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0333721002896,"XFDUHJPVQKIXHO-UHFFFAOYSA-N",140109,"CHEBI:42682///CHEBI:30761","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42682///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30761","An aminobenzoic acid carrying an amino group at position 3.","C7H7NO2","HMDB01891","http://www.hmdb.ca/metabolites/HMDB01891",null,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14885",137.047678464,"3-AMINOBENZOIC ACID","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",0,1,0,7419,"http://pubchem.ncbi.nlm.nih.gov/compound/7419","chebi///wikidata///metacyc///hmdb","3-AMINOBENZOIC ACID///99-05-8///m-Aminobenzoic acid///m-Carboxyaniline///3-Carboxyaniline///Benzoic acid, 3-amino-///Benzoic acid, m-amino-///Aniline-3-carboxylic acid///MABA///M-Amonibenzoate///m-Aminobenzoesaeure///3-AminobenzoicAcid///3-Aminobenzoesaeure///M-Amonibenzoic acid///meta-aminobenzoic acid///Aniline-3-carboxylate///3-Amino-Benzoic Acid///UNII-G2X3B3O37U///CHEMBL307782///CHEBI:42682///XFDUHJPVQKIXHO-UHFFFAOYSA-N///EINECS 202-724-4///MFCD00007795///NSC 15012///SBB028148///BRN 0471603///AI3-04707///GAB///SMR000059135///m-amino benzoic acid///3-amino benzoic acid///3-anilinecarboxylic acid///AC1L1OPY///WLN: ZR CVQ///Oprea1_172994///SCHEMBL27648///KSC201Q0P///MLS000069458///MLS001076476///127671_ALDRICH///AC1Q51F5///G2X3B3O37U///06920_FLUKA///HMDB01891///HMS2236H06///HMS3369J18///ZINC388179///ACMC-209794///NSC15012///STR00672",null,140109,"CHEBI:42682///CHEBI:30761","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42682///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30761","An aminobenzoic acid carrying an amino group at position 3.","C7H7NO2","HMDB01891","http://www.hmdb.ca/metabolites/HMDB01891",null,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14885",137.047678464,"3-AMINOBENZOIC ACID","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",0,1,0,7419,"http://pubchem.ncbi.nlm.nih.gov/compound/7419","chebi///wikidata///metacyc///hmdb","3-AMINOBENZOIC ACID///99-05-8///m-Aminobenzoic acid///m-Carboxyaniline///3-Carboxyaniline///Benzoic acid, 3-amino-///Benzoic acid, m-amino-///Aniline-3-carboxylic acid///MABA///M-Amonibenzoate///m-Aminobenzoesaeure///3-AminobenzoicAcid///3-Aminobenzoesaeure///M-Amonibenzoic acid///meta-aminobenzoic acid///Aniline-3-carboxylate///3-Amino-Benzoic Acid///UNII-G2X3B3O37U///CHEMBL307782///CHEBI:42682///XFDUHJPVQKIXHO-UHFFFAOYSA-N///EINECS 202-724-4///MFCD00007795///NSC 15012///SBB028148///BRN 0471603///AI3-04707///GAB///SMR000059135///m-amino benzoic acid///3-amino benzoic acid///3-anilinecarboxylic acid///AC1L1OPY///WLN: ZR CVQ///Oprea1_172994///SCHEMBL27648///KSC201Q0P///MLS000069458///MLS001076476///127671_ALDRICH///AC1Q51F5///G2X3B3O37U///06920_FLUKA///HMDB01891///HMS2236H06///HMS3369J18///ZINC388179///ACMC-209794///NSC15012///STR00672",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.0491011,567198.125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93524169921875, 3877.554931640625), (56.943134307861328, 2798.433349609375), (56.965656280517578, 3035.791015625), (66.086524963378906, 1419.522216796875), (72.937835693359375, 12299.482421875), (73.361320495605469, 1647.7010498046875), (74.953666687011719, 2198.989990234375), (84.960411071777344, 103442.8203125), (88.932540893554688, 3323.323974609375), (90.94305419921875, 2244.91845703125), (90.948333740234375, 41233.5390625), (91.054908752441406, 4090.5126953125), (91.948600769042969, 7848.994140625), (94.066413879394531, 1652.174072265625), (94.460556030273438, 1547.236083984375), (95.049636840820312, 10859.4248046875), (95.086174011230469, 1955.317138671875), (95.849220275878906, 1806.6112060546875), (102.97067260742188, 19787.61328125), (108.95873260498047, 11842.1826171875), (109.95941925048828, 2374.42724609375), (110.06037902832031, 8440.197265625), (110.81709289550781, 1684.3748779296875), (116.97256469726562, 3188.574462890625), (118.94317626953125, 8668.1591796875), (120.02436065673828, 2007.0947265625), (120.04470825195312, 28647.59375), (120.98078155517578, 6200.78369140625), (121.0286865234375, 132612.96875), (122.03226470947266, 3365.401611328125), (136.95339965820312, 11392.31640625), (137.059814453125, 2719.561279296875), (137.10740661621094, 1854.8741455078125), (138.03416442871094, 14208.0302734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PWXJULSLLONQHY-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00620023348769,"PWXJULSLLONQHY-UHFFFAOYSA-N",97441,"CHEBI:52496","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52496",null,"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Phenylcarbamic acid","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",0,1,0,10392,"http://pubchem.ncbi.nlm.nih.gov/compound/10392","chebi","Phenylcarbamic acid///Carbanilic acid///Carbanilsaeure///Phenylcarbamidsaeure///n-carboxyaniline///N-Phenylformohydroxamic acid///N-Hydroxy-N-phenylformamide///CCRIS 5135///Formamide, N-hydroxy-N-phenyl-///501-82-6///FORMOHYDROXAMIC ACID, N-PHENYL-///BRN 2081248///phenyl-carbamic acid///Carbamic acid, phenyl-///Carbamic acid,N-phenyl-///AC1L1V3N///AC1Q5WW9///SCHEMBL7634///N-PHENYLCARBAMIC ACID///UNII-M19U56546G///CHEBI:52496///CTK4J2222///PWXJULSLLONQHY-UHFFFAOYSA-N///AR-1K6583///M19U56546G///LS-69721///OR256673///OR274355///0-15-00-00008 (Beilstein Handbook Reference)",null,97441,"CHEBI:52496","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52496",null,"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Phenylcarbamic acid","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",0,1,0,10392,"http://pubchem.ncbi.nlm.nih.gov/compound/10392","chebi","Phenylcarbamic acid///Carbanilic acid///Carbanilsaeure///Phenylcarbamidsaeure///n-carboxyaniline///N-Phenylformohydroxamic acid///N-Hydroxy-N-phenylformamide///CCRIS 5135///Formamide, N-hydroxy-N-phenyl-///501-82-6///FORMOHYDROXAMIC ACID, N-PHENYL-///BRN 2081248///phenyl-carbamic acid///Carbamic acid, phenyl-///Carbamic acid,N-phenyl-///AC1L1V3N///AC1Q5WW9///SCHEMBL7634///N-PHENYLCARBAMIC ACID///UNII-M19U56546G///CHEBI:52496///CTK4J2222///PWXJULSLLONQHY-UHFFFAOYSA-N///AR-1K6583///M19U56546G///LS-69721///OR256673///OR274355///0-15-00-00008 (Beilstein Handbook Reference)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.0491011,567198.125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93524169921875, 3877.554931640625), (56.943134307861328, 2798.433349609375), (56.965656280517578, 3035.791015625), (66.086524963378906, 1419.522216796875), (72.937835693359375, 12299.482421875), (73.361320495605469, 1647.7010498046875), (74.953666687011719, 2198.989990234375), (84.960411071777344, 103442.8203125), (88.932540893554688, 3323.323974609375), (90.94305419921875, 2244.91845703125), (90.948333740234375, 41233.5390625), (91.054908752441406, 4090.5126953125), (91.948600769042969, 7848.994140625), (94.066413879394531, 1652.174072265625), (94.460556030273438, 1547.236083984375), (95.049636840820312, 10859.4248046875), (95.086174011230469, 1955.317138671875), (95.849220275878906, 1806.6112060546875), (102.97067260742188, 19787.61328125), (108.95873260498047, 11842.1826171875), (109.95941925048828, 2374.42724609375), (110.06037902832031, 8440.197265625), (110.81709289550781, 1684.3748779296875), (116.97256469726562, 3188.574462890625), (118.94317626953125, 8668.1591796875), (120.02436065673828, 2007.0947265625), (120.04470825195312, 28647.59375), (120.98078155517578, 6200.78369140625), (121.0286865234375, 132612.96875), (122.03226470947266, 3365.401611328125), (136.95339965820312, 11392.31640625), (137.059814453125, 2719.561279296875), (137.10740661621094, 1854.8741455078125), (138.03416442871094, 14208.0302734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BPSNETAIJADFTO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00622679380705,"BPSNETAIJADFTO-UHFFFAOYSA-N",11062,{"$nulls":3},"C7H7NO2","HMDB60722","http://www.hmdb.ca/metabolites/HMDB60722",null,"InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"2-(pyridin-2-yl)acetic acid","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",0,1,0,85318,"http://pubchem.ncbi.nlm.nih.gov/compound/85318","hmdb","2-(pyridin-2-yl)acetic acid///13115-43-0///2-Pyridineacetic acid///2-PYRIDYLACETIC ACID///BPSNETAIJADFTO-UHFFFAOYSA-N///2-pyridyl-acetic acid///pyridine-2-acetic acid///pyridin-2-ylacetic acid///(2-pyridyl)-acetic acid///pyridin-2-yl-acetic acid///2-Pyridinylacetic acid #///2-PYRIDYLACETICACID///pyridine-2-yl-acetic acid///(pyridin-2-yl)acetic acid///2-pyridin-2-ylacetic acid///AC1Q5VK9///2-(2-pyridinyl)acetic acid///SCHEMBL21298///AC1Q752C///2-(pyridin-2-yl)-acetic acid///CHEMBL1801660///UNII-13Z7401TV3///ZINC156530///AC1L3989///ANW-52566///AR-1E5287///AKOS000200429///13Z7401TV3///MCULE-6540788884///QC-1763///RP01106///TRA0035732///AJ-13833///AK-89545///BC653678///HE030327///HE274649///SC-20933///AB0039873///DB-050624///KB-175297///TX-016523///AM20050758///ST24027662///Y7391///A23992///W-205336///F1967-3208///2-(2-Pyridyl)acetic acid;Pyridine-2-acetic acid;2-Pyridylacetic acid",null,11062,{"$nulls":3},"C7H7NO2","HMDB60722","http://www.hmdb.ca/metabolites/HMDB60722",null,"InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"2-(pyridin-2-yl)acetic acid","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",0,1,0,85318,"http://pubchem.ncbi.nlm.nih.gov/compound/85318","hmdb","2-(pyridin-2-yl)acetic acid///13115-43-0///2-Pyridineacetic acid///2-PYRIDYLACETIC ACID///BPSNETAIJADFTO-UHFFFAOYSA-N///2-pyridyl-acetic acid///pyridine-2-acetic acid///pyridin-2-ylacetic acid///(2-pyridyl)-acetic acid///pyridin-2-yl-acetic acid///2-Pyridinylacetic acid #///2-PYRIDYLACETICACID///pyridine-2-yl-acetic acid///(pyridin-2-yl)acetic acid///2-pyridin-2-ylacetic acid///AC1Q5VK9///2-(2-pyridinyl)acetic acid///SCHEMBL21298///AC1Q752C///2-(pyridin-2-yl)-acetic acid///CHEMBL1801660///UNII-13Z7401TV3///ZINC156530///AC1L3989///ANW-52566///AR-1E5287///AKOS000200429///13Z7401TV3///MCULE-6540788884///QC-1763///RP01106///TRA0035732///AJ-13833///AK-89545///BC653678///HE030327///HE274649///SC-20933///AB0039873///DB-050624///KB-175297///TX-016523///AM20050758///ST24027662///Y7391///A23992///W-205336///F1967-3208///2-(2-Pyridyl)acetic acid;Pyridine-2-acetic acid;2-Pyridylacetic acid",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.0491011,567198.125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93524169921875, 3877.554931640625), (56.943134307861328, 2798.433349609375), (56.965656280517578, 3035.791015625), (66.086524963378906, 1419.522216796875), (72.937835693359375, 12299.482421875), (73.361320495605469, 1647.7010498046875), (74.953666687011719, 2198.989990234375), (84.960411071777344, 103442.8203125), (88.932540893554688, 3323.323974609375), (90.94305419921875, 2244.91845703125), (90.948333740234375, 41233.5390625), (91.054908752441406, 4090.5126953125), (91.948600769042969, 7848.994140625), (94.066413879394531, 1652.174072265625), (94.460556030273438, 1547.236083984375), (95.049636840820312, 10859.4248046875), (95.086174011230469, 1955.317138671875), (95.849220275878906, 1806.6112060546875), (102.97067260742188, 19787.61328125), (108.95873260498047, 11842.1826171875), (109.95941925048828, 2374.42724609375), (110.06037902832031, 8440.197265625), (110.81709289550781, 1684.3748779296875), (116.97256469726562, 3188.574462890625), (118.94317626953125, 8668.1591796875), (120.02436065673828, 2007.0947265625), (120.04470825195312, 28647.59375), (120.98078155517578, 6200.78369140625), (121.0286865234375, 132612.96875), (122.03226470947266, 3365.401611328125), (136.95339965820312, 11392.31640625), (137.059814453125, 2719.561279296875), (137.10740661621094, 1854.8741455078125), (138.03416442871094, 14208.0302734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GFCNBJDXQMZOOC-AATRIKPKSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",6.16437553517E-3,"GFCNBJDXQMZOOC-AATRIKPKSA-N",34429,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",{"$nulls":5},"SALICYLALDOXIME",137.047678464,"Salicylaldoxime","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H","GFCNBJDXQMZOOC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",0,1,0,5359280,"http://pubchem.ncbi.nlm.nih.gov/compound/5359280","wikidata///metacyc","Salicylaldoxime///Saldox///Salicylaldehydoxime///o-Hydroxybenzaldoxime///2-Hydroxybenzaldoxime///2-Hydroxybenzaldehyde oxime///Benzaldehyde, 2-hydroxy-, oxime///o-Hydroxybenzaldehyde oxime///Salicylaldehyde oxime///(2-Hydroxyphenylmethylene)azanol///NSC 5057///UNII-2QTV2A0T5Q///2QTV2A0T5Q///SALICYLALDEHYDE, OXIME///2-[(hydroxyimino)methyl]phenol///94-67-7///EINECS 202-353-8///BRN 1859881///AI3-10566///2-((hydroxyimino)methyl)phenol///ORIHZIZPTZTNCU-UHFFFAOYSA-N///ORIHZIZPTZTNCU-VMPITWQZSA-N///AC1NSDY3///84172_ALDRICH///SCHEMBL133728///SCHEMBL135614///ARONIS013932///SCHEMBL2596948///84172_FLUKA///(1Z)-2-hydroxybenzaldehyde oxime///MFCD00002120///SBB080181///2-[(1E)-(hydroxyimino)methyl]phenol///AKOS000119903///ZINC100199383///LS-144131///ST45050637///X6796///C-4384///1-08-00-00520 (Beilstein Handbook Reference)///T5666487///(6E)-6-[(hydroxyamino)methylidene]cyclohexa-2,4-dien-1-one",null,34429,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",{"$nulls":5},"SALICYLALDOXIME",137.047678464,"Salicylaldoxime","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H","GFCNBJDXQMZOOC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",0,1,0,5359280,"http://pubchem.ncbi.nlm.nih.gov/compound/5359280","wikidata///metacyc","Salicylaldoxime///Saldox///Salicylaldehydoxime///o-Hydroxybenzaldoxime///2-Hydroxybenzaldoxime///2-Hydroxybenzaldehyde oxime///Benzaldehyde, 2-hydroxy-, oxime///o-Hydroxybenzaldehyde oxime///Salicylaldehyde oxime///(2-Hydroxyphenylmethylene)azanol///NSC 5057///UNII-2QTV2A0T5Q///2QTV2A0T5Q///SALICYLALDEHYDE, OXIME///2-[(hydroxyimino)methyl]phenol///94-67-7///EINECS 202-353-8///BRN 1859881///AI3-10566///2-((hydroxyimino)methyl)phenol///ORIHZIZPTZTNCU-UHFFFAOYSA-N///ORIHZIZPTZTNCU-VMPITWQZSA-N///AC1NSDY3///84172_ALDRICH///SCHEMBL133728///SCHEMBL135614///ARONIS013932///SCHEMBL2596948///84172_FLUKA///(1Z)-2-hydroxybenzaldehyde oxime///MFCD00002120///SBB080181///2-[(1E)-(hydroxyimino)methyl]phenol///AKOS000119903///ZINC100199383///LS-144131///ST45050637///X6796///C-4384///1-08-00-00520 (Beilstein Handbook Reference)///T5666487///(6E)-6-[(hydroxyamino)methylidene]cyclohexa-2,4-dien-1-one",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.0491011,567198.125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93524169921875, 3877.554931640625), (56.943134307861328, 2798.433349609375), (56.965656280517578, 3035.791015625), (66.086524963378906, 1419.522216796875), (72.937835693359375, 12299.482421875), (73.361320495605469, 1647.7010498046875), (74.953666687011719, 2198.989990234375), (84.960411071777344, 103442.8203125), (88.932540893554688, 3323.323974609375), (90.94305419921875, 2244.91845703125), (90.948333740234375, 41233.5390625), (91.054908752441406, 4090.5126953125), (91.948600769042969, 7848.994140625), (94.066413879394531, 1652.174072265625), (94.460556030273438, 1547.236083984375), (95.049636840820312, 10859.4248046875), (95.086174011230469, 1955.317138671875), (95.849220275878906, 1806.6112060546875), (102.97067260742188, 19787.61328125), (108.95873260498047, 11842.1826171875), (109.95941925048828, 2374.42724609375), (110.06037902832031, 8440.197265625), (110.81709289550781, 1684.3748779296875), (116.97256469726562, 3188.574462890625), (118.94317626953125, 8668.1591796875), (120.02436065673828, 2007.0947265625), (120.04470825195312, 28647.59375), (120.98078155517578, 6200.78369140625), (121.0286865234375, 132612.96875), (122.03226470947266, 3365.401611328125), (136.95339965820312, 11392.31640625), (137.059814453125, 2719.561279296875), (137.10740661621094, 1854.8741455078125), (138.03416442871094, 14208.0302734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BHLZAJPXLXRFAO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0349591068892,"BHLZAJPXLXRFAO-UHFFFAOYSA-N",9002,"CHEBI:20550","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:20550","A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen para- to the hydroxy group is substituted by an amino group.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"5-Aminosalicylaldehyde","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",0,1,0,9543212,"http://pubchem.ncbi.nlm.nih.gov/compound/9543212","chebi","5-Aminosalicylaldehyde///5-Amino-2-hydroxybenzaldehyde///Benzaldehyde, 5-amino-2-hydroxy-///5-AMINO SALICYLALDEHYDE///58186-71-3///2-Hydroxy-5-aminobenzaldehyde///SCHEMBL6380412///CHEBI:20550///CTK1F0323///BHLZAJPXLXRFAO-UHFFFAOYSA-N///SBB065213///ZINC38788649///AKOS006342430///MB01352///OR288998///BB 0262665///I01-7307",null,9002,"CHEBI:20550","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:20550","A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen para- to the hydroxy group is substituted by an amino group.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"5-Aminosalicylaldehyde","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",0,1,0,9543212,"http://pubchem.ncbi.nlm.nih.gov/compound/9543212","chebi","5-Aminosalicylaldehyde///5-Amino-2-hydroxybenzaldehyde///Benzaldehyde, 5-amino-2-hydroxy-///5-AMINO SALICYLALDEHYDE///58186-71-3///2-Hydroxy-5-aminobenzaldehyde///SCHEMBL6380412///CHEBI:20550///CTK1F0323///BHLZAJPXLXRFAO-UHFFFAOYSA-N///SBB065213///ZINC38788649///AKOS006342430///MB01352///OR288998///BB 0262665///I01-7307",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.0491011,567198.125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93524169921875, 3877.554931640625), (56.943134307861328, 2798.433349609375), (56.965656280517578, 3035.791015625), (66.086524963378906, 1419.522216796875), (72.937835693359375, 12299.482421875), (73.361320495605469, 1647.7010498046875), (74.953666687011719, 2198.989990234375), (84.960411071777344, 103442.8203125), (88.932540893554688, 3323.323974609375), (90.94305419921875, 2244.91845703125), (90.948333740234375, 41233.5390625), (91.054908752441406, 4090.5126953125), (91.948600769042969, 7848.994140625), (94.066413879394531, 1652.174072265625), (94.460556030273438, 1547.236083984375), (95.049636840820312, 10859.4248046875), (95.086174011230469, 1955.317138671875), (95.849220275878906, 1806.6112060546875), (102.97067260742188, 19787.61328125), (108.95873260498047, 11842.1826171875), (109.95941925048828, 2374.42724609375), (110.06037902832031, 8440.197265625), (110.81709289550781, 1684.3748779296875), (116.97256469726562, 3188.574462890625), (118.94317626953125, 8668.1591796875), (120.02436065673828, 2007.0947265625), (120.04470825195312, 28647.59375), (120.98078155517578, 6200.78369140625), (121.0286865234375, 132612.96875), (122.03226470947266, 3365.401611328125), (136.95339965820312, 11392.31640625), (137.059814453125, 2719.561279296875), (137.10740661621094, 1854.8741455078125), (138.03416442871094, 14208.0302734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HWMYXZFRJDEBKC-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0062710720768,"HWMYXZFRJDEBKC-UHFFFAOYSA-N",45313,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",{"$nulls":5},"CPD-9149",137.047678464,"5-Methylpicolinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",0,1,0,199575,"http://pubchem.ncbi.nlm.nih.gov/compound/199575","metacyc","5-Methylpicolinic acid///5-Methylpyridine-2-carboxylic acid///4434-13-3///5-Methyl-2-pyridinecarboxylic acid///Picolinic acid, 5-methyl-///5-Methylpyridine-2-carboxylicacid///SBB052876///2-Pyridinecarboxylic acid, 5-methyl-///BRN 0112043///5-methylpicolic acid///PubChem22648///ACMC-1AO0V///AC1L57NP///5-METHYLPICOLINICACID///SCHEMBL82620///CTK1D5971///HWMYXZFRJDEBKC-UHFFFAOYSA-N///ACT03808///ZINC2383150///5-methyl-pyridine-2-carboxylic acid///2-Pyridinecarboxylicacid, 5-methyl-///ANW-30092///MFCD01704358///AKOS012258416///AB09798///CG-0700///CM-1305///CS10458///MCULE-3552865301///RP01111///AC-14309///AJ-34942///AK-27814///BC207540///BR-27814///HE030322///KB-43823///SC-28824///SY013189///AB0003725///DB-013296///LS-109683///ST2412107///TR-017071///4CH-006680///AM20070237///FT-0647493///W6322///2-Pyridinecarboxylic acid, 5-methyl- (9CI)///M67425///S-3995///5-22-02-00333 (Beilstein Handbook Reference)///I02-0937",null,45313,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",{"$nulls":5},"CPD-9149",137.047678464,"5-Methylpicolinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",0,1,0,199575,"http://pubchem.ncbi.nlm.nih.gov/compound/199575","metacyc","5-Methylpicolinic acid///5-Methylpyridine-2-carboxylic acid///4434-13-3///5-Methyl-2-pyridinecarboxylic acid///Picolinic acid, 5-methyl-///5-Methylpyridine-2-carboxylicacid///SBB052876///2-Pyridinecarboxylic acid, 5-methyl-///BRN 0112043///5-methylpicolic acid///PubChem22648///ACMC-1AO0V///AC1L57NP///5-METHYLPICOLINICACID///SCHEMBL82620///CTK1D5971///HWMYXZFRJDEBKC-UHFFFAOYSA-N///ACT03808///ZINC2383150///5-methyl-pyridine-2-carboxylic acid///2-Pyridinecarboxylicacid, 5-methyl-///ANW-30092///MFCD01704358///AKOS012258416///AB09798///CG-0700///CM-1305///CS10458///MCULE-3552865301///RP01111///AC-14309///AJ-34942///AK-27814///BC207540///BR-27814///HE030322///KB-43823///SC-28824///SY013189///AB0003725///DB-013296///LS-109683///ST2412107///TR-017071///4CH-006680///AM20070237///FT-0647493///W6322///2-Pyridinecarboxylic acid, 5-methyl- (9CI)///M67425///S-3995///5-22-02-00333 (Beilstein Handbook Reference)///I02-0937",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.0491011,567198.125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93524169921875, 3877.554931640625), (56.943134307861328, 2798.433349609375), (56.965656280517578, 3035.791015625), (66.086524963378906, 1419.522216796875), (72.937835693359375, 12299.482421875), (73.361320495605469, 1647.7010498046875), (74.953666687011719, 2198.989990234375), (84.960411071777344, 103442.8203125), (88.932540893554688, 3323.323974609375), (90.94305419921875, 2244.91845703125), (90.948333740234375, 41233.5390625), (91.054908752441406, 4090.5126953125), (91.948600769042969, 7848.994140625), (94.066413879394531, 1652.174072265625), (94.460556030273438, 1547.236083984375), (95.049636840820312, 10859.4248046875), (95.086174011230469, 1955.317138671875), (95.849220275878906, 1806.6112060546875), (102.97067260742188, 19787.61328125), (108.95873260498047, 11842.1826171875), (109.95941925048828, 2374.42724609375), (110.06037902832031, 8440.197265625), (110.81709289550781, 1684.3748779296875), (116.97256469726562, 3188.574462890625), (118.94317626953125, 8668.1591796875), (120.02436065673828, 2007.0947265625), (120.04470825195312, 28647.59375), (120.98078155517578, 6200.78369140625), (121.0286865234375, 132612.96875), (122.03226470947266, 3365.401611328125), (136.95339965820312, 11392.31640625), (137.059814453125, 2719.561279296875), (137.10740661621094, 1854.8741455078125), (138.03416442871094, 14208.0302734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QXSAKPUBHTZHKW-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0353988027342,"QXSAKPUBHTZHKW-UHFFFAOYSA-N",104153,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",{"$nulls":5},"CPD-17684",137.047678464,"4-Hydroxybenzamide","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",0,1,0,65052,"http://pubchem.ncbi.nlm.nih.gov/compound/65052","metacyc","4-Hydroxybenzamide///619-57-8///p-Hydroxybenzamide///Benzamide, 4-hydroxy-///4-Hydroxy-benzamide///CHEMBL123617///QXSAKPUBHTZHKW-UHFFFAOYSA-N///4-hydroxy benzamide///SBB058350///4-Hydroxybenzamide (p-Hydroxybenzamide)///41911-58-4///1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-HYDROXYPHENYL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE///4-oxidanylbenzamide///ZINC00157088///ACMC-1APVC///para-hydroxybenzoic amide///p-Hydroxyphenyl acetamide///AC1Q4ZDX///para-hydroxy benzoic amide///AC1L22HG///UNII-9OU5YD093J///Oprea1_692786///SCHEMBL162830///270253_ALDRICH///9OU5YD093J///SCHEMBL10792133///CTK2F7050///ZINC157088///EINECS 210-602-7///4-HYDROXY-BENZOIC ACID,AMIDE///ANW-34012///BDBM50106201///MFCD00007997///NSC524134///AKOS000121433///MCULE-2259075244///NSC 524134///NSC-524134///AJ-14878///AK-64212///AK151255///AN-46664///BC219028///KB-86414///OR000776///OR269360///ZB006549///AB1004383///AI3-15540///DB-054032",null,104153,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",{"$nulls":5},"CPD-17684",137.047678464,"4-Hydroxybenzamide","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",0,1,0,65052,"http://pubchem.ncbi.nlm.nih.gov/compound/65052","metacyc","4-Hydroxybenzamide///619-57-8///p-Hydroxybenzamide///Benzamide, 4-hydroxy-///4-Hydroxy-benzamide///CHEMBL123617///QXSAKPUBHTZHKW-UHFFFAOYSA-N///4-hydroxy benzamide///SBB058350///4-Hydroxybenzamide (p-Hydroxybenzamide)///41911-58-4///1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-HYDROXYPHENYL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE///4-oxidanylbenzamide///ZINC00157088///ACMC-1APVC///para-hydroxybenzoic amide///p-Hydroxyphenyl acetamide///AC1Q4ZDX///para-hydroxy benzoic amide///AC1L22HG///UNII-9OU5YD093J///Oprea1_692786///SCHEMBL162830///270253_ALDRICH///9OU5YD093J///SCHEMBL10792133///CTK2F7050///ZINC157088///EINECS 210-602-7///4-HYDROXY-BENZOIC ACID,AMIDE///ANW-34012///BDBM50106201///MFCD00007997///NSC524134///AKOS000121433///MCULE-2259075244///NSC 524134///NSC-524134///AJ-14878///AK-64212///AK151255///AN-46664///BC219028///KB-86414///OR000776///OR269360///ZB006549///AB1004383///AI3-15540///DB-054032",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.0491011,567198.125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93524169921875, 3877.554931640625), (56.943134307861328, 2798.433349609375), (56.965656280517578, 3035.791015625), (66.086524963378906, 1419.522216796875), (72.937835693359375, 12299.482421875), (73.361320495605469, 1647.7010498046875), (74.953666687011719, 2198.989990234375), (84.960411071777344, 103442.8203125), (88.932540893554688, 3323.323974609375), (90.94305419921875, 2244.91845703125), (90.948333740234375, 41233.5390625), (91.054908752441406, 4090.5126953125), (91.948600769042969, 7848.994140625), (94.066413879394531, 1652.174072265625), (94.460556030273438, 1547.236083984375), (95.049636840820312, 10859.4248046875), (95.086174011230469, 1955.317138671875), (95.849220275878906, 1806.6112060546875), (102.97067260742188, 19787.61328125), (108.95873260498047, 11842.1826171875), (109.95941925048828, 2374.42724609375), (110.06037902832031, 8440.197265625), (110.81709289550781, 1684.3748779296875), (116.97256469726562, 3188.574462890625), (118.94317626953125, 8668.1591796875), (120.02436065673828, 2007.0947265625), (120.04470825195312, 28647.59375), (120.98078155517578, 6200.78369140625), (121.0286865234375, 132612.96875), (122.03226470947266, 3365.401611328125), (136.95339965820312, 11392.31640625), (137.059814453125, 2719.561279296875), (137.10740661621094, 1854.8741455078125), (138.03416442871094, 14208.0302734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LMGGPKYAWHDOLR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0349591068892,"LMGGPKYAWHDOLR-UHFFFAOYSA-N",68885,"CHEBI:78237","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78237","A hydroxybenzaldehyde that is 4-hydroxybenzaldehyde bearing an additional amino substituent at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N",{"$nulls":5},"CPD-7367",137.047678464,"3-amino-4-hydroxybenzaldehyde","InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N",0,1,0,11521082,"http://pubchem.ncbi.nlm.nih.gov/compound/11521082","chebi///metacyc","3-amino-4-hydroxybenzaldehyde///163036-58-6///SCHEMBL79952///CHEBI:78237///ZINC36225078///AKOS006339713///MB13575///AK342729///OR038409",null,68885,"CHEBI:78237","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78237","A hydroxybenzaldehyde that is 4-hydroxybenzaldehyde bearing an additional amino substituent at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N",{"$nulls":5},"CPD-7367",137.047678464,"3-amino-4-hydroxybenzaldehyde","InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N",0,1,0,11521082,"http://pubchem.ncbi.nlm.nih.gov/compound/11521082","chebi///metacyc","3-amino-4-hydroxybenzaldehyde///163036-58-6///SCHEMBL79952///CHEBI:78237///ZINC36225078///AKOS006339713///MB13575///AK342729///OR038409",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.0491011,567198.125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93524169921875, 3877.554931640625), (56.943134307861328, 2798.433349609375), (56.965656280517578, 3035.791015625), (66.086524963378906, 1419.522216796875), (72.937835693359375, 12299.482421875), (73.361320495605469, 1647.7010498046875), (74.953666687011719, 2198.989990234375), (84.960411071777344, 103442.8203125), (88.932540893554688, 3323.323974609375), (90.94305419921875, 2244.91845703125), (90.948333740234375, 41233.5390625), (91.054908752441406, 4090.5126953125), (91.948600769042969, 7848.994140625), (94.066413879394531, 1652.174072265625), (94.460556030273438, 1547.236083984375), (95.049636840820312, 10859.4248046875), (95.086174011230469, 1955.317138671875), (95.849220275878906, 1806.6112060546875), (102.97067260742188, 19787.61328125), (108.95873260498047, 11842.1826171875), (109.95941925048828, 2374.42724609375), (110.06037902832031, 8440.197265625), (110.81709289550781, 1684.3748779296875), (116.97256469726562, 3188.574462890625), (118.94317626953125, 8668.1591796875), (120.02436065673828, 2007.0947265625), (120.04470825195312, 28647.59375), (120.98078155517578, 6200.78369140625), (121.0286865234375, 132612.96875), (122.03226470947266, 3365.401611328125), (136.95339965820312, 11392.31640625), (137.059814453125, 2719.561279296875), (137.10740661621094, 1854.8741455078125), (138.03416442871094, 14208.0302734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GDACOBAFWPGBOL-OWOJBTEDSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00624366424174,"GDACOBAFWPGBOL-OWOJBTEDSA-N",171162,null,null,"No description","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+","GDACOBAFWPGBOL-OWOJBTEDSA-N",{"$nulls":6},137.047678464,"Untitled","InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)","GDACOBAFWPGBOL-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+","GDACOBAFWPGBOL-OWOJBTEDSA-N",0,0,0,{"$nulls":5},171162,null,null,"No description","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+","GDACOBAFWPGBOL-OWOJBTEDSA-N",{"$nulls":6},137.047678464,"Untitled","InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)","GDACOBAFWPGBOL-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+","GDACOBAFWPGBOL-OWOJBTEDSA-N",0,0,0,{"$nulls":5},704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.0491011,567198.125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93524169921875, 3877.554931640625), (56.943134307861328, 2798.433349609375), (56.965656280517578, 3035.791015625), (66.086524963378906, 1419.522216796875), (72.937835693359375, 12299.482421875), (73.361320495605469, 1647.7010498046875), (74.953666687011719, 2198.989990234375), (84.960411071777344, 103442.8203125), (88.932540893554688, 3323.323974609375), (90.94305419921875, 2244.91845703125), (90.948333740234375, 41233.5390625), (91.054908752441406, 4090.5126953125), (91.948600769042969, 7848.994140625), (94.066413879394531, 1652.174072265625), (94.460556030273438, 1547.236083984375), (95.049636840820312, 10859.4248046875), (95.086174011230469, 1955.317138671875), (95.849220275878906, 1806.6112060546875), (102.97067260742188, 19787.61328125), (108.95873260498047, 11842.1826171875), (109.95941925048828, 2374.42724609375), (110.06037902832031, 8440.197265625), (110.81709289550781, 1684.3748779296875), (116.97256469726562, 3188.574462890625), (118.94317626953125, 8668.1591796875), (120.02436065673828, 2007.0947265625), (120.04470825195312, 28647.59375), (120.98078155517578, 6200.78369140625), (121.0286865234375, 132612.96875), (122.03226470947266, 3365.401611328125), (136.95339965820312, 11392.31640625), (137.059814453125, 2719.561279296875), (137.10740661621094, 1854.8741455078125), (138.03416442871094, 14208.0302734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QZYHIOPPLUPUJF-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000986114220552,"QZYHIOPPLUPUJF-UHFFFAOYSA-N",104829,"CHEBI:39931","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39931","A mononitrotoluene carrying a nitro group at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",null,"C19486","http://www.genome.jp/dbget-bin/www_bget?C19486",null,null,"3-NITROTOLUENE",137.047678464,"3-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",0,1,0,7422,"http://pubchem.ncbi.nlm.nih.gov/compound/7422","chebi///metacyc","3-Nitrotoluene///1-Methyl-3-nitrobenzene///m-Nitrotoluene///99-08-1///3-Nitrotoluol///Benzene, 1-methyl-3-nitro-///Toluene, m-nitro-///m-Methylnitrobenzene///3-Methylnitrobenzene///m-Nitrotoluol///meta-Nitrotoluol///1-methyl-3-nitro-benzene///Nitrotoluene, m-///Nitrotoluene, m-isomer///CCRIS 2312///CHEMBL114059///CHEBI:39931///HSDB 2937///QZYHIOPPLUPUJF-UHFFFAOYSA-N///NSC 9578///EINECS 202-728-6///DSSTox_CID_1831///DSSTox_RID_76354///DSSTox_GSID_21831///CAS-99-08-1///3NT///m-nitro toluene///AC1Q5ATZ///3-Methyl-1-nitrobenzene///AC1L1OQ7///NSC 9578 (Related)///WLN: WNR C1///SCHEMBL92055///N27314_ALDRICH///MLS001055494///UNII-29A9W826KQ///442394_SUPELCO///45986_RIEDEL///m-Nitrotoluene, liquid or solid///SCHEMBL10731554///45986_FLUKA///74070_FLUKA///CTK3J2824///NSC9578///29A9W826KQ///HMS3039H14///LTBB002341///ACMC-209796///NSC-9578///ZINC1700066",null,104829,"CHEBI:39931","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39931","A mononitrotoluene carrying a nitro group at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",null,"C19486","http://www.genome.jp/dbget-bin/www_bget?C19486",null,null,"3-NITROTOLUENE",137.047678464,"3-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",0,1,0,7422,"http://pubchem.ncbi.nlm.nih.gov/compound/7422","chebi///metacyc","3-Nitrotoluene///1-Methyl-3-nitrobenzene///m-Nitrotoluene///99-08-1///3-Nitrotoluol///Benzene, 1-methyl-3-nitro-///Toluene, m-nitro-///m-Methylnitrobenzene///3-Methylnitrobenzene///m-Nitrotoluol///meta-Nitrotoluol///1-methyl-3-nitro-benzene///Nitrotoluene, m-///Nitrotoluene, m-isomer///CCRIS 2312///CHEMBL114059///CHEBI:39931///HSDB 2937///QZYHIOPPLUPUJF-UHFFFAOYSA-N///NSC 9578///EINECS 202-728-6///DSSTox_CID_1831///DSSTox_RID_76354///DSSTox_GSID_21831///CAS-99-08-1///3NT///m-nitro toluene///AC1Q5ATZ///3-Methyl-1-nitrobenzene///AC1L1OQ7///NSC 9578 (Related)///WLN: WNR C1///SCHEMBL92055///N27314_ALDRICH///MLS001055494///UNII-29A9W826KQ///442394_SUPELCO///45986_RIEDEL///m-Nitrotoluene, liquid or solid///SCHEMBL10731554///45986_FLUKA///74070_FLUKA///CTK3J2824///NSC9578///29A9W826KQ///HMS3039H14///LTBB002341///ACMC-209796///NSC-9578///ZINC1700066",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.0491011,567198.125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93524169921875, 3877.554931640625), (56.943134307861328, 2798.433349609375), (56.965656280517578, 3035.791015625), (66.086524963378906, 1419.522216796875), (72.937835693359375, 12299.482421875), (73.361320495605469, 1647.7010498046875), (74.953666687011719, 2198.989990234375), (84.960411071777344, 103442.8203125), (88.932540893554688, 3323.323974609375), (90.94305419921875, 2244.91845703125), (90.948333740234375, 41233.5390625), (91.054908752441406, 4090.5126953125), (91.948600769042969, 7848.994140625), (94.066413879394531, 1652.174072265625), (94.460556030273438, 1547.236083984375), (95.049636840820312, 10859.4248046875), (95.086174011230469, 1955.317138671875), (95.849220275878906, 1806.6112060546875), (102.97067260742188, 19787.61328125), (108.95873260498047, 11842.1826171875), (109.95941925048828, 2374.42724609375), (110.06037902832031, 8440.197265625), (110.81709289550781, 1684.3748779296875), (116.97256469726562, 3188.574462890625), (118.94317626953125, 8668.1591796875), (120.02436065673828, 2007.0947265625), (120.04470825195312, 28647.59375), (120.98078155517578, 6200.78369140625), (121.0286865234375, 132612.96875), (122.03226470947266, 3365.401611328125), (136.95339965820312, 11392.31640625), (137.059814453125, 2719.561279296875), (137.10740661621094, 1854.8741455078125), (138.03416442871094, 14208.0302734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ALYNCZNDIQEVRV-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0333721002896,"ALYNCZNDIQEVRV-UHFFFAOYSA-N",3558,"CHEBI:30753///CHEBI:17836","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30753///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17836","An  aromatic amino-acid anion that is the conjugate base of 4-aminobenzoic acid.///An aminobenzoic acid in which the amino group is para to the carboxy group.","C7H7NO2","HMDB01392","http://www.hmdb.ca/metabolites/HMDB01392",null,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",null,"C00568","http://www.genome.jp/dbget-bin/www_bget?C00568",null,null,"P-AMINO-BENZOATE",137.047678464,"4-aminobenzoic acid","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",0,1,0,978,"http://pubchem.ncbi.nlm.nih.gov/compound/978","chebi///msmls///wikidata///metacyc///hmdb","4-aminobenzoic acid///p-aminobenzoic acid///150-13-0///PABA///para-aminobenzoic acid///Vitamin BX///Hachemina///Paraminol///Sunbrella///p-Carboxyaniline///4-Carboxyaniline///Pabacyd///Pabafilm///Pabamine///Paranate///Amben///p-Carboxyphenylamine///Potaba///Romavit///Bacterial vitamin H1///Vitamin H'///Anticanitic vitamin///Benzoic acid, 4-amino-///1-Amino-4-carboxybenzene///Chromotrichia factor///RVPaba Lipstick///Papacidum///Rvpaba///Trichochromogenic factor///Anti-chromotrichia factor///Pabagel///Pabanol///Acidum paraminobenzoicum///Benzoic acid, p-amino-///ABEE///Kyselina p-aminobenzoova///para-aminobenzoate///Anticantic vitamin///Vitamin H1///p-Aminobenzoesaeure///4-Aminobenzoesaeure///4-Carboxyphenylamine///p-amino-Benzoic acid///Acido p-aminobenzoico///PAB///4-AMINO-BENZOIC ACID///gamma-Aminobenzoic acid///benzoic acid, 4-amino///Caswell No. 033B///Actipol///Aniline-4-carboxylic acid///gamma-Aminobenzoate///Trochromogenic factor///4-Amino benzoic acid///Acido p-aminobenzoico [Italian]///Aniline-4-carboxylate///CHEBI:30753///Kyselina p-aminobenzoova [Czech]///Antichromotrichia factor///P-AMINO-BENZOATE///UNII-TL2TJE8QTX///Aminobenzoic acid (USP)///.gamma.-Aminobenzoic acid///CHEMBL542///EPA Pesticide Chemical Code 233300///BRN 0471605///AI3-02436///AMINOBENZOIC ACID, PARA///CCRIS 6209///HSDB 6840///Vitamin-?Bx///ALYNCZNDIQEVRV-UHFFFAOYSA-N///NSC 7627///Vitamin-?H1///EINECS 205-753-0///SBB058665///NCGC00091051-01///Aminobenzoic acid [USP]///DSSTox_CID_4466///DSSTox_RID_77411///DSSTox_GSID_24466///C7H6KNO2///CAS-150-13-0///SMR000471833///p-carboxy aniline///4-aminobenzoicacid///Aminobenzoate Acid///4-aminobenzoic-acid///p-amino benzoic acid///PubChem13422///Spectrum_000036///RVPaba lipstick (TN)///TL2TJE8QTX///AC1L1AGH///Spectrum2_000123///Spectrum3_000294///Spectrum4_000142///Spectrum5_000778///ACMC-209d3t///bmse000066///bmse000887///bmse000916///Epitope ID:115017///AMINOBENZOIC-4 ACID///AC1Q51TY///SCHEMBL8249///H-4-ABZ-OH///Oprea1_221096///BSPBio_001828///KBioGR_000584///KBioSS_000396///ZINC920///KSC176C0R///MLS001066325///MLS001335919///MLS001335920///A9878_SIGMA///BIDD:ER0375///DivK1c_000783///SPBio_000166///PARA AMINO BENZOIC ACID///100536_ALDRICH///429767_ALDRICH///442401_SUPELCO///RARECHEM AL BO 0238///component of Presun (Salt/Mix)///SCHEMBL13232108///06940_FLUKA///CTK0H6108///HMDB01392///KBio1_000783///KBio2_000396///KBio2_002964///KBio2_005532///KBio3_001328///PABA; Vitamin Bx; Vitamin H1///NSC7627///NINDS_000783///OTAVA-BB 1509951///150-13-0 4-aminobenzoic acid///HMS2269E10///LABOTEST-BB LTBB000459///WT266///ACN-S002281///ACT09225///HY-B1008///NSC-7627///Tox21_111069///Tox21_201702///Tox21_300087///ANW-21255///BDBM50145829///LABOTEST-BB LT03328355///LS-873///MFCD00007894///STK397441///AKOS000118983///Tox21_111069_1///AM86626///AN-8338///AS00762///CS-4505///DB02362///MCULE-3535374816///RP20337///RP20341///TRA0043379///IDI1_000783///NCGC00091051-02///NCGC00091051-03///NCGC00091051-04///NCGC00253923-01///NCGC00259251-01///4CN-1246///AC-11504///AJ-07938///AK-41178///BC227499///KB-36496///NCI60_041683///OR033996///OR343012///AB1002526///DB-028695///Sodium Aminobenzoate (4-Aminobenzoic Acid)///ST2411106///TL8001088///TR-032893///A0269///FT-0617557///ST50632536///3297-EP2308861A1///3297-EP2308868A1///3297-EP2311809A1///6761-EP1441224A2///6761-EP2295402A2///C00568///D02456///Q-9193///48316-EP2281563A1///48316-EP2308874A1///48316-EP2311494A1///3B4-0133///I01-2046///Q-200432///T6060463///F2191-0259///4A5E7DD8-8A22-4642-86BF-05B778C0C78E///InChI=1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10///8014-65-1",null,3558,"CHEBI:30753///CHEBI:17836","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30753///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17836","An  aromatic amino-acid anion that is the conjugate base of 4-aminobenzoic acid.///An aminobenzoic acid in which the amino group is para to the carboxy group.","C7H7NO2","HMDB01392","http://www.hmdb.ca/metabolites/HMDB01392",null,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",null,"C00568","http://www.genome.jp/dbget-bin/www_bget?C00568",null,null,"P-AMINO-BENZOATE",137.047678464,"4-aminobenzoic acid","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",0,1,0,978,"http://pubchem.ncbi.nlm.nih.gov/compound/978","chebi///msmls///wikidata///metacyc///hmdb","4-aminobenzoic acid///p-aminobenzoic acid///150-13-0///PABA///para-aminobenzoic acid///Vitamin BX///Hachemina///Paraminol///Sunbrella///p-Carboxyaniline///4-Carboxyaniline///Pabacyd///Pabafilm///Pabamine///Paranate///Amben///p-Carboxyphenylamine///Potaba///Romavit///Bacterial vitamin H1///Vitamin H'///Anticanitic vitamin///Benzoic acid, 4-amino-///1-Amino-4-carboxybenzene///Chromotrichia factor///RVPaba Lipstick///Papacidum///Rvpaba///Trichochromogenic factor///Anti-chromotrichia factor///Pabagel///Pabanol///Acidum paraminobenzoicum///Benzoic acid, p-amino-///ABEE///Kyselina p-aminobenzoova///para-aminobenzoate///Anticantic vitamin///Vitamin H1///p-Aminobenzoesaeure///4-Aminobenzoesaeure///4-Carboxyphenylamine///p-amino-Benzoic acid///Acido p-aminobenzoico///PAB///4-AMINO-BENZOIC ACID///gamma-Aminobenzoic acid///benzoic acid, 4-amino///Caswell No. 033B///Actipol///Aniline-4-carboxylic acid///gamma-Aminobenzoate///Trochromogenic factor///4-Amino benzoic acid///Acido p-aminobenzoico [Italian]///Aniline-4-carboxylate///CHEBI:30753///Kyselina p-aminobenzoova [Czech]///Antichromotrichia factor///P-AMINO-BENZOATE///UNII-TL2TJE8QTX///Aminobenzoic acid (USP)///.gamma.-Aminobenzoic acid///CHEMBL542///EPA Pesticide Chemical Code 233300///BRN 0471605///AI3-02436///AMINOBENZOIC ACID, PARA///CCRIS 6209///HSDB 6840///Vitamin-?Bx///ALYNCZNDIQEVRV-UHFFFAOYSA-N///NSC 7627///Vitamin-?H1///EINECS 205-753-0///SBB058665///NCGC00091051-01///Aminobenzoic acid [USP]///DSSTox_CID_4466///DSSTox_RID_77411///DSSTox_GSID_24466///C7H6KNO2///CAS-150-13-0///SMR000471833///p-carboxy aniline///4-aminobenzoicacid///Aminobenzoate Acid///4-aminobenzoic-acid///p-amino benzoic acid///PubChem13422///Spectrum_000036///RVPaba lipstick (TN)///TL2TJE8QTX///AC1L1AGH///Spectrum2_000123///Spectrum3_000294///Spectrum4_000142///Spectrum5_000778///ACMC-209d3t///bmse000066///bmse000887///bmse000916///Epitope ID:115017///AMINOBENZOIC-4 ACID///AC1Q51TY///SCHEMBL8249///H-4-ABZ-OH///Oprea1_221096///BSPBio_001828///KBioGR_000584///KBioSS_000396///ZINC920///KSC176C0R///MLS001066325///MLS001335919///MLS001335920///A9878_SIGMA///BIDD:ER0375///DivK1c_000783///SPBio_000166///PARA AMINO BENZOIC ACID///100536_ALDRICH///429767_ALDRICH///442401_SUPELCO///RARECHEM AL BO 0238///component of Presun (Salt/Mix)///SCHEMBL13232108///06940_FLUKA///CTK0H6108///HMDB01392///KBio1_000783///KBio2_000396///KBio2_002964///KBio2_005532///KBio3_001328///PABA; Vitamin Bx; Vitamin H1///NSC7627///NINDS_000783///OTAVA-BB 1509951///150-13-0 4-aminobenzoic acid///HMS2269E10///LABOTEST-BB LTBB000459///WT266///ACN-S002281///ACT09225///HY-B1008///NSC-7627///Tox21_111069///Tox21_201702///Tox21_300087///ANW-21255///BDBM50145829///LABOTEST-BB LT03328355///LS-873///MFCD00007894///STK397441///AKOS000118983///Tox21_111069_1///AM86626///AN-8338///AS00762///CS-4505///DB02362///MCULE-3535374816///RP20337///RP20341///TRA0043379///IDI1_000783///NCGC00091051-02///NCGC00091051-03///NCGC00091051-04///NCGC00253923-01///NCGC00259251-01///4CN-1246///AC-11504///AJ-07938///AK-41178///BC227499///KB-36496///NCI60_041683///OR033996///OR343012///AB1002526///DB-028695///Sodium Aminobenzoate (4-Aminobenzoic Acid)///ST2411106///TL8001088///TR-032893///A0269///FT-0617557///ST50632536///3297-EP2308861A1///3297-EP2308868A1///3297-EP2311809A1///6761-EP1441224A2///6761-EP2295402A2///C00568///D02456///Q-9193///48316-EP2281563A1///48316-EP2308874A1///48316-EP2311494A1///3B4-0133///I01-2046///Q-200432///T6060463///F2191-0259///4A5E7DD8-8A22-4642-86BF-05B778C0C78E///InChI=1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10///8014-65-1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.0491011,567198.125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93524169921875, 3877.554931640625), (56.943134307861328, 2798.433349609375), (56.965656280517578, 3035.791015625), (66.086524963378906, 1419.522216796875), (72.937835693359375, 12299.482421875), (73.361320495605469, 1647.7010498046875), (74.953666687011719, 2198.989990234375), (84.960411071777344, 103442.8203125), (88.932540893554688, 3323.323974609375), (90.94305419921875, 2244.91845703125), (90.948333740234375, 41233.5390625), (91.054908752441406, 4090.5126953125), (91.948600769042969, 7848.994140625), (94.066413879394531, 1652.174072265625), (94.460556030273438, 1547.236083984375), (95.049636840820312, 10859.4248046875), (95.086174011230469, 1955.317138671875), (95.849220275878906, 1806.6112060546875), (102.97067260742188, 19787.61328125), (108.95873260498047, 11842.1826171875), (109.95941925048828, 2374.42724609375), (110.06037902832031, 8440.197265625), (110.81709289550781, 1684.3748779296875), (116.97256469726562, 3188.574462890625), (118.94317626953125, 8668.1591796875), (120.02436065673828, 2007.0947265625), (120.04470825195312, 28647.59375), (120.98078155517578, 6200.78369140625), (121.0286865234375, 132612.96875), (122.03226470947266, 3365.401611328125), (136.95339965820312, 11392.31640625), (137.059814453125, 2719.561279296875), (137.10740661621094, 1854.8741455078125), (138.03416442871094, 14208.0302734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WGNUNYPERJMVRM-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00626969568801,"WGNUNYPERJMVRM-UHFFFAOYSA-N",133793,"CHEBI:86390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86390","A monocarboxylic acid that is acetic acid substituted by a (pyridin-3-yl) group. It is a metabolite of nicotine and other tobacco alkaloids.","C7H7NO2","HMDB01538","http://www.hmdb.ca/metabolites/HMDB01538",null,"InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",{"$nulls":5},"3-PYRIDYLACETIC-ACID",137.047678464,"3-pyridineacetic acid","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",0,1,0,108,"http://pubchem.ncbi.nlm.nih.gov/compound/108","chebi///metacyc///hmdb","3-pyridineacetic acid///3-pyridylacetic acid///501-81-5///2-(pyridin-3-yl)acetic acid///piridil///coletin///lessterol///lioxone///minedil///toneon///Piristerol///2-(3-pyridyl)acetic acid///pyridin-3-ylacetic acid///pyridine-3-acetic acid///2-pyridin-3-ylacetic acid///homonicotinic acid///3-Pyridylaceticacid///alpha-(3-Pyridyl)acetic acid///Pyridin-3-ylacetate///3-pyridylacetate///3-pyridyl acetic acid///3-Carboxymethylpyridine///a-(3-Pyridyl)acetate///2-(3-Pyridyl)acetate///NSC70769///alpha-(3-Pyridyl)acetate///2-(Pyridin-3-yl)acetate///a-(3-Pyridyl)acetic acid///(pyridin-3-yl)acetic acid///CHEBI:86390///3-Pyridineacetic acid HCl///WGNUNYPERJMVRM-UHFFFAOYSA-N///NSC 70769///NSC-70769///SBB005848///3-Pyridylaceticacidhydrochloride///13445-43-7///3-PYRIDINEACETIC ACID,SODIUM SALT (1:1)///3-Pyridinylacetic acid///3-pyridine-acetic acid///3-Pyridine acetic acid///ACMC-1ATTG///AC1Q5VJZ///(3-pyridinyl)acetic acid///pyridin-3-yl-acetic acid///3-(Carboxymethyl)pyridine///3-Pyridinylacetic acid #///AC1L18HX///AC1Q74ZD///NCIStruc1_001832",null,133793,"CHEBI:86390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86390","A monocarboxylic acid that is acetic acid substituted by a (pyridin-3-yl) group. It is a metabolite of nicotine and other tobacco alkaloids.","C7H7NO2","HMDB01538","http://www.hmdb.ca/metabolites/HMDB01538",null,"InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",{"$nulls":5},"3-PYRIDYLACETIC-ACID",137.047678464,"3-pyridineacetic acid","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",0,1,0,108,"http://pubchem.ncbi.nlm.nih.gov/compound/108","chebi///metacyc///hmdb","3-pyridineacetic acid///3-pyridylacetic acid///501-81-5///2-(pyridin-3-yl)acetic acid///piridil///coletin///lessterol///lioxone///minedil///toneon///Piristerol///2-(3-pyridyl)acetic acid///pyridin-3-ylacetic acid///pyridine-3-acetic acid///2-pyridin-3-ylacetic acid///homonicotinic acid///3-Pyridylaceticacid///alpha-(3-Pyridyl)acetic acid///Pyridin-3-ylacetate///3-pyridylacetate///3-pyridyl acetic acid///3-Carboxymethylpyridine///a-(3-Pyridyl)acetate///2-(3-Pyridyl)acetate///NSC70769///alpha-(3-Pyridyl)acetate///2-(Pyridin-3-yl)acetate///a-(3-Pyridyl)acetic acid///(pyridin-3-yl)acetic acid///CHEBI:86390///3-Pyridineacetic acid HCl///WGNUNYPERJMVRM-UHFFFAOYSA-N///NSC 70769///NSC-70769///SBB005848///3-Pyridylaceticacidhydrochloride///13445-43-7///3-PYRIDINEACETIC ACID,SODIUM SALT (1:1)///3-Pyridinylacetic acid///3-pyridine-acetic acid///3-Pyridine acetic acid///ACMC-1ATTG///AC1Q5VJZ///(3-pyridinyl)acetic acid///pyridin-3-yl-acetic acid///3-(Carboxymethyl)pyridine///3-Pyridinylacetic acid #///AC1L18HX///AC1Q74ZD///NCIStruc1_001832",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.0491011,567198.125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93524169921875, 3877.554931640625), (56.943134307861328, 2798.433349609375), (56.965656280517578, 3035.791015625), (66.086524963378906, 1419.522216796875), (72.937835693359375, 12299.482421875), (73.361320495605469, 1647.7010498046875), (74.953666687011719, 2198.989990234375), (84.960411071777344, 103442.8203125), (88.932540893554688, 3323.323974609375), (90.94305419921875, 2244.91845703125), (90.948333740234375, 41233.5390625), (91.054908752441406, 4090.5126953125), (91.948600769042969, 7848.994140625), (94.066413879394531, 1652.174072265625), (94.460556030273438, 1547.236083984375), (95.049636840820312, 10859.4248046875), (95.086174011230469, 1955.317138671875), (95.849220275878906, 1806.6112060546875), (102.97067260742188, 19787.61328125), (108.95873260498047, 11842.1826171875), (109.95941925048828, 2374.42724609375), (110.06037902832031, 8440.197265625), (110.81709289550781, 1684.3748779296875), (116.97256469726562, 3188.574462890625), (118.94317626953125, 8668.1591796875), (120.02436065673828, 2007.0947265625), (120.04470825195312, 28647.59375), (120.98078155517578, 6200.78369140625), (121.0286865234375, 132612.96875), (122.03226470947266, 3365.401611328125), (136.95339965820312, 11392.31640625), (137.059814453125, 2719.561279296875), (137.10740661621094, 1854.8741455078125), (138.03416442871094, 14208.0302734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SKZKKFZAGNVIMN-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0143968881163,"SKZKKFZAGNVIMN-UHFFFAOYSA-N",114151,"CHEBI:32114","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32114","The simplest member of the class of salicylamides derived from salicylic acid.","C7H7NO2","HMDB15687","http://www.hmdb.ca/metabolites/HMDB15687",null,"InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",null,"D01811","http://www.genome.jp/dbget-bin/www_bget?D01811",null,null,"SALICYLAMIDE",137.047678464,"salicylamide","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",0,1,0,5147,"http://pubchem.ncbi.nlm.nih.gov/compound/5147","chebi///msmls///wikidata///metacyc///hmdb","salicylamide///2-Hydroxybenzamide///65-45-2///o-Hydroxybenzamide///Benzamide, 2-hydroxy-///Salicylic acid amide///2-Carbamoylphenol///2-Carboxamidophenol///Algiamida///Amidosal///Dolomide///Dropsprin///Eggosalil///Flarpirina///Morsarinas///Panithal///Raspberin///Salamide///Saliamid///Saliamin///Salizell///Serramida///Algamon///Allevin///Anamid///Andasol///Novecyl///Oramid///Salamid///Salicim///Salipur///Salrin///Salymid///Acket///Afko-Sal///Amid-Sal///Benzamide, o-hydroxy-///Salicilamida///Salicilamide///Salicylamidum///Salizell (VAN)///Benesal (VAN)///OHB///Salicilamide [DCIT]///Salicilamide [Italian]///Amid kyseliny salicylove///NSC 3115///UNII-EM8BM710ZC///Salicylamidum [INN-Latin]///H.P. 34",null,114151,"CHEBI:32114","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32114","The simplest member of the class of salicylamides derived from salicylic acid.","C7H7NO2","HMDB15687","http://www.hmdb.ca/metabolites/HMDB15687",null,"InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",null,"D01811","http://www.genome.jp/dbget-bin/www_bget?D01811",null,null,"SALICYLAMIDE",137.047678464,"salicylamide","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",0,1,0,5147,"http://pubchem.ncbi.nlm.nih.gov/compound/5147","chebi///msmls///wikidata///metacyc///hmdb","salicylamide///2-Hydroxybenzamide///65-45-2///o-Hydroxybenzamide///Benzamide, 2-hydroxy-///Salicylic acid amide///2-Carbamoylphenol///2-Carboxamidophenol///Algiamida///Amidosal///Dolomide///Dropsprin///Eggosalil///Flarpirina///Morsarinas///Panithal///Raspberin///Salamide///Saliamid///Saliamin///Salizell///Serramida///Algamon///Allevin///Anamid///Andasol///Novecyl///Oramid///Salamid///Salicim///Salipur///Salrin///Salymid///Acket///Afko-Sal///Amid-Sal///Benzamide, o-hydroxy-///Salicilamida///Salicilamide///Salicylamidum///Salizell (VAN)///Benesal (VAN)///OHB///Salicilamide [DCIT]///Salicilamide [Italian]///Amid kyseliny salicylove///NSC 3115///UNII-EM8BM710ZC///Salicylamidum [INN-Latin]///H.P. 34",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.0491011,567198.125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93524169921875, 3877.554931640625), (56.943134307861328, 2798.433349609375), (56.965656280517578, 3035.791015625), (66.086524963378906, 1419.522216796875), (72.937835693359375, 12299.482421875), (73.361320495605469, 1647.7010498046875), (74.953666687011719, 2198.989990234375), (84.960411071777344, 103442.8203125), (88.932540893554688, 3323.323974609375), (90.94305419921875, 2244.91845703125), (90.948333740234375, 41233.5390625), (91.054908752441406, 4090.5126953125), (91.948600769042969, 7848.994140625), (94.066413879394531, 1652.174072265625), (94.460556030273438, 1547.236083984375), (95.049636840820312, 10859.4248046875), (95.086174011230469, 1955.317138671875), (95.849220275878906, 1806.6112060546875), (102.97067260742188, 19787.61328125), (108.95873260498047, 11842.1826171875), (109.95941925048828, 2374.42724609375), (110.06037902832031, 8440.197265625), (110.81709289550781, 1684.3748779296875), (116.97256469726562, 3188.574462890625), (118.94317626953125, 8668.1591796875), (120.02436065673828, 2007.0947265625), (120.04470825195312, 28647.59375), (120.98078155517578, 6200.78369140625), (121.0286865234375, 132612.96875), (122.03226470947266, 3365.401611328125), (136.95339965820312, 11392.31640625), (137.059814453125, 2719.561279296875), (137.10740661621094, 1854.8741455078125), (138.03416442871094, 14208.0302734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZPTVNYMJQHSSEA-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000986114220552,"ZPTVNYMJQHSSEA-UHFFFAOYSA-N",155910,"CHEBI:35227","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35227","A mononitrotoluene that consists of toluene bearing a nitro substituent at the 4-position.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",null,"C14394","http://www.genome.jp/dbget-bin/www_bget?C14394",null,null,"CPD-701",137.047678464,"4-NITROTOLUENE","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",0,1,0,7473,"http://pubchem.ncbi.nlm.nih.gov/compound/7473","chebi///wikidata///metacyc","4-NITROTOLUENE///1-Methyl-4-nitrobenzene///p-Nitrotoluene///99-99-0///4-Methylnitrobenzene///4-Nitrotoluol///Benzene, 1-methyl-4-nitro-///Toluene, p-nitro-///p-Methylnitrobenzene///para-Nitrotoluol///Nitrotoluene, p-///Nitrotoluene, p-isomer///NCI-C60537///Nitrotoluenos [Spanish]///NSC 9579///1-methyl-4-nitro-benzene///CCRIS 2313///CHEMBL155320///CHEBI:35227///HSDB 1158///ZPTVNYMJQHSSEA-UHFFFAOYSA-N///NCI 9579///EINECS 202-808-0///AI3-15394///DSSTox_CID_3792///DSSTox_RID_77192///DSSTox_GSID_23792///CAS-99-99-0///Nitrotoluenos///para-nitrotoluene///p-nitrophenylmethane///ACMC-209sep///AC1L1OUA///AC1Q5ASD///UNII-E88IMG14EX///WLN: WNR D1///E88IMG14EX///SCHEMBL73252///N27322_ALDRICH///MLS001055386///BIDD:ER0243///LS-5///SCHEMBL7147554///p-Nitrotoluene, liquid or solid///SCHEMBL14468668///CTK3J2825///NSC9579///2-METHYL-5-NITRO BENZENE///HMS3039N17///LABOTEST-BB LTBB002342",null,155910,"CHEBI:35227","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35227","A mononitrotoluene that consists of toluene bearing a nitro substituent at the 4-position.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",null,"C14394","http://www.genome.jp/dbget-bin/www_bget?C14394",null,null,"CPD-701",137.047678464,"4-NITROTOLUENE","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",0,1,0,7473,"http://pubchem.ncbi.nlm.nih.gov/compound/7473","chebi///wikidata///metacyc","4-NITROTOLUENE///1-Methyl-4-nitrobenzene///p-Nitrotoluene///99-99-0///4-Methylnitrobenzene///4-Nitrotoluol///Benzene, 1-methyl-4-nitro-///Toluene, p-nitro-///p-Methylnitrobenzene///para-Nitrotoluol///Nitrotoluene, p-///Nitrotoluene, p-isomer///NCI-C60537///Nitrotoluenos [Spanish]///NSC 9579///1-methyl-4-nitro-benzene///CCRIS 2313///CHEMBL155320///CHEBI:35227///HSDB 1158///ZPTVNYMJQHSSEA-UHFFFAOYSA-N///NCI 9579///EINECS 202-808-0///AI3-15394///DSSTox_CID_3792///DSSTox_RID_77192///DSSTox_GSID_23792///CAS-99-99-0///Nitrotoluenos///para-nitrotoluene///p-nitrophenylmethane///ACMC-209sep///AC1L1OUA///AC1Q5ASD///UNII-E88IMG14EX///WLN: WNR D1///E88IMG14EX///SCHEMBL73252///N27322_ALDRICH///MLS001055386///BIDD:ER0243///LS-5///SCHEMBL7147554///p-Nitrotoluene, liquid or solid///SCHEMBL14468668///CTK3J2825///NSC9579///2-METHYL-5-NITRO BENZENE///HMS3039N17///LABOTEST-BB LTBB002342",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.0491011,567198.125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93524169921875, 3877.554931640625), (56.943134307861328, 2798.433349609375), (56.965656280517578, 3035.791015625), (66.086524963378906, 1419.522216796875), (72.937835693359375, 12299.482421875), (73.361320495605469, 1647.7010498046875), (74.953666687011719, 2198.989990234375), (84.960411071777344, 103442.8203125), (88.932540893554688, 3323.323974609375), (90.94305419921875, 2244.91845703125), (90.948333740234375, 41233.5390625), (91.054908752441406, 4090.5126953125), (91.948600769042969, 7848.994140625), (94.066413879394531, 1652.174072265625), (94.460556030273438, 1547.236083984375), (95.049636840820312, 10859.4248046875), (95.086174011230469, 1955.317138671875), (95.849220275878906, 1806.6112060546875), (102.97067260742188, 19787.61328125), (108.95873260498047, 11842.1826171875), (109.95941925048828, 2374.42724609375), (110.06037902832031, 8440.197265625), (110.81709289550781, 1684.3748779296875), (116.97256469726562, 3188.574462890625), (118.94317626953125, 8668.1591796875), (120.02436065673828, 2007.0947265625), (120.04470825195312, 28647.59375), (120.98078155517578, 6200.78369140625), (121.0286865234375, 132612.96875), (122.03226470947266, 3365.401611328125), (136.95339965820312, 11392.31640625), (137.059814453125, 2719.561279296875), (137.10740661621094, 1854.8741455078125), (138.03416442871094, 14208.0302734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GTFWIYJIEXNAOL-PWNYCUMCSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.035571020087,"GTFWIYJIEXNAOL-PWNYCUMCSA-N",37923,"CHEBI:57264","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57264","Zwitterionic form of 4-fluoro-L-threonine.","C4H8FNO3",{"$nulls":3},"InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3-/m1/s1","GTFWIYJIEXNAOL-PWNYCUMCSA-N",{"$nulls":6},137.048821336,"ZINC13352121","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)","GTFWIYJIEXNAOL-UHFFFAOYSA-N","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3-/m1/s1","GTFWIYJIEXNAOL-PWNYCUMCSA-N",0,1,0,92446663,"http://pubchem.ncbi.nlm.nih.gov/compound/92446663","chebi","ZINC13352121",null,37923,"CHEBI:57264","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57264","Zwitterionic form of 4-fluoro-L-threonine.","C4H8FNO3",{"$nulls":3},"InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3-/m1/s1","GTFWIYJIEXNAOL-PWNYCUMCSA-N",{"$nulls":6},137.048821336,"ZINC13352121","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)","GTFWIYJIEXNAOL-UHFFFAOYSA-N","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3-/m1/s1","GTFWIYJIEXNAOL-PWNYCUMCSA-N",0,1,0,92446663,"http://pubchem.ncbi.nlm.nih.gov/compound/92446663","chebi","ZINC13352121",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.0491011,567198.125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93524169921875, 3877.554931640625), (56.943134307861328, 2798.433349609375), (56.965656280517578, 3035.791015625), (66.086524963378906, 1419.522216796875), (72.937835693359375, 12299.482421875), (73.361320495605469, 1647.7010498046875), (74.953666687011719, 2198.989990234375), (84.960411071777344, 103442.8203125), (88.932540893554688, 3323.323974609375), (90.94305419921875, 2244.91845703125), (90.948333740234375, 41233.5390625), (91.054908752441406, 4090.5126953125), (91.948600769042969, 7848.994140625), (94.066413879394531, 1652.174072265625), (94.460556030273438, 1547.236083984375), (95.049636840820312, 10859.4248046875), (95.086174011230469, 1955.317138671875), (95.849220275878906, 1806.6112060546875), (102.97067260742188, 19787.61328125), (108.95873260498047, 11842.1826171875), (109.95941925048828, 2374.42724609375), (110.06037902832031, 8440.197265625), (110.81709289550781, 1684.3748779296875), (116.97256469726562, 3188.574462890625), (118.94317626953125, 8668.1591796875), (120.02436065673828, 2007.0947265625), (120.04470825195312, 28647.59375), (120.98078155517578, 6200.78369140625), (121.0286865234375, 132612.96875), (122.03226470947266, 3365.401611328125), (136.95339965820312, 11392.31640625), (137.059814453125, 2719.561279296875), (137.10740661621094, 1854.8741455078125), (138.03416442871094, 14208.0302734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GTFWIYJIEXNAOL-GBXIJSLDSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.035571020087,"GTFWIYJIEXNAOL-GBXIJSLDSA-N",37932,"CHEBI:11986","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:11986",null,"C4H8FNO3",{"$nulls":3},"InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1","GTFWIYJIEXNAOL-GBXIJSLDSA-N",null,"C15533","http://www.genome.jp/dbget-bin/www_bget?C15533",null,null,"CPD-12710",137.048821336,"4-Fluorothreonine","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)","GTFWIYJIEXNAOL-UHFFFAOYSA-N","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1","GTFWIYJIEXNAOL-GBXIJSLDSA-N",0,1,0,128057,"http://pubchem.ncbi.nlm.nih.gov/compound/128057","chebi///metacyc","4-Fluorothreonine///4-fluoro-L-threonine///(2S,3S)-2-amino-4-fluoro-3-hydroxybutanoic acid///102130-93-8///Threonine, 4-fluoro-///L-Threonine, 4-fluoro-///89426-34-6///BRN 4372061///(2S,3S)-2-amino-4-fluoro-3-hydroxybutanoicacid///AC1L2T3T///C4H8FNO3///(2S,3S)-4-fluorothreonine///SCHEMBL4862149///CHEBI:11986///CTK3E8016///GTFWIYJIEXNAOL-GBXIJSLDSA-N///ZINC5131963///7595AC///AKOS006279840///AKOS015854039///AK251421///AM003886///DB-058766///LS-153754///TR-000558///BB 0261790///FT-0682445///C15533///I14-14593",null,37932,"CHEBI:11986","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:11986",null,"C4H8FNO3",{"$nulls":3},"InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1","GTFWIYJIEXNAOL-GBXIJSLDSA-N",null,"C15533","http://www.genome.jp/dbget-bin/www_bget?C15533",null,null,"CPD-12710",137.048821336,"4-Fluorothreonine","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)","GTFWIYJIEXNAOL-UHFFFAOYSA-N","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1","GTFWIYJIEXNAOL-GBXIJSLDSA-N",0,1,0,128057,"http://pubchem.ncbi.nlm.nih.gov/compound/128057","chebi///metacyc","4-Fluorothreonine///4-fluoro-L-threonine///(2S,3S)-2-amino-4-fluoro-3-hydroxybutanoic acid///102130-93-8///Threonine, 4-fluoro-///L-Threonine, 4-fluoro-///89426-34-6///BRN 4372061///(2S,3S)-2-amino-4-fluoro-3-hydroxybutanoicacid///AC1L2T3T///C4H8FNO3///(2S,3S)-4-fluorothreonine///SCHEMBL4862149///CHEBI:11986///CTK3E8016///GTFWIYJIEXNAOL-GBXIJSLDSA-N///ZINC5131963///7595AC///AKOS006279840///AKOS015854039///AK251421///AM003886///DB-058766///LS-153754///TR-000558///BB 0261790///FT-0682445///C15533///I14-14593",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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A colourless, high-boiling (285C) liquid that is miscible with both water and hydrocarbons, it is used as an industrial solvent, particularly for the purification of hydrocarbon mixtures by liquid-vapour extraction.","C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",{"$nulls":5},"CPD-3747",120.024500496,"SULFOLANE","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",0,1,0,31347,"http://pubchem.ncbi.nlm.nih.gov/compound/31347","chebi///wikidata///metacyc","SULFOLANE///Tetramethylene sulfone///126-33-0///Tetrahydrothiophene 1,1-dioxide///Sulpholane///Sulfolan///Sulphoxaline///1,1-Dioxothiolan///Dioxothiolan///Sulfalone///Thiophan sulfone///Bondelane A///Bondolane A///Thiophane dioxide///Thiacyclopentane dioxide///Cyclotetramethylene sulfone///Tetrahydrothiophene dioxide///Thiolane-1,1-dioxide///Dihydrobutadiene sulfone///Thiophene, tetrahydro-, 1,1-dioxide///Cyclic tetramethylene sulfone///1,1-Dioxidetetrahydrothiophene///thiolane 1,1-dioxide///1,1-Dioxidetetrahydrothiofuran///Dihydrobutadiene sulphone///Tetrahydrothiophene 1-dioxide///Thiocyclopentane-1,1-dioxide///2,3,4,5-Tetrahydrothiophene-1,1-dioxide///NSC 46443///1??-thiolane-1,1-dione///UNII-Y5L06AH4G5///C4H8O2S///Tetrahydrothiofen-1,1-dioxid///CCRIS 2310///HSDB 122///CHEBI:74794///HXJUTPCZVOIRIF-UHFFFAOYSA-N///EINECS 204-783-1///SBB057389///thiolane-1,1-dione///Tetrahydrothiofen-1,1-dioxid [Czech]///TETRAHYDROTHIOPHENE-1,1-DIOXIDE///BRN 0107765///AI3-09541///sulpholan///tetramethylenesulfone///tetramethylenesulphone///tetramethylene-sulfone///tetramethylene sulphone///Thiophane 1,1-dioxide///ACMC-1CMZQ///AC1Q6YTQ///WLN: T5SWTJ///DSSTox_CID_7037///AC1L1LG5///AC1Q1I4D///DSSTox_RID_78286///DSSTox_GSID_27037///SCHEMBL14301///1|E?-thiolane-1,1-dione///T22209_ALDRICH///KSC490Q3R///Tetrahydothiophene-1,1-dioxide///tetrahydrothiophen-1,1-dioxide///Y5L06AH4G5///1,1-Dioxide tetrahydrothiofuran///Jsp001679///CHEMBL3186899///(CH2)4SO2///88965_FLUKA///CTK3J0838///tetra-hydrothiophene-1,1-dioxide///tetrahydro-thiophene-1,1-dioxide///Tetrahydrothiophene, 1,1-dioxide///BB_SC-6657///EBD38266///NSC46443///ZINC3860777///Thiophene, 1,1-dioxide-tetrahydro-///Thiophene,tetrahydro-, 1,1-dioxide///Tox21_200628///ANW-18925///MFCD00005484///NSC-46443///STL268898///ZINC03860777///1-oxo-1|E4-thiolan-1-ium-1-olate///AKOS002676003///AKOS015955444///MCULE-3506686856///NE10398///RP19381///TRA0036185///2,4,5-Tetrahydrothiophene-1,1-dioxide///NCGC00248771-01///NCGC00258182-01///AN-22976///BC200816///CAS-126-33-0///HE027259///HE304522///KB-60651///R591///SC-46369///AB1003528///DB-038059///LS-153187///TR-003859///FT-0689267///ST50998869///EN300-18394///7668-EP2269986A1///7668-EP2269993A1///7668-EP2270002A1///7668-EP2270113A1///7668-EP2272832A1///7668-EP2272849A1///7668-EP2272935A1///7668-EP2275407A1///7668-EP2275414A1///7668-EP2289897A1///7668-EP2292596A2///7668-EP2292597A1///7668-EP2295399A2///7668-EP2298763A1///7668-EP2298772A1///7668-EP2301924A1///7668-EP2305651A1///7668-EP2305667A2///7668-EP2305685A1///7668-EP2305686A1///7668-EP2308838A1///7668-EP2308839A1///7668-EP2308854A1///7668-EP2308867A2///7668-EP2308870A2///7668-EP2309584A1///7668-EP2371797A1///7668-EP2371798A1///7668-EP2371800A1///7668-EP2371804A1///7668-EP2377842A1///7668-EP2380568A1///12641-EP2295402A2///12641-EP2308840A1///12641-EP2316831A1///25535-EP2277868A1///25535-EP2277869A1///25535-EP2277870A1///25535-EP2292608A1///25535-EP2298769A1///25535-EP2308857A1///25535-EP2308878A2///25535-EP2314580A1///25827-EP2272517A1///25827-EP2298746A1///25827-EP2305250A1///25827-EP2305682A1///25827-EP2308879A1///25827-EP2315303A1///5-17-01-00039 (Beilstein Handbook Reference)///3B4-1248///I09-1620///W-108395///F1294-0027///Tetrahydrothiophene 1,1-dioxide; Tetramethylene sulfone///Tetramethylene sulfone; Tetrahydrothiophene 1,1-dioxide///InChI=1/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H///208252-54-4",null,45561,"CHEBI:74794","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74794","A member of the class of tetrahydrothiophenes that is tetrahydrothiophene in which the sulfur has been oxidised to give the corresponding sulfone. A colourless, high-boiling (285C) liquid that is miscible with both water and hydrocarbons, it is used as an industrial solvent, particularly for the purification of hydrocarbon mixtures by liquid-vapour extraction.","C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",{"$nulls":5},"CPD-3747",120.024500496,"SULFOLANE","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",0,1,0,31347,"http://pubchem.ncbi.nlm.nih.gov/compound/31347","chebi///wikidata///metacyc","SULFOLANE///Tetramethylene sulfone///126-33-0///Tetrahydrothiophene 1,1-dioxide///Sulpholane///Sulfolan///Sulphoxaline///1,1-Dioxothiolan///Dioxothiolan///Sulfalone///Thiophan sulfone///Bondelane A///Bondolane A///Thiophane dioxide///Thiacyclopentane dioxide///Cyclotetramethylene sulfone///Tetrahydrothiophene dioxide///Thiolane-1,1-dioxide///Dihydrobutadiene sulfone///Thiophene, tetrahydro-, 1,1-dioxide///Cyclic tetramethylene sulfone///1,1-Dioxidetetrahydrothiophene///thiolane 1,1-dioxide///1,1-Dioxidetetrahydrothiofuran///Dihydrobutadiene sulphone///Tetrahydrothiophene 1-dioxide///Thiocyclopentane-1,1-dioxide///2,3,4,5-Tetrahydrothiophene-1,1-dioxide///NSC 46443///1??-thiolane-1,1-dione///UNII-Y5L06AH4G5///C4H8O2S///Tetrahydrothiofen-1,1-dioxid///CCRIS 2310///HSDB 122///CHEBI:74794///HXJUTPCZVOIRIF-UHFFFAOYSA-N///EINECS 204-783-1///SBB057389///thiolane-1,1-dione///Tetrahydrothiofen-1,1-dioxid [Czech]///TETRAHYDROTHIOPHENE-1,1-DIOXIDE///BRN 0107765///AI3-09541///sulpholan///tetramethylenesulfone///tetramethylenesulphone///tetramethylene-sulfone///tetramethylene sulphone///Thiophane 1,1-dioxide///ACMC-1CMZQ///AC1Q6YTQ///WLN: T5SWTJ///DSSTox_CID_7037///AC1L1LG5///AC1Q1I4D///DSSTox_RID_78286///DSSTox_GSID_27037///SCHEMBL14301///1|E?-thiolane-1,1-dione///T22209_ALDRICH///KSC490Q3R///Tetrahydothiophene-1,1-dioxide///tetrahydrothiophen-1,1-dioxide///Y5L06AH4G5///1,1-Dioxide tetrahydrothiofuran///Jsp001679///CHEMBL3186899///(CH2)4SO2///88965_FLUKA///CTK3J0838///tetra-hydrothiophene-1,1-dioxide///tetrahydro-thiophene-1,1-dioxide///Tetrahydrothiophene, 1,1-dioxide///BB_SC-6657///EBD38266///NSC46443///ZINC3860777///Thiophene, 1,1-dioxide-tetrahydro-///Thiophene,tetrahydro-, 1,1-dioxide///Tox21_200628///ANW-18925///MFCD00005484///NSC-46443///STL268898///ZINC03860777///1-oxo-1|E4-thiolan-1-ium-1-olate///AKOS002676003///AKOS015955444///MCULE-3506686856///NE10398///RP19381///TRA0036185///2,4,5-Tetrahydrothiophene-1,1-dioxide///NCGC00248771-01///NCGC00258182-01///AN-22976///BC200816///CAS-126-33-0///HE027259///HE304522///KB-60651///R591///SC-46369///AB1003528///DB-038059///LS-153187///TR-003859///FT-0689267///ST50998869///EN300-18394///7668-EP2269986A1///7668-EP2269993A1///7668-EP2270002A1///7668-EP2270113A1///7668-EP2272832A1///7668-EP2272849A1///7668-EP2272935A1///7668-EP2275407A1///7668-EP2275414A1///7668-EP2289897A1///7668-EP2292596A2///7668-EP2292597A1///7668-EP2295399A2///7668-EP2298763A1///7668-EP2298772A1///7668-EP2301924A1///7668-EP2305651A1///7668-EP2305667A2///7668-EP2305685A1///7668-EP2305686A1///7668-EP2308838A1///7668-EP2308839A1///7668-EP2308854A1///7668-EP2308867A2///7668-EP2308870A2///7668-EP2309584A1///7668-EP2371797A1///7668-EP2371798A1///7668-EP2371800A1///7668-EP2371804A1///7668-EP2377842A1///7668-EP2380568A1///12641-EP2295402A2///12641-EP2308840A1///12641-EP2316831A1///25535-EP2277868A1///25535-EP2277869A1///25535-EP2277870A1///25535-EP2292608A1///25535-EP2298769A1///25535-EP2308857A1///25535-EP2308878A2///25535-EP2314580A1///25827-EP2272517A1///25827-EP2298746A1///25827-EP2305250A1///25827-EP2305682A1///25827-EP2308879A1///25827-EP2315303A1///5-17-01-00039 (Beilstein Handbook Reference)///3B4-1248///I09-1620///W-108395///F1294-0027///Tetrahydrothiophene 1,1-dioxide; Tetramethylene sulfone///Tetramethylene sulfone; Tetrahydrothiophene 1,1-dioxide///InChI=1/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H///208252-54-4",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.0491011,567198.125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93524169921875, 3877.554931640625), (56.943134307861328, 2798.433349609375), (56.965656280517578, 3035.791015625), (66.086524963378906, 1419.522216796875), (72.937835693359375, 12299.482421875), (73.361320495605469, 1647.7010498046875), (74.953666687011719, 2198.989990234375), (84.960411071777344, 103442.8203125), (88.932540893554688, 3323.323974609375), (90.94305419921875, 2244.91845703125), (90.948333740234375, 41233.5390625), (91.054908752441406, 4090.5126953125), (91.948600769042969, 7848.994140625), (94.066413879394531, 1652.174072265625), (94.460556030273438, 1547.236083984375), (95.049636840820312, 10859.4248046875), (95.086174011230469, 1955.317138671875), (95.849220275878906, 1806.6112060546875), (102.97067260742188, 19787.61328125), (108.95873260498047, 11842.1826171875), (109.95941925048828, 2374.42724609375), (110.06037902832031, 8440.197265625), (110.81709289550781, 1684.3748779296875), (116.97256469726562, 3188.574462890625), (118.94317626953125, 8668.1591796875), (120.02436065673828, 2007.0947265625), (120.04470825195312, 28647.59375), (120.98078155517578, 6200.78369140625), (121.0286865234375, 132612.96875), (122.03226470947266, 3365.401611328125), (136.95339965820312, 11392.31640625), (137.059814453125, 2719.561279296875), (137.10740661621094, 1854.8741455078125), (138.03416442871094, 14208.0302734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RQPNXPWEGVCPCX-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.152590078598,"RQPNXPWEGVCPCX-UHFFFAOYSA-N",108962,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N",{"$nulls":5},"CPD-16592",120.024500496,"3-mercaptobutyric acid","InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N",0,1,0,9964084,"http://pubchem.ncbi.nlm.nih.gov/compound/9964084","metacyc","3-mercaptobutyric acid///3-mercaptobutanoic acid///Butanoic acid, 3-mercapto-, (R)-///26473-49-4///ACMC-20ml8l///Butanoic acid, 3-mercapto-///SCHEMBL98745///CTK0J3246///RQPNXPWEGVCPCX-UHFFFAOYSA-N///115395-16-9///AKOS010616361///NE34218///OR205751",null,108962,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N",{"$nulls":5},"CPD-16592",120.024500496,"3-mercaptobutyric acid","InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N",0,1,0,9964084,"http://pubchem.ncbi.nlm.nih.gov/compound/9964084","metacyc","3-mercaptobutyric acid///3-mercaptobutanoic acid///Butanoic acid, 3-mercapto-, (R)-///26473-49-4///ACMC-20ml8l///Butanoic acid, 3-mercapto-///SCHEMBL98745///CTK0J3246///RQPNXPWEGVCPCX-UHFFFAOYSA-N///115395-16-9///AKOS010616361///NE34218///OR205751",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.0491011,567198.125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93524169921875, 3877.554931640625), (56.943134307861328, 2798.433349609375), (56.965656280517578, 3035.791015625), (66.086524963378906, 1419.522216796875), (72.937835693359375, 12299.482421875), (73.361320495605469, 1647.7010498046875), (74.953666687011719, 2198.989990234375), (84.960411071777344, 103442.8203125), (88.932540893554688, 3323.323974609375), (90.94305419921875, 2244.91845703125), (90.948333740234375, 41233.5390625), (91.054908752441406, 4090.5126953125), (91.948600769042969, 7848.994140625), (94.066413879394531, 1652.174072265625), (94.460556030273438, 1547.236083984375), (95.049636840820312, 10859.4248046875), (95.086174011230469, 1955.317138671875), (95.849220275878906, 1806.6112060546875), (102.97067260742188, 19787.61328125), (108.95873260498047, 11842.1826171875), (109.95941925048828, 2374.42724609375), (110.06037902832031, 8440.197265625), (110.81709289550781, 1684.3748779296875), (116.97256469726562, 3188.574462890625), (118.94317626953125, 8668.1591796875), (120.02436065673828, 2007.0947265625), (120.04470825195312, 28647.59375), (120.98078155517578, 6200.78369140625), (121.0286865234375, 132612.96875), (122.03226470947266, 3365.401611328125), (136.95339965820312, 11392.31640625), (137.059814453125, 2719.561279296875), (137.10740661621094, 1854.8741455078125), (138.03416442871094, 14208.0302734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CAOMCZAIALVUPA-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.152590078598,"CAOMCZAIALVUPA-UHFFFAOYSA-N",13783,"CHEBI:49016///CHEBI:1438","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49016///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:1438","A thia fatty acid anion that is the conjugate base of 3-(methylthio)propionic acid.///A thia fatty acid acid consisting of propionic acid with a methylthio substituent at the 3-position; an intermediate in mammalian methionine metabolism in vitro. The simplest known phytotoxin, it is a blight-inducing toxin produced by the cassava pathogen Xanthomonas campestris manihotis.","C4H8O2S","HMDB01527","http://www.hmdb.ca/metabolites/HMDB01527",null,"InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",null,"C08276","http://www.genome.jp/dbget-bin/www_bget?C08276","LMFA01130006","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01130006","CPD-7672",120.024500496,"3-(Methylthio)propionic acid","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",0,1,0,563,"http://pubchem.ncbi.nlm.nih.gov/compound/563","chebi///lipidmaps///metacyc///hmdb","3-(Methylthio)propionic acid///4-Thiapentanoic acid///646-01-5///3-methylthiopropionate///3-methylthiopropionic acid///3-Methylmercaptopropionic Acid///4-Thiapentanoate///3-(Methylsulfanyl)propanoic acid///3-(methylthio)propionate///3-methyl-thiopropionic acid///3-(methylsulfanyl)propanoate///3-(Methylthio)propanoic acid///3-methylsulfanylpropanoic acid///CHEBI:1438///3-Methylsulfanyl-Propionic Acid///Propanoic acid, 3-(methylthio)-///Propionic acid, 3-(methylthio)-///CAOMCZAIALVUPA-UHFFFAOYSA-N///3-(methyl-sulfanyl)-propanoic acid///T5887708///AC1Q4HDY///ACMC-209nn8///3(methylthio)propanoic acid///AC1L19IM///AC1Q5WG3///UNII-F523ALI47D///KSC498A3D///SCHEMBL342851///CHEMBL116212///F523ALI47D///Propanoic acid,3-(methylthio)-///CTK3J8031///HMDB01527///3-(Methylmercapto)propionic Acid///3-(Methylsulfanyl)propanoic acid #///ZINC1531044///EINECS 211-460-9///ANW-34914///AR-1G4753///LMFA01130006///AKOS000202219///MCULE-9550032941///VZ26103///AN-47076///OR021638///TL8004599///FT-0613814///M0811///C08276",null,13783,"CHEBI:49016///CHEBI:1438","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49016///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:1438","A thia fatty acid anion that is the conjugate base of 3-(methylthio)propionic acid.///A thia fatty acid acid consisting of propionic acid with a methylthio substituent at the 3-position; an intermediate in mammalian methionine metabolism in vitro. The simplest known phytotoxin, it is a blight-inducing toxin produced by the cassava pathogen Xanthomonas campestris manihotis.","C4H8O2S","HMDB01527","http://www.hmdb.ca/metabolites/HMDB01527",null,"InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",null,"C08276","http://www.genome.jp/dbget-bin/www_bget?C08276","LMFA01130006","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01130006","CPD-7672",120.024500496,"3-(Methylthio)propionic acid","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",0,1,0,563,"http://pubchem.ncbi.nlm.nih.gov/compound/563","chebi///lipidmaps///metacyc///hmdb","3-(Methylthio)propionic acid///4-Thiapentanoic acid///646-01-5///3-methylthiopropionate///3-methylthiopropionic acid///3-Methylmercaptopropionic Acid///4-Thiapentanoate///3-(Methylsulfanyl)propanoic acid///3-(methylthio)propionate///3-methyl-thiopropionic acid///3-(methylsulfanyl)propanoate///3-(Methylthio)propanoic acid///3-methylsulfanylpropanoic acid///CHEBI:1438///3-Methylsulfanyl-Propionic Acid///Propanoic acid, 3-(methylthio)-///Propionic acid, 3-(methylthio)-///CAOMCZAIALVUPA-UHFFFAOYSA-N///3-(methyl-sulfanyl)-propanoic acid///T5887708///AC1Q4HDY///ACMC-209nn8///3(methylthio)propanoic acid///AC1L19IM///AC1Q5WG3///UNII-F523ALI47D///KSC498A3D///SCHEMBL342851///CHEMBL116212///F523ALI47D///Propanoic acid,3-(methylthio)-///CTK3J8031///HMDB01527///3-(Methylmercapto)propionic Acid///3-(Methylsulfanyl)propanoic acid #///ZINC1531044///EINECS 211-460-9///ANW-34914///AR-1G4753///LMFA01130006///AKOS000202219///MCULE-9550032941///VZ26103///AN-47076///OR021638///TL8004599///FT-0613814///M0811///C08276",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.0491011,567198.125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93524169921875, 3877.554931640625), (56.943134307861328, 2798.433349609375), (56.965656280517578, 3035.791015625), (66.086524963378906, 1419.522216796875), (72.937835693359375, 12299.482421875), (73.361320495605469, 1647.7010498046875), (74.953666687011719, 2198.989990234375), (84.960411071777344, 103442.8203125), (88.932540893554688, 3323.323974609375), (90.94305419921875, 2244.91845703125), (90.948333740234375, 41233.5390625), (91.054908752441406, 4090.5126953125), (91.948600769042969, 7848.994140625), (94.066413879394531, 1652.174072265625), (94.460556030273438, 1547.236083984375), (95.049636840820312, 10859.4248046875), (95.086174011230469, 1955.317138671875), (95.849220275878906, 1806.6112060546875), (102.97067260742188, 19787.61328125), (108.95873260498047, 11842.1826171875), (109.95941925048828, 2374.42724609375), (110.06037902832031, 8440.197265625), (110.81709289550781, 1684.3748779296875), (116.97256469726562, 3188.574462890625), (118.94317626953125, 8668.1591796875), (120.02436065673828, 2007.0947265625), (120.04470825195312, 28647.59375), (120.98078155517578, 6200.78369140625), (121.0286865234375, 132612.96875), (122.03226470947266, 3365.401611328125), (136.95339965820312, 11392.31640625), (137.059814453125, 2719.561279296875), (137.10740661621094, 1854.8741455078125), (138.03416442871094, 14208.0302734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HZYCAKGEXXKCDM-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.152590078598,"HZYCAKGEXXKCDM-UHFFFAOYSA-N",46229,{"$nulls":3},"C4H8O2S","HMDB35646","http://www.hmdb.ca/metabolites/HMDB35646",null,"InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",{"$nulls":6},120.024500496,"Methyl (methylthio)acetate","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",0,1,0,85522,"http://pubchem.ncbi.nlm.nih.gov/compound/85522","hmdb","Methyl (methylthio)acetate///Methyl 2-(methylthio)acetate///16630-66-3///methyl 2-(methylsulfanyl)acetate///Methyl (methylithio)acetate///Methyl S-methylthioglycolate///methyl 2-methylsulfanylacetate///Acetic acid, (methylthio)-, methyl ester///HZYCAKGEXXKCDM-UHFFFAOYSA-N///Methyl (methylmercapto)acetate///ACMC-1C4WC///AC1L39NF///methyl (methylthio) acetate///methyl 3-methylthio acetate///UNII-GN58C28ML9///W400300_ALDRICH///359440_ALDRICH///AC1Q449J///GN58C28ML9///SCHEMBL1780903///69340_FLUKA///CTK4D2299///Methyl (methylsulfanyl)acetate #///AC1Q6030///ACT08734///ZINC4262387///EINECS 240-683-4///(Methylthio)acetic Acid Methyl Ester///AR-1J4443///ZINC04262387///AKOS005259026///methylsulfanyl-acetic acid methyl ester///TRA0082846///AJ-49887///AK-47927///AN-17480///OR012322///SC-20536///AB0129642///Acetic acid,2-(methylthio)-, methyl ester///DB-030006///KB-117057///TC-166309///FT-0637387///M2296///EN300-62323///X-4003///I09-1652",null,46229,{"$nulls":3},"C4H8O2S","HMDB35646","http://www.hmdb.ca/metabolites/HMDB35646",null,"InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",{"$nulls":6},120.024500496,"Methyl (methylthio)acetate","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",0,1,0,85522,"http://pubchem.ncbi.nlm.nih.gov/compound/85522","hmdb","Methyl (methylthio)acetate///Methyl 2-(methylthio)acetate///16630-66-3///methyl 2-(methylsulfanyl)acetate///Methyl (methylithio)acetate///Methyl S-methylthioglycolate///methyl 2-methylsulfanylacetate///Acetic acid, (methylthio)-, methyl ester///HZYCAKGEXXKCDM-UHFFFAOYSA-N///Methyl (methylmercapto)acetate///ACMC-1C4WC///AC1L39NF///methyl (methylthio) acetate///methyl 3-methylthio acetate///UNII-GN58C28ML9///W400300_ALDRICH///359440_ALDRICH///AC1Q449J///GN58C28ML9///SCHEMBL1780903///69340_FLUKA///CTK4D2299///Methyl (methylsulfanyl)acetate #///AC1Q6030///ACT08734///ZINC4262387///EINECS 240-683-4///(Methylthio)acetic Acid Methyl Ester///AR-1J4443///ZINC04262387///AKOS005259026///methylsulfanyl-acetic acid methyl ester///TRA0082846///AJ-49887///AK-47927///AN-17480///OR012322///SC-20536///AB0129642///Acetic acid,2-(methylthio)-, methyl ester///DB-030006///KB-117057///TC-166309///FT-0637387///M2296///EN300-62323///X-4003///I09-1652",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.0491011,567198.125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93524169921875, 3877.554931640625), (56.943134307861328, 2798.433349609375), (56.965656280517578, 3035.791015625), (66.086524963378906, 1419.522216796875), (72.937835693359375, 12299.482421875), (73.361320495605469, 1647.7010498046875), (74.953666687011719, 2198.989990234375), (84.960411071777344, 103442.8203125), (88.932540893554688, 3323.323974609375), (90.94305419921875, 2244.91845703125), (90.948333740234375, 41233.5390625), (91.054908752441406, 4090.5126953125), (91.948600769042969, 7848.994140625), (94.066413879394531, 1652.174072265625), (94.460556030273438, 1547.236083984375), (95.049636840820312, 10859.4248046875), (95.086174011230469, 1955.317138671875), (95.849220275878906, 1806.6112060546875), (102.97067260742188, 19787.61328125), (108.95873260498047, 11842.1826171875), (109.95941925048828, 2374.42724609375), (110.06037902832031, 8440.197265625), (110.81709289550781, 1684.3748779296875), (116.97256469726562, 3188.574462890625), (118.94317626953125, 8668.1591796875), (120.02436065673828, 2007.0947265625), (120.04470825195312, 28647.59375), (120.98078155517578, 6200.78369140625), (121.0286865234375, 132612.96875), (122.03226470947266, 3365.401611328125), (136.95339965820312, 11392.31640625), (137.059814453125, 2719.561279296875), (137.10740661621094, 1854.8741455078125), (138.03416442871094, 14208.0302734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LDTLDBDUBGAEDT-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.152590078598,"LDTLDBDUBGAEDT-UHFFFAOYSA-N",66752,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",{"$nulls":5},"CPD-16950",120.024500496,"METHYL 3-MERCAPTOPROPIONATE","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",0,1,0,18050,"http://pubchem.ncbi.nlm.nih.gov/compound/18050","metacyc","METHYL 3-MERCAPTOPROPIONATE///2935-90-2///Methyl 3-sulfanylpropanoate///Methyl3-mercaptopropionate///3-Mercaptopropionic acid methyl ester///Propanoic acid, 3-mercapto-, methyl ester///methyl 3-mercaptopropanoate///Propionic acid, 3-mercapto-, methyl ester///Methyl .beta.-mercaptopropionate///HSDB 5905///LDTLDBDUBGAEDT-UHFFFAOYSA-N///EINECS 220-912-4///NSC 137814///methyl-mercaptopropanoate///DSSTox_CID_7509///ACMC-209h8g///methyl-3-mercaptopropanoate///UNII-V920F0BCRZ///methyl 3-mercaptopropionoate///Methyl 3-sulphanylpropanoate///DSSTox_RID_78480///methyl 3 -mercaptopropanoate///methyl 3-mercapto-propionate///V920F0BCRZ///DSSTox_GSID_27509///Methyl-3-mercapto propionate///Methyl beta-mercaptopropionate///Methyl 3-sulfanylpropanoate #///SCHEMBL162344///108987_ALDRICH///3-mercaptopropionic acid methyl///AC1L2B92///Jsp005590///CHEMBL3188420///CTK3J0009///LDTLDBDUBGAEDT-UHFFFAOYSA-///ZINC3860879///Tox21_200030///ANW-26606///NSC137814///ZINC03860879///3-mercapto-propionic acid methyl ester///3-mercaptopropionic acid, methyl ester///AKOS009031173///MCULE-1695345183///NSC-137814///RP19380///TRA0055252///NCGC00248499-01///NCGC00257584-01///AN-20199///BC219495///KB-54157///OR021637///OR254013///Propanoic acid,3-mercapto-, methyl ester///CAS-2935-90-2///LS-121512///TR-012791///FT-0628568///LT02056497///M1434///V4531///Propionic acid, 3-mercapto-, methyl ester (8CI)///I09-1123///Q-200382///F0001-0912///InChI=1/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3",null,66752,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",{"$nulls":5},"CPD-16950",120.024500496,"METHYL 3-MERCAPTOPROPIONATE","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",0,1,0,18050,"http://pubchem.ncbi.nlm.nih.gov/compound/18050","metacyc","METHYL 3-MERCAPTOPROPIONATE///2935-90-2///Methyl 3-sulfanylpropanoate///Methyl3-mercaptopropionate///3-Mercaptopropionic acid methyl ester///Propanoic acid, 3-mercapto-, methyl ester///methyl 3-mercaptopropanoate///Propionic acid, 3-mercapto-, methyl ester///Methyl .beta.-mercaptopropionate///HSDB 5905///LDTLDBDUBGAEDT-UHFFFAOYSA-N///EINECS 220-912-4///NSC 137814///methyl-mercaptopropanoate///DSSTox_CID_7509///ACMC-209h8g///methyl-3-mercaptopropanoate///UNII-V920F0BCRZ///methyl 3-mercaptopropionoate///Methyl 3-sulphanylpropanoate///DSSTox_RID_78480///methyl 3 -mercaptopropanoate///methyl 3-mercapto-propionate///V920F0BCRZ///DSSTox_GSID_27509///Methyl-3-mercapto propionate///Methyl beta-mercaptopropionate///Methyl 3-sulfanylpropanoate #///SCHEMBL162344///108987_ALDRICH///3-mercaptopropionic acid methyl///AC1L2B92///Jsp005590///CHEMBL3188420///CTK3J0009///LDTLDBDUBGAEDT-UHFFFAOYSA-///ZINC3860879///Tox21_200030///ANW-26606///NSC137814///ZINC03860879///3-mercapto-propionic acid methyl ester///3-mercaptopropionic acid, methyl ester///AKOS009031173///MCULE-1695345183///NSC-137814///RP19380///TRA0055252///NCGC00248499-01///NCGC00257584-01///AN-20199///BC219495///KB-54157///OR021637///OR254013///Propanoic acid,3-mercapto-, methyl ester///CAS-2935-90-2///LS-121512///TR-012791///FT-0628568///LT02056497///M1434///V4531///Propionic acid, 3-mercapto-, methyl ester (8CI)///I09-1123///Q-200382///F0001-0912///InChI=1/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.0491011,567198.125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93524169921875, 3877.554931640625), (56.943134307861328, 2798.433349609375), (56.965656280517578, 3035.791015625), (66.086524963378906, 1419.522216796875), (72.937835693359375, 12299.482421875), (73.361320495605469, 1647.7010498046875), (74.953666687011719, 2198.989990234375), (84.960411071777344, 103442.8203125), (88.932540893554688, 3323.323974609375), (90.94305419921875, 2244.91845703125), (90.948333740234375, 41233.5390625), (91.054908752441406, 4090.5126953125), (91.948600769042969, 7848.994140625), (94.066413879394531, 1652.174072265625), (94.460556030273438, 1547.236083984375), (95.049636840820312, 10859.4248046875), (95.086174011230469, 1955.317138671875), (95.849220275878906, 1806.6112060546875), (102.97067260742188, 19787.61328125), (108.95873260498047, 11842.1826171875), (109.95941925048828, 2374.42724609375), (110.06037902832031, 8440.197265625), (110.81709289550781, 1684.3748779296875), (116.97256469726562, 3188.574462890625), (118.94317626953125, 8668.1591796875), (120.02436065673828, 2007.0947265625), (120.04470825195312, 28647.59375), (120.98078155517578, 6200.78369140625), (121.0286865234375, 132612.96875), (122.03226470947266, 3365.401611328125), (136.95339965820312, 11392.31640625), (137.059814453125, 2719.561279296875), (137.10740661621094, 1854.8741455078125), (138.03416442871094, 14208.0302734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DTRIDVOOPAQEEL-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.152590078598,"DTRIDVOOPAQEEL-UHFFFAOYSA-N",25117,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N",{"$nulls":5},"CPD-16589",120.024500496,"4-Mercaptobutyric acid","InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N",0,1,0,25700,"http://pubchem.ncbi.nlm.nih.gov/compound/25700","metacyc","4-Mercaptobutyric acid///13095-73-3///Butanoic acid, 4-mercapto-///GMBA///delta-Mercaptobutyricacid///gamma-Mercaptobutyric acid///4-Mercaptobutanoic acid///CHEMBL1076479///BUTYRIC ACID, 4-MERCAPTO-///EINECS 236-013-5///BRN 0773863///4-Thiobutyric Acid///4-sulfanylbutanoic acid///Butanoic acid,4-mercapto-///SCHEMBL37529///AC1L19K9///CTK4B7004///DTRIDVOOPAQEEL-UHFFFAOYSA-N///13095-66-4 (Parent)///ZINC5112980///7264AF///BDBM50311532///AKOS009075879///4-Mercaptobutyric acid, technical grade///KB191261///LP061312///LS-48095///KB-192997///TX-012058///AM20080221///FT-0671084///4-03-00-00777 (Beilstein Handbook Reference)",null,25117,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N",{"$nulls":5},"CPD-16589",120.024500496,"4-Mercaptobutyric acid","InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N",0,1,0,25700,"http://pubchem.ncbi.nlm.nih.gov/compound/25700","metacyc","4-Mercaptobutyric acid///13095-73-3///Butanoic acid, 4-mercapto-///GMBA///delta-Mercaptobutyricacid///gamma-Mercaptobutyric acid///4-Mercaptobutanoic acid///CHEMBL1076479///BUTYRIC ACID, 4-MERCAPTO-///EINECS 236-013-5///BRN 0773863///4-Thiobutyric Acid///4-sulfanylbutanoic acid///Butanoic acid,4-mercapto-///SCHEMBL37529///AC1L19K9///CTK4B7004///DTRIDVOOPAQEEL-UHFFFAOYSA-N///13095-66-4 (Parent)///ZINC5112980///7264AF///BDBM50311532///AKOS009075879///4-Mercaptobutyric acid, technical grade///KB191261///LP061312///LS-48095///KB-192997///TX-012058///AM20080221///FT-0671084///4-03-00-00777 (Beilstein Handbook Reference)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.0491011,567198.125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.93524169921875, 3877.554931640625), (56.943134307861328, 2798.433349609375), (56.965656280517578, 3035.791015625), (66.086524963378906, 1419.522216796875), (72.937835693359375, 12299.482421875), (73.361320495605469, 1647.7010498046875), (74.953666687011719, 2198.989990234375), (84.960411071777344, 103442.8203125), (88.932540893554688, 3323.323974609375), (90.94305419921875, 2244.91845703125), (90.948333740234375, 41233.5390625), (91.054908752441406, 4090.5126953125), (91.948600769042969, 7848.994140625), (94.066413879394531, 1652.174072265625), (94.460556030273438, 1547.236083984375), (95.049636840820312, 10859.4248046875), (95.086174011230469, 1955.317138671875), (95.849220275878906, 1806.6112060546875), (102.97067260742188, 19787.61328125), (108.95873260498047, 11842.1826171875), (109.95941925048828, 2374.42724609375), (110.06037902832031, 8440.197265625), (110.81709289550781, 1684.3748779296875), (116.97256469726562, 3188.574462890625), (118.94317626953125, 8668.1591796875), (120.02436065673828, 2007.0947265625), (120.04470825195312, 28647.59375), (120.98078155517578, 6200.78369140625), (121.0286865234375, 132612.96875), (122.03226470947266, 3365.401611328125), (136.95339965820312, 11392.31640625), (137.059814453125, 2719.561279296875), (137.10740661621094, 1854.8741455078125), (138.03416442871094, 14208.0302734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_MGHNDJJPPOAIHK-UHFFFAOYSA-N.h5",3,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",4.22323406062E-4,"MGHNDJJPPOAIHK-UHFFFAOYSA-N",73888,"CHEBI:33053","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33053",null,"C9H7",{"$nulls":3},"InChI=1S/C9H7/c1-2-5-9-7-3-6-8(9)4-1/h1-7H","MGHNDJJPPOAIHK-UHFFFAOYSA-N",{"$nulls":6},115.054775224,"1H-inden-1-yl","InChI=1S/C9H7/c1-2-5-9-7-3-6-8(9)4-1/h1-7H","MGHNDJJPPOAIHK-UHFFFAOYSA-N","InChI=1S/C9H7/c1-2-5-9-7-3-6-8(9)4-1/h1-7H","MGHNDJJPPOAIHK-UHFFFAOYSA-N",1,1,0,5374393,"http://pubchem.ncbi.nlm.nih.gov/compound/5374393","chebi","1H-inden-1-yl///CHEBI:33053///1H-Indene-1-ylradical///AC1NT1VZ",null,73888,"CHEBI:33053","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33053",null,"C9H7",{"$nulls":3},"InChI=1S/C9H7/c1-2-5-9-7-3-6-8(9)4-1/h1-7H","MGHNDJJPPOAIHK-UHFFFAOYSA-N",{"$nulls":6},115.054775224,"1H-inden-1-yl","InChI=1S/C9H7/c1-2-5-9-7-3-6-8(9)4-1/h1-7H","MGHNDJJPPOAIHK-UHFFFAOYSA-N","InChI=1S/C9H7/c1-2-5-9-7-3-6-8(9)4-1/h1-7H","MGHNDJJPPOAIHK-UHFFFAOYSA-N",1,1,0,5374393,"http://pubchem.ncbi.nlm.nih.gov/compound/5374393","chebi","1H-inden-1-yl///CHEBI:33053///1H-Indene-1-ylradical///AC1NT1VZ",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.3336611,411257.59375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.181655883789062, 1481.2904052734375), (51.198444366455078, 1431.5150146484375), (53.1622314453125, 1411.8677978515625), (55.935188293457031, 1934.0478515625), (56.943061828613281, 8742.240234375), (56.965644836425781, 3022.21923828125), (58.689430236816406, 1329.950439453125), (58.943546295166016, 1656.652587890625), (71.952644348144531, 1714.01171875), (72.937995910644531, 18052.375), (73.938278198242188, 2029.0836181640625), (74.953514099121094, 4059.793701171875), (84.96044921875, 184579.0), (86.490493774414062, 1610.265380859375), (88.932807922363281, 2397.5654296875), (90.948356628417969, 53814.890625), (91.054977416992188, 2830.574951171875), (91.940780639648438, 1911.029052734375), (91.948966979980469, 11998.07421875), (92.050033569335938, 2419.19677734375), (92.947479248046875, 2098.47509765625), (93.070426940917969, 2538.254638671875), (95.049949645996094, 13569.9384765625), (97.00787353515625, 1840.476806640625), (102.97084045410156, 33723.5390625), (106.94297790527344, 3030.904296875), (107.90985870361328, 1622.736083984375), (108.95877075195312, 13851.142578125), (110.060302734375, 13761.4921875), (111.04464721679688, 2115.568359375), (112.60477447509766, 1461.183349609375), (118.94302368164062, 15559.591796875), (120.04486083984375, 25367.48046875), (120.98135375976562, 11917.68359375), (121.02879333496094, 159458.796875), (122.031982421875, 3042.1962890625), (135.52571105957031, 1539.7196044921875), (136.95376586914062, 13183.7080078125), (137.05984497070312, 3000.734375), (137.10783386230469, 2309.56396484375), (137.95654296875, 1558.36376953125), (138.01771545410156, 1848.847412109375), (138.03466796875, 14351.1630859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YNBADRVTZLEFNH-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000415855136419,"YNBADRVTZLEFNH-UHFFFAOYSA-N",148703,{"$nulls":3},"C7H7NO2","HMDB29806","http://www.hmdb.ca/metabolites/HMDB29806",null,"InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"METHYL NICOTINATE","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",0,1,0,7151,"http://pubchem.ncbi.nlm.nih.gov/compound/7151","hmdb","METHYL NICOTINATE///93-60-7///Nikomet///Nicotinic acid methyl ester///Methylnicotinate///Nicometh///Methyl 3-pyridinecarboxylate///methyl pyridine-3-carboxylate///3-Pyridinecarboxylic acid, methyl ester///Methyl-nicotinate///Nicotinic acid, methyl ester///3-(Carbomethoxy)pyridine///m-(Methoxycarbonyl)pyridine///3-(Methoxycarbonyl)pyridine///3-Picolinic acid methyl ester///UNII-7B1AVU9DJN///NSC 13126///FEMA No. 3709///YNBADRVTZLEFNH-UHFFFAOYSA-N///EINECS 202-261-8///MFCD00006388///3-Carbomethoxypyridine///BRN 0113951///NCGC00159479-02///AI3-19241///WLN: T6NJ CVO1///DSSTox_CID_24471///DSSTox_RID_80253///DSSTox_GSID_44471///CAS-93-60-7///123574-61-8///Heat spray///3PyrCOOMe///Heat spray (TN)///Nicotinic acid methyl///ACMC-20aioj///PubChem11724///AC1Q5ZBZ///7B1AVU9DJN///Methyl nicotinate (USAN)///AC1L1O4J///SCHEMBL24566///M59203_ALDRICH///KSC274Q6R///W370908_ALDRICH///CHEMBL379845///ZINC1706///3-Picolinic acid  methyl ester///72420_FLUKA///BB_SC-6260",null,148703,{"$nulls":3},"C7H7NO2","HMDB29806","http://www.hmdb.ca/metabolites/HMDB29806",null,"InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"METHYL NICOTINATE","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",0,1,0,7151,"http://pubchem.ncbi.nlm.nih.gov/compound/7151","hmdb","METHYL NICOTINATE///93-60-7///Nikomet///Nicotinic acid methyl ester///Methylnicotinate///Nicometh///Methyl 3-pyridinecarboxylate///methyl pyridine-3-carboxylate///3-Pyridinecarboxylic acid, methyl ester///Methyl-nicotinate///Nicotinic acid, methyl ester///3-(Carbomethoxy)pyridine///m-(Methoxycarbonyl)pyridine///3-(Methoxycarbonyl)pyridine///3-Picolinic acid methyl ester///UNII-7B1AVU9DJN///NSC 13126///FEMA No. 3709///YNBADRVTZLEFNH-UHFFFAOYSA-N///EINECS 202-261-8///MFCD00006388///3-Carbomethoxypyridine///BRN 0113951///NCGC00159479-02///AI3-19241///WLN: T6NJ CVO1///DSSTox_CID_24471///DSSTox_RID_80253///DSSTox_GSID_44471///CAS-93-60-7///123574-61-8///Heat spray///3PyrCOOMe///Heat spray (TN)///Nicotinic acid methyl///ACMC-20aioj///PubChem11724///AC1Q5ZBZ///7B1AVU9DJN///Methyl nicotinate (USAN)///AC1L1O4J///SCHEMBL24566///M59203_ALDRICH///KSC274Q6R///W370908_ALDRICH///CHEMBL379845///ZINC1706///3-Picolinic acid  methyl ester///72420_FLUKA///BB_SC-6260",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.3336611,411257.59375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.181655883789062, 1481.2904052734375), (51.198444366455078, 1431.5150146484375), (53.1622314453125, 1411.8677978515625), (55.935188293457031, 1934.0478515625), (56.943061828613281, 8742.240234375), (56.965644836425781, 3022.21923828125), (58.689430236816406, 1329.950439453125), (58.943546295166016, 1656.652587890625), (71.952644348144531, 1714.01171875), (72.937995910644531, 18052.375), (73.938278198242188, 2029.0836181640625), (74.953514099121094, 4059.793701171875), (84.96044921875, 184579.0), (86.490493774414062, 1610.265380859375), (88.932807922363281, 2397.5654296875), (90.948356628417969, 53814.890625), (91.054977416992188, 2830.574951171875), (91.940780639648438, 1911.029052734375), (91.948966979980469, 11998.07421875), (92.050033569335938, 2419.19677734375), (92.947479248046875, 2098.47509765625), (93.070426940917969, 2538.254638671875), (95.049949645996094, 13569.9384765625), (97.00787353515625, 1840.476806640625), (102.97084045410156, 33723.5390625), (106.94297790527344, 3030.904296875), (107.90985870361328, 1622.736083984375), (108.95877075195312, 13851.142578125), (110.060302734375, 13761.4921875), (111.04464721679688, 2115.568359375), (112.60477447509766, 1461.183349609375), (118.94302368164062, 15559.591796875), (120.04486083984375, 25367.48046875), (120.98135375976562, 11917.68359375), (121.02879333496094, 159458.796875), (122.031982421875, 3042.1962890625), (135.52571105957031, 1539.7196044921875), (136.95376586914062, 13183.7080078125), (137.05984497070312, 3000.734375), (137.10783386230469, 2309.56396484375), (137.95654296875, 1558.36376953125), (138.01771545410156, 1848.847412109375), (138.03466796875, 14351.1630859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RWZYAGGXGHYGMB-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0271250222509,"RWZYAGGXGHYGMB-UHFFFAOYSA-N",110602,"CHEBI:30754///CHEBI:16567","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30754///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16567","An aminobenzoic acid that is benzoic acid having a single amino substituent located at position 2. It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system.///An aminobenzoate that is the conjugate base of anthranilic acid, obtained by deprotonation of the carboxy group.","C7H7NO2","HMDB01123","http://www.hmdb.ca/metabolites/HMDB01123",null,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",null,"C00108","http://www.genome.jp/dbget-bin/www_bget?C00108",null,null,"ANTHRANILATE",137.047678464,"anthranilic acid","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",0,1,0,227,"http://pubchem.ncbi.nlm.nih.gov/compound/227","chebi///msmls///wikidata///metacyc///hmdb","anthranilic acid///2-aminobenzoic acid///o-aminobenzoic acid///118-92-3///anthranilate///o-Anthranilic acid///o-Carboxyaniline///2-Carboxyaniline///vitamin L1///Benzoic acid, 2-amino-///1-Amino-2-carboxybenzene///Carboxyaniline///2-amino-Benzoic acid///Vitamin L///Kyselina anthranilova///Kyselina o-aminobenzoova///Benzoic acid, o-amino-///NCI-C01730///Anthranate///Caswell No. 033G///Anthranic acid///o-Anthranilate///o-amino-Benzoate///2-amino-Benzoate///6-AMINOBENZOIC ACID///amino benzoic acid///anthranilic acid gr///Kyselina anthranilova [Czech]///2-Aminophenylacetate///o-Aminobenzoate///o-amino-Benzoic acid///2-amino benzoic acid///Benzoic acid, amino-///Kyselina o-aminobenzoova [Czech]///NSC 144///H-2-Abz-OH///CCRIS 49///BRN 0471803///UNII-0YS975XI6W///AI3-02408///CHEBI:30754///HSDB 1321///RWZYAGGXGHYGMB-UHFFFAOYSA-N///EINECS 204-287-5///SBB007560///NCGC00091175-01///DSSTox_CID_94///Cupric anthranilate///NSC 3937///DSSTox_RID_75363",null,110602,"CHEBI:30754///CHEBI:16567","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30754///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16567","An aminobenzoic acid that is benzoic acid having a single amino substituent located at position 2. It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system.///An aminobenzoate that is the conjugate base of anthranilic acid, obtained by deprotonation of the carboxy group.","C7H7NO2","HMDB01123","http://www.hmdb.ca/metabolites/HMDB01123",null,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",null,"C00108","http://www.genome.jp/dbget-bin/www_bget?C00108",null,null,"ANTHRANILATE",137.047678464,"anthranilic acid","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",0,1,0,227,"http://pubchem.ncbi.nlm.nih.gov/compound/227","chebi///msmls///wikidata///metacyc///hmdb","anthranilic acid///2-aminobenzoic acid///o-aminobenzoic acid///118-92-3///anthranilate///o-Anthranilic acid///o-Carboxyaniline///2-Carboxyaniline///vitamin L1///Benzoic acid, 2-amino-///1-Amino-2-carboxybenzene///Carboxyaniline///2-amino-Benzoic acid///Vitamin L///Kyselina anthranilova///Kyselina o-aminobenzoova///Benzoic acid, o-amino-///NCI-C01730///Anthranate///Caswell No. 033G///Anthranic acid///o-Anthranilate///o-amino-Benzoate///2-amino-Benzoate///6-AMINOBENZOIC ACID///amino benzoic acid///anthranilic acid gr///Kyselina anthranilova [Czech]///2-Aminophenylacetate///o-Aminobenzoate///o-amino-Benzoic acid///2-amino benzoic acid///Benzoic acid, amino-///Kyselina o-aminobenzoova [Czech]///NSC 144///H-2-Abz-OH///CCRIS 49///BRN 0471803///UNII-0YS975XI6W///AI3-02408///CHEBI:30754///HSDB 1321///RWZYAGGXGHYGMB-UHFFFAOYSA-N///EINECS 204-287-5///SBB007560///NCGC00091175-01///DSSTox_CID_94///Cupric anthranilate///NSC 3937///DSSTox_RID_75363",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.3336611,411257.59375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.181655883789062, 1481.2904052734375), (51.198444366455078, 1431.5150146484375), (53.1622314453125, 1411.8677978515625), (55.935188293457031, 1934.0478515625), (56.943061828613281, 8742.240234375), (56.965644836425781, 3022.21923828125), (58.689430236816406, 1329.950439453125), (58.943546295166016, 1656.652587890625), (71.952644348144531, 1714.01171875), (72.937995910644531, 18052.375), (73.938278198242188, 2029.0836181640625), (74.953514099121094, 4059.793701171875), (84.96044921875, 184579.0), (86.490493774414062, 1610.265380859375), (88.932807922363281, 2397.5654296875), (90.948356628417969, 53814.890625), (91.054977416992188, 2830.574951171875), (91.940780639648438, 1911.029052734375), (91.948966979980469, 11998.07421875), (92.050033569335938, 2419.19677734375), (92.947479248046875, 2098.47509765625), (93.070426940917969, 2538.254638671875), (95.049949645996094, 13569.9384765625), (97.00787353515625, 1840.476806640625), (102.97084045410156, 33723.5390625), (106.94297790527344, 3030.904296875), (107.90985870361328, 1622.736083984375), (108.95877075195312, 13851.142578125), (110.060302734375, 13761.4921875), (111.04464721679688, 2115.568359375), (112.60477447509766, 1461.183349609375), (118.94302368164062, 15559.591796875), (120.04486083984375, 25367.48046875), (120.98135375976562, 11917.68359375), (121.02879333496094, 159458.796875), (122.031982421875, 3042.1962890625), (135.52571105957031, 1539.7196044921875), (136.95376586914062, 13183.7080078125), (137.05984497070312, 3000.734375), (137.10783386230469, 2309.56396484375), (137.95654296875, 1558.36376953125), (138.01771545410156, 1848.847412109375), (138.03466796875, 14351.1630859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RZOKQIPOABEQAM-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00427506940621,"RZOKQIPOABEQAM-UHFFFAOYSA-N",111356,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",{"$nulls":5},"CPD-9030",137.047678464,"6-Methylnicotinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",0,1,0,137860,"http://pubchem.ncbi.nlm.nih.gov/compound/137860","metacyc","6-Methylnicotinic acid///3222-47-7///6-Methylpyridine-3-carboxylic acid///6-methyl nicotinic acid///2-Methylpyridine-5-carboxylic acid///RZOKQIPOABEQAM-UHFFFAOYSA-N///2-Methyl-5-pyridinecarboxylic acid///2-Methyl-5-pyridine carboxylic acid///MFCD00006341///SBB006666///3-pyridinecarboxylic acid, 6-methyl-///6-Methylnicotinicacid///PubChem1218///6-methyl nicotinicacid///6-methylnicotinoic acid///ACMC-209hrw///6-methyl-nicotinic acid///AC1L3BJ1///KSC223I4N///SCHEMBL181465///284750_ALDRICH///AC1Q2P25///AC1Q2P26///Jsp005965///CTK1C3446///ZINC391224///5-CARBOXY-2-METHYLPYRIDINE///6-methyl-3-pyridinecarboxylic acid///ACT02455///STR05891///6- methylpyridine-3-carboxylic acid///ANW-27306///BBL001602///CM-204///FC0307///NSC527351///RW1137///STL110021///AKOS000265507///AB00723///AC-2544///CS20324///LS20541///MCULE-5464563726///NSC-527351///PS-3681///RP01107///AJ-21070///AK-29149///AM803692",null,111356,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",{"$nulls":5},"CPD-9030",137.047678464,"6-Methylnicotinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",0,1,0,137860,"http://pubchem.ncbi.nlm.nih.gov/compound/137860","metacyc","6-Methylnicotinic acid///3222-47-7///6-Methylpyridine-3-carboxylic acid///6-methyl nicotinic acid///2-Methylpyridine-5-carboxylic acid///RZOKQIPOABEQAM-UHFFFAOYSA-N///2-Methyl-5-pyridinecarboxylic acid///2-Methyl-5-pyridine carboxylic acid///MFCD00006341///SBB006666///3-pyridinecarboxylic acid, 6-methyl-///6-Methylnicotinicacid///PubChem1218///6-methyl nicotinicacid///6-methylnicotinoic acid///ACMC-209hrw///6-methyl-nicotinic acid///AC1L3BJ1///KSC223I4N///SCHEMBL181465///284750_ALDRICH///AC1Q2P25///AC1Q2P26///Jsp005965///CTK1C3446///ZINC391224///5-CARBOXY-2-METHYLPYRIDINE///6-methyl-3-pyridinecarboxylic acid///ACT02455///STR05891///6- methylpyridine-3-carboxylic acid///ANW-27306///BBL001602///CM-204///FC0307///NSC527351///RW1137///STL110021///AKOS000265507///AB00723///AC-2544///CS20324///LS20541///MCULE-5464563726///NSC-527351///PS-3681///RP01107///AJ-21070///AK-29149///AM803692",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.3336611,411257.59375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.181655883789062, 1481.2904052734375), (51.198444366455078, 1431.5150146484375), (53.1622314453125, 1411.8677978515625), (55.935188293457031, 1934.0478515625), (56.943061828613281, 8742.240234375), (56.965644836425781, 3022.21923828125), (58.689430236816406, 1329.950439453125), (58.943546295166016, 1656.652587890625), (71.952644348144531, 1714.01171875), (72.937995910644531, 18052.375), (73.938278198242188, 2029.0836181640625), (74.953514099121094, 4059.793701171875), (84.96044921875, 184579.0), (86.490493774414062, 1610.265380859375), (88.932807922363281, 2397.5654296875), (90.948356628417969, 53814.890625), (91.054977416992188, 2830.574951171875), (91.940780639648438, 1911.029052734375), (91.948966979980469, 11998.07421875), (92.050033569335938, 2419.19677734375), (92.947479248046875, 2098.47509765625), (93.070426940917969, 2538.254638671875), (95.049949645996094, 13569.9384765625), (97.00787353515625, 1840.476806640625), (102.97084045410156, 33723.5390625), (106.94297790527344, 3030.904296875), (107.90985870361328, 1622.736083984375), (108.95877075195312, 13851.142578125), (110.060302734375, 13761.4921875), (111.04464721679688, 2115.568359375), (112.60477447509766, 1461.183349609375), (118.94302368164062, 15559.591796875), (120.04486083984375, 25367.48046875), (120.98135375976562, 11917.68359375), (121.02879333496094, 159458.796875), (122.031982421875, 3042.1962890625), (135.52571105957031, 1539.7196044921875), (136.95376586914062, 13183.7080078125), (137.05984497070312, 3000.734375), (137.10783386230469, 2309.56396484375), (137.95654296875, 1558.36376953125), (138.01771545410156, 1848.847412109375), (138.03466796875, 14351.1630859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PLAZTCDQAHEYBI-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000640047472198,"PLAZTCDQAHEYBI-UHFFFAOYSA-N",94455,"CHEBI:33098","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33098","A mononitrotoluene that is toluene carrying a nitro substituent at position 2.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",null,"C19597","http://www.genome.jp/dbget-bin/www_bget?C19597",null,null,"2-NITROTOLUENE",137.047678464,"2-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",0,1,0,6944,"http://pubchem.ncbi.nlm.nih.gov/compound/6944","chebi///wikidata///metacyc","2-Nitrotoluene///1-Methyl-2-nitrobenzene///O-NITROTOLUENE///88-72-2///o-Nitrotoluol///o-Methylnitrobenzene///Benzene, 1-methyl-2-nitro-///Toluene, o-nitro-///2-Methyl-1-nitrobenzene///2-Nitrotoluol///2-Methylnitrobenzene///Mononitrotoluene///1-methyl-2-nitro-benzene///Nitrotoluene, o-///NITROTOLUENE///Nitrotoluene, o-isomer///alpha-Methylnitrobenzene///NSC 9577///ONT///MLS001055384///CCRIS 1224///CHEBI:33098///HSDB 2189///PLAZTCDQAHEYBI-UHFFFAOYSA-N///EINECS 201-853-3///o-NT///SMR000677946///AI3-16311///DSSTox_CID_5791///DSSTox_RID_77923///DSSTox_GSID_25791///CAS-88-72-2///1321-12-6///57158-05-1///2-nitro toluene///Methylnitrobenzene///o-nitrophenylmethane///o-methyl nitrobenzene///2-methyl-nitrobenzene///o-NITRO TOLUENE///o-Nitrotoluene, liquid///ACMC-1BKHO///TOLUENE,2-NITRO///AC1L1NND///AC1Q5AUO///UNII-6Q9N88YIAY///cid_6944///WLN: WNR B1///6Q9N88YIAY///SCHEMBL26788",null,94455,"CHEBI:33098","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33098","A mononitrotoluene that is toluene carrying a nitro substituent at position 2.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",null,"C19597","http://www.genome.jp/dbget-bin/www_bget?C19597",null,null,"2-NITROTOLUENE",137.047678464,"2-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",0,1,0,6944,"http://pubchem.ncbi.nlm.nih.gov/compound/6944","chebi///wikidata///metacyc","2-Nitrotoluene///1-Methyl-2-nitrobenzene///O-NITROTOLUENE///88-72-2///o-Nitrotoluol///o-Methylnitrobenzene///Benzene, 1-methyl-2-nitro-///Toluene, o-nitro-///2-Methyl-1-nitrobenzene///2-Nitrotoluol///2-Methylnitrobenzene///Mononitrotoluene///1-methyl-2-nitro-benzene///Nitrotoluene, o-///NITROTOLUENE///Nitrotoluene, o-isomer///alpha-Methylnitrobenzene///NSC 9577///ONT///MLS001055384///CCRIS 1224///CHEBI:33098///HSDB 2189///PLAZTCDQAHEYBI-UHFFFAOYSA-N///EINECS 201-853-3///o-NT///SMR000677946///AI3-16311///DSSTox_CID_5791///DSSTox_RID_77923///DSSTox_GSID_25791///CAS-88-72-2///1321-12-6///57158-05-1///2-nitro toluene///Methylnitrobenzene///o-nitrophenylmethane///o-methyl nitrobenzene///2-methyl-nitrobenzene///o-NITRO TOLUENE///o-Nitrotoluene, liquid///ACMC-1BKHO///TOLUENE,2-NITRO///AC1L1NND///AC1Q5AUO///UNII-6Q9N88YIAY///cid_6944///WLN: WNR B1///6Q9N88YIAY///SCHEMBL26788",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.3336611,411257.59375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.181655883789062, 1481.2904052734375), (51.198444366455078, 1431.5150146484375), (53.1622314453125, 1411.8677978515625), (55.935188293457031, 1934.0478515625), (56.943061828613281, 8742.240234375), (56.965644836425781, 3022.21923828125), (58.689430236816406, 1329.950439453125), (58.943546295166016, 1656.652587890625), (71.952644348144531, 1714.01171875), (72.937995910644531, 18052.375), (73.938278198242188, 2029.0836181640625), (74.953514099121094, 4059.793701171875), (84.96044921875, 184579.0), (86.490493774414062, 1610.265380859375), (88.932807922363281, 2397.5654296875), (90.948356628417969, 53814.890625), (91.054977416992188, 2830.574951171875), (91.940780639648438, 1911.029052734375), (91.948966979980469, 11998.07421875), (92.050033569335938, 2419.19677734375), (92.947479248046875, 2098.47509765625), (93.070426940917969, 2538.254638671875), (95.049949645996094, 13569.9384765625), (97.00787353515625, 1840.476806640625), (102.97084045410156, 33723.5390625), (106.94297790527344, 3030.904296875), (107.90985870361328, 1622.736083984375), (108.95877075195312, 13851.142578125), (110.060302734375, 13761.4921875), (111.04464721679688, 2115.568359375), (112.60477447509766, 1461.183349609375), (118.94302368164062, 15559.591796875), (120.04486083984375, 25367.48046875), (120.98135375976562, 11917.68359375), (121.02879333496094, 159458.796875), (122.031982421875, 3042.1962890625), (135.52571105957031, 1539.7196044921875), (136.95376586914062, 13183.7080078125), (137.05984497070312, 3000.734375), (137.10783386230469, 2309.56396484375), (137.95654296875, 1558.36376953125), (138.01771545410156, 1848.847412109375), (138.03466796875, 14351.1630859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DCGLLVNYKPKJDK-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00926435769774,"DCGLLVNYKPKJDK-UHFFFAOYSA-N",173706,null,null,"No description","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Untitled","InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N",0,0,0,{"$nulls":5},173706,null,null,"No description","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Untitled","InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N",0,0,0,{"$nulls":5},704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.3336611,411257.59375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.181655883789062, 1481.2904052734375), (51.198444366455078, 1431.5150146484375), (53.1622314453125, 1411.8677978515625), (55.935188293457031, 1934.0478515625), (56.943061828613281, 8742.240234375), (56.965644836425781, 3022.21923828125), (58.689430236816406, 1329.950439453125), (58.943546295166016, 1656.652587890625), (71.952644348144531, 1714.01171875), (72.937995910644531, 18052.375), (73.938278198242188, 2029.0836181640625), (74.953514099121094, 4059.793701171875), (84.96044921875, 184579.0), (86.490493774414062, 1610.265380859375), (88.932807922363281, 2397.5654296875), (90.948356628417969, 53814.890625), (91.054977416992188, 2830.574951171875), (91.940780639648438, 1911.029052734375), (91.948966979980469, 11998.07421875), (92.050033569335938, 2419.19677734375), (92.947479248046875, 2098.47509765625), (93.070426940917969, 2538.254638671875), (95.049949645996094, 13569.9384765625), (97.00787353515625, 1840.476806640625), (102.97084045410156, 33723.5390625), (106.94297790527344, 3030.904296875), (107.90985870361328, 1622.736083984375), (108.95877075195312, 13851.142578125), (110.060302734375, 13761.4921875), (111.04464721679688, 2115.568359375), (112.60477447509766, 1461.183349609375), (118.94302368164062, 15559.591796875), (120.04486083984375, 25367.48046875), (120.98135375976562, 11917.68359375), (121.02879333496094, 159458.796875), (122.031982421875, 3042.1962890625), (135.52571105957031, 1539.7196044921875), (136.95376586914062, 13183.7080078125), (137.05984497070312, 3000.734375), (137.10783386230469, 2309.56396484375), (137.95654296875, 1558.36376953125), (138.01771545410156, 1848.847412109375), (138.03466796875, 14351.1630859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XFDUHJPVQKIXHO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0271250222509,"XFDUHJPVQKIXHO-UHFFFAOYSA-N",140109,"CHEBI:42682///CHEBI:30761","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42682///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30761","An aminobenzoic acid carrying an amino group at position 3.","C7H7NO2","HMDB01891","http://www.hmdb.ca/metabolites/HMDB01891",null,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14885",137.047678464,"3-AMINOBENZOIC ACID","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",0,1,0,7419,"http://pubchem.ncbi.nlm.nih.gov/compound/7419","chebi///wikidata///metacyc///hmdb","3-AMINOBENZOIC ACID///99-05-8///m-Aminobenzoic acid///m-Carboxyaniline///3-Carboxyaniline///Benzoic acid, 3-amino-///Benzoic acid, m-amino-///Aniline-3-carboxylic acid///MABA///M-Amonibenzoate///m-Aminobenzoesaeure///3-AminobenzoicAcid///3-Aminobenzoesaeure///M-Amonibenzoic acid///meta-aminobenzoic acid///Aniline-3-carboxylate///3-Amino-Benzoic Acid///UNII-G2X3B3O37U///CHEMBL307782///CHEBI:42682///XFDUHJPVQKIXHO-UHFFFAOYSA-N///EINECS 202-724-4///MFCD00007795///NSC 15012///SBB028148///BRN 0471603///AI3-04707///GAB///SMR000059135///m-amino benzoic acid///3-amino benzoic acid///3-anilinecarboxylic acid///AC1L1OPY///WLN: ZR CVQ///Oprea1_172994///SCHEMBL27648///KSC201Q0P///MLS000069458///MLS001076476///127671_ALDRICH///AC1Q51F5///G2X3B3O37U///06920_FLUKA///HMDB01891///HMS2236H06///HMS3369J18///ZINC388179///ACMC-209794///NSC15012///STR00672",null,140109,"CHEBI:42682///CHEBI:30761","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42682///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30761","An aminobenzoic acid carrying an amino group at position 3.","C7H7NO2","HMDB01891","http://www.hmdb.ca/metabolites/HMDB01891",null,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14885",137.047678464,"3-AMINOBENZOIC ACID","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",0,1,0,7419,"http://pubchem.ncbi.nlm.nih.gov/compound/7419","chebi///wikidata///metacyc///hmdb","3-AMINOBENZOIC ACID///99-05-8///m-Aminobenzoic acid///m-Carboxyaniline///3-Carboxyaniline///Benzoic acid, 3-amino-///Benzoic acid, m-amino-///Aniline-3-carboxylic acid///MABA///M-Amonibenzoate///m-Aminobenzoesaeure///3-AminobenzoicAcid///3-Aminobenzoesaeure///M-Amonibenzoic acid///meta-aminobenzoic acid///Aniline-3-carboxylate///3-Amino-Benzoic Acid///UNII-G2X3B3O37U///CHEMBL307782///CHEBI:42682///XFDUHJPVQKIXHO-UHFFFAOYSA-N///EINECS 202-724-4///MFCD00007795///NSC 15012///SBB028148///BRN 0471603///AI3-04707///GAB///SMR000059135///m-amino benzoic acid///3-amino benzoic acid///3-anilinecarboxylic acid///AC1L1OPY///WLN: ZR CVQ///Oprea1_172994///SCHEMBL27648///KSC201Q0P///MLS000069458///MLS001076476///127671_ALDRICH///AC1Q51F5///G2X3B3O37U///06920_FLUKA///HMDB01891///HMS2236H06///HMS3369J18///ZINC388179///ACMC-209794///NSC15012///STR00672",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.3336611,411257.59375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.181655883789062, 1481.2904052734375), (51.198444366455078, 1431.5150146484375), (53.1622314453125, 1411.8677978515625), (55.935188293457031, 1934.0478515625), (56.943061828613281, 8742.240234375), (56.965644836425781, 3022.21923828125), (58.689430236816406, 1329.950439453125), (58.943546295166016, 1656.652587890625), (71.952644348144531, 1714.01171875), (72.937995910644531, 18052.375), (73.938278198242188, 2029.0836181640625), (74.953514099121094, 4059.793701171875), (84.96044921875, 184579.0), (86.490493774414062, 1610.265380859375), (88.932807922363281, 2397.5654296875), (90.948356628417969, 53814.890625), (91.054977416992188, 2830.574951171875), (91.940780639648438, 1911.029052734375), (91.948966979980469, 11998.07421875), (92.050033569335938, 2419.19677734375), (92.947479248046875, 2098.47509765625), (93.070426940917969, 2538.254638671875), (95.049949645996094, 13569.9384765625), (97.00787353515625, 1840.476806640625), (102.97084045410156, 33723.5390625), (106.94297790527344, 3030.904296875), (107.90985870361328, 1622.736083984375), (108.95877075195312, 13851.142578125), (110.060302734375, 13761.4921875), (111.04464721679688, 2115.568359375), (112.60477447509766, 1461.183349609375), (118.94302368164062, 15559.591796875), (120.04486083984375, 25367.48046875), (120.98135375976562, 11917.68359375), (121.02879333496094, 159458.796875), (122.031982421875, 3042.1962890625), (135.52571105957031, 1539.7196044921875), (136.95376586914062, 13183.7080078125), (137.05984497070312, 3000.734375), (137.10783386230469, 2309.56396484375), (137.95654296875, 1558.36376953125), (138.01771545410156, 1848.847412109375), (138.03466796875, 14351.1630859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PWXJULSLLONQHY-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00405171807449,"PWXJULSLLONQHY-UHFFFAOYSA-N",97441,"CHEBI:52496","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52496",null,"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Phenylcarbamic acid","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",0,1,0,10392,"http://pubchem.ncbi.nlm.nih.gov/compound/10392","chebi","Phenylcarbamic acid///Carbanilic acid///Carbanilsaeure///Phenylcarbamidsaeure///n-carboxyaniline///N-Phenylformohydroxamic acid///N-Hydroxy-N-phenylformamide///CCRIS 5135///Formamide, N-hydroxy-N-phenyl-///501-82-6///FORMOHYDROXAMIC ACID, N-PHENYL-///BRN 2081248///phenyl-carbamic acid///Carbamic acid, phenyl-///Carbamic acid,N-phenyl-///AC1L1V3N///AC1Q5WW9///SCHEMBL7634///N-PHENYLCARBAMIC ACID///UNII-M19U56546G///CHEBI:52496///CTK4J2222///PWXJULSLLONQHY-UHFFFAOYSA-N///AR-1K6583///M19U56546G///LS-69721///OR256673///OR274355///0-15-00-00008 (Beilstein Handbook Reference)",null,97441,"CHEBI:52496","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52496",null,"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Phenylcarbamic acid","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",0,1,0,10392,"http://pubchem.ncbi.nlm.nih.gov/compound/10392","chebi","Phenylcarbamic acid///Carbanilic acid///Carbanilsaeure///Phenylcarbamidsaeure///n-carboxyaniline///N-Phenylformohydroxamic acid///N-Hydroxy-N-phenylformamide///CCRIS 5135///Formamide, N-hydroxy-N-phenyl-///501-82-6///FORMOHYDROXAMIC ACID, N-PHENYL-///BRN 2081248///phenyl-carbamic acid///Carbamic acid, phenyl-///Carbamic acid,N-phenyl-///AC1L1V3N///AC1Q5WW9///SCHEMBL7634///N-PHENYLCARBAMIC ACID///UNII-M19U56546G///CHEBI:52496///CTK4J2222///PWXJULSLLONQHY-UHFFFAOYSA-N///AR-1K6583///M19U56546G///LS-69721///OR256673///OR274355///0-15-00-00008 (Beilstein Handbook Reference)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.3336611,411257.59375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.181655883789062, 1481.2904052734375), (51.198444366455078, 1431.5150146484375), (53.1622314453125, 1411.8677978515625), (55.935188293457031, 1934.0478515625), (56.943061828613281, 8742.240234375), (56.965644836425781, 3022.21923828125), (58.689430236816406, 1329.950439453125), (58.943546295166016, 1656.652587890625), (71.952644348144531, 1714.01171875), (72.937995910644531, 18052.375), (73.938278198242188, 2029.0836181640625), (74.953514099121094, 4059.793701171875), (84.96044921875, 184579.0), (86.490493774414062, 1610.265380859375), (88.932807922363281, 2397.5654296875), (90.948356628417969, 53814.890625), (91.054977416992188, 2830.574951171875), (91.940780639648438, 1911.029052734375), (91.948966979980469, 11998.07421875), (92.050033569335938, 2419.19677734375), (92.947479248046875, 2098.47509765625), (93.070426940917969, 2538.254638671875), (95.049949645996094, 13569.9384765625), (97.00787353515625, 1840.476806640625), (102.97084045410156, 33723.5390625), (106.94297790527344, 3030.904296875), (107.90985870361328, 1622.736083984375), (108.95877075195312, 13851.142578125), (110.060302734375, 13761.4921875), (111.04464721679688, 2115.568359375), (112.60477447509766, 1461.183349609375), (118.94302368164062, 15559.591796875), (120.04486083984375, 25367.48046875), (120.98135375976562, 11917.68359375), (121.02879333496094, 159458.796875), (122.031982421875, 3042.1962890625), (135.52571105957031, 1539.7196044921875), (136.95376586914062, 13183.7080078125), (137.05984497070312, 3000.734375), (137.10783386230469, 2309.56396484375), (137.95654296875, 1558.36376953125), (138.01771545410156, 1848.847412109375), (138.03466796875, 14351.1630859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BPSNETAIJADFTO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00424121545283,"BPSNETAIJADFTO-UHFFFAOYSA-N",11062,{"$nulls":3},"C7H7NO2","HMDB60722","http://www.hmdb.ca/metabolites/HMDB60722",null,"InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"2-(pyridin-2-yl)acetic acid","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",0,1,0,85318,"http://pubchem.ncbi.nlm.nih.gov/compound/85318","hmdb","2-(pyridin-2-yl)acetic acid///13115-43-0///2-Pyridineacetic acid///2-PYRIDYLACETIC ACID///BPSNETAIJADFTO-UHFFFAOYSA-N///2-pyridyl-acetic acid///pyridine-2-acetic acid///pyridin-2-ylacetic acid///(2-pyridyl)-acetic acid///pyridin-2-yl-acetic acid///2-Pyridinylacetic acid #///2-PYRIDYLACETICACID///pyridine-2-yl-acetic acid///(pyridin-2-yl)acetic acid///2-pyridin-2-ylacetic acid///AC1Q5VK9///2-(2-pyridinyl)acetic acid///SCHEMBL21298///AC1Q752C///2-(pyridin-2-yl)-acetic acid///CHEMBL1801660///UNII-13Z7401TV3///ZINC156530///AC1L3989///ANW-52566///AR-1E5287///AKOS000200429///13Z7401TV3///MCULE-6540788884///QC-1763///RP01106///TRA0035732///AJ-13833///AK-89545///BC653678///HE030327///HE274649///SC-20933///AB0039873///DB-050624///KB-175297///TX-016523///AM20050758///ST24027662///Y7391///A23992///W-205336///F1967-3208///2-(2-Pyridyl)acetic acid;Pyridine-2-acetic acid;2-Pyridylacetic acid",null,11062,{"$nulls":3},"C7H7NO2","HMDB60722","http://www.hmdb.ca/metabolites/HMDB60722",null,"InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"2-(pyridin-2-yl)acetic acid","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",0,1,0,85318,"http://pubchem.ncbi.nlm.nih.gov/compound/85318","hmdb","2-(pyridin-2-yl)acetic acid///13115-43-0///2-Pyridineacetic acid///2-PYRIDYLACETIC ACID///BPSNETAIJADFTO-UHFFFAOYSA-N///2-pyridyl-acetic acid///pyridine-2-acetic acid///pyridin-2-ylacetic acid///(2-pyridyl)-acetic acid///pyridin-2-yl-acetic acid///2-Pyridinylacetic acid #///2-PYRIDYLACETICACID///pyridine-2-yl-acetic acid///(pyridin-2-yl)acetic acid///2-pyridin-2-ylacetic acid///AC1Q5VK9///2-(2-pyridinyl)acetic acid///SCHEMBL21298///AC1Q752C///2-(pyridin-2-yl)-acetic acid///CHEMBL1801660///UNII-13Z7401TV3///ZINC156530///AC1L3989///ANW-52566///AR-1E5287///AKOS000200429///13Z7401TV3///MCULE-6540788884///QC-1763///RP01106///TRA0035732///AJ-13833///AK-89545///BC653678///HE030327///HE274649///SC-20933///AB0039873///DB-050624///KB-175297///TX-016523///AM20050758///ST24027662///Y7391///A23992///W-205336///F1967-3208///2-(2-Pyridyl)acetic acid;Pyridine-2-acetic acid;2-Pyridylacetic acid",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.3336611,411257.59375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.181655883789062, 1481.2904052734375), (51.198444366455078, 1431.5150146484375), (53.1622314453125, 1411.8677978515625), (55.935188293457031, 1934.0478515625), (56.943061828613281, 8742.240234375), (56.965644836425781, 3022.21923828125), (58.689430236816406, 1329.950439453125), (58.943546295166016, 1656.652587890625), (71.952644348144531, 1714.01171875), (72.937995910644531, 18052.375), (73.938278198242188, 2029.0836181640625), (74.953514099121094, 4059.793701171875), (84.96044921875, 184579.0), (86.490493774414062, 1610.265380859375), (88.932807922363281, 2397.5654296875), (90.948356628417969, 53814.890625), (91.054977416992188, 2830.574951171875), (91.940780639648438, 1911.029052734375), (91.948966979980469, 11998.07421875), (92.050033569335938, 2419.19677734375), (92.947479248046875, 2098.47509765625), (93.070426940917969, 2538.254638671875), (95.049949645996094, 13569.9384765625), (97.00787353515625, 1840.476806640625), (102.97084045410156, 33723.5390625), (106.94297790527344, 3030.904296875), (107.90985870361328, 1622.736083984375), (108.95877075195312, 13851.142578125), (110.060302734375, 13761.4921875), (111.04464721679688, 2115.568359375), (112.60477447509766, 1461.183349609375), (118.94302368164062, 15559.591796875), (120.04486083984375, 25367.48046875), (120.98135375976562, 11917.68359375), (121.02879333496094, 159458.796875), (122.031982421875, 3042.1962890625), (135.52571105957031, 1539.7196044921875), (136.95376586914062, 13183.7080078125), (137.05984497070312, 3000.734375), (137.10783386230469, 2309.56396484375), (137.95654296875, 1558.36376953125), (138.01771545410156, 1848.847412109375), (138.03466796875, 14351.1630859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GFCNBJDXQMZOOC-AATRIKPKSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00394896753338,"GFCNBJDXQMZOOC-AATRIKPKSA-N",34429,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",{"$nulls":5},"SALICYLALDOXIME",137.047678464,"Salicylaldoxime","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H","GFCNBJDXQMZOOC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",0,1,0,5359280,"http://pubchem.ncbi.nlm.nih.gov/compound/5359280","wikidata///metacyc","Salicylaldoxime///Saldox///Salicylaldehydoxime///o-Hydroxybenzaldoxime///2-Hydroxybenzaldoxime///2-Hydroxybenzaldehyde oxime///Benzaldehyde, 2-hydroxy-, oxime///o-Hydroxybenzaldehyde oxime///Salicylaldehyde oxime///(2-Hydroxyphenylmethylene)azanol///NSC 5057///UNII-2QTV2A0T5Q///2QTV2A0T5Q///SALICYLALDEHYDE, OXIME///2-[(hydroxyimino)methyl]phenol///94-67-7///EINECS 202-353-8///BRN 1859881///AI3-10566///2-((hydroxyimino)methyl)phenol///ORIHZIZPTZTNCU-UHFFFAOYSA-N///ORIHZIZPTZTNCU-VMPITWQZSA-N///AC1NSDY3///84172_ALDRICH///SCHEMBL133728///SCHEMBL135614///ARONIS013932///SCHEMBL2596948///84172_FLUKA///(1Z)-2-hydroxybenzaldehyde oxime///MFCD00002120///SBB080181///2-[(1E)-(hydroxyimino)methyl]phenol///AKOS000119903///ZINC100199383///LS-144131///ST45050637///X6796///C-4384///1-08-00-00520 (Beilstein Handbook Reference)///T5666487///(6E)-6-[(hydroxyamino)methylidene]cyclohexa-2,4-dien-1-one",null,34429,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",{"$nulls":5},"SALICYLALDOXIME",137.047678464,"Salicylaldoxime","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H","GFCNBJDXQMZOOC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",0,1,0,5359280,"http://pubchem.ncbi.nlm.nih.gov/compound/5359280","wikidata///metacyc","Salicylaldoxime///Saldox///Salicylaldehydoxime///o-Hydroxybenzaldoxime///2-Hydroxybenzaldoxime///2-Hydroxybenzaldehyde oxime///Benzaldehyde, 2-hydroxy-, oxime///o-Hydroxybenzaldehyde oxime///Salicylaldehyde oxime///(2-Hydroxyphenylmethylene)azanol///NSC 5057///UNII-2QTV2A0T5Q///2QTV2A0T5Q///SALICYLALDEHYDE, OXIME///2-[(hydroxyimino)methyl]phenol///94-67-7///EINECS 202-353-8///BRN 1859881///AI3-10566///2-((hydroxyimino)methyl)phenol///ORIHZIZPTZTNCU-UHFFFAOYSA-N///ORIHZIZPTZTNCU-VMPITWQZSA-N///AC1NSDY3///84172_ALDRICH///SCHEMBL133728///SCHEMBL135614///ARONIS013932///SCHEMBL2596948///84172_FLUKA///(1Z)-2-hydroxybenzaldehyde oxime///MFCD00002120///SBB080181///2-[(1E)-(hydroxyimino)methyl]phenol///AKOS000119903///ZINC100199383///LS-144131///ST45050637///X6796///C-4384///1-08-00-00520 (Beilstein Handbook Reference)///T5666487///(6E)-6-[(hydroxyamino)methylidene]cyclohexa-2,4-dien-1-one",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.3336611,411257.59375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.181655883789062, 1481.2904052734375), (51.198444366455078, 1431.5150146484375), (53.1622314453125, 1411.8677978515625), (55.935188293457031, 1934.0478515625), (56.943061828613281, 8742.240234375), (56.965644836425781, 3022.21923828125), (58.689430236816406, 1329.950439453125), (58.943546295166016, 1656.652587890625), (71.952644348144531, 1714.01171875), (72.937995910644531, 18052.375), (73.938278198242188, 2029.0836181640625), (74.953514099121094, 4059.793701171875), (84.96044921875, 184579.0), (86.490493774414062, 1610.265380859375), (88.932807922363281, 2397.5654296875), (90.948356628417969, 53814.890625), (91.054977416992188, 2830.574951171875), (91.940780639648438, 1911.029052734375), (91.948966979980469, 11998.07421875), (92.050033569335938, 2419.19677734375), (92.947479248046875, 2098.47509765625), (93.070426940917969, 2538.254638671875), (95.049949645996094, 13569.9384765625), (97.00787353515625, 1840.476806640625), (102.97084045410156, 33723.5390625), (106.94297790527344, 3030.904296875), (107.90985870361328, 1622.736083984375), (108.95877075195312, 13851.142578125), (110.060302734375, 13761.4921875), (111.04464721679688, 2115.568359375), (112.60477447509766, 1461.183349609375), (118.94302368164062, 15559.591796875), (120.04486083984375, 25367.48046875), (120.98135375976562, 11917.68359375), (121.02879333496094, 159458.796875), (122.031982421875, 3042.1962890625), (135.52571105957031, 1539.7196044921875), (136.95376586914062, 13183.7080078125), (137.05984497070312, 3000.734375), (137.10783386230469, 2309.56396484375), (137.95654296875, 1558.36376953125), (138.01771545410156, 1848.847412109375), (138.03466796875, 14351.1630859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BHLZAJPXLXRFAO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0291645720227,"BHLZAJPXLXRFAO-UHFFFAOYSA-N",9002,"CHEBI:20550","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:20550","A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen para- to the hydroxy group is substituted by an amino group.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"5-Aminosalicylaldehyde","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",0,1,0,9543212,"http://pubchem.ncbi.nlm.nih.gov/compound/9543212","chebi","5-Aminosalicylaldehyde///5-Amino-2-hydroxybenzaldehyde///Benzaldehyde, 5-amino-2-hydroxy-///5-AMINO SALICYLALDEHYDE///58186-71-3///2-Hydroxy-5-aminobenzaldehyde///SCHEMBL6380412///CHEBI:20550///CTK1F0323///BHLZAJPXLXRFAO-UHFFFAOYSA-N///SBB065213///ZINC38788649///AKOS006342430///MB01352///OR288998///BB 0262665///I01-7307",null,9002,"CHEBI:20550","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:20550","A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen para- to the hydroxy group is substituted by an amino group.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"5-Aminosalicylaldehyde","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",0,1,0,9543212,"http://pubchem.ncbi.nlm.nih.gov/compound/9543212","chebi","5-Aminosalicylaldehyde///5-Amino-2-hydroxybenzaldehyde///Benzaldehyde, 5-amino-2-hydroxy-///5-AMINO SALICYLALDEHYDE///58186-71-3///2-Hydroxy-5-aminobenzaldehyde///SCHEMBL6380412///CHEBI:20550///CTK1F0323///BHLZAJPXLXRFAO-UHFFFAOYSA-N///SBB065213///ZINC38788649///AKOS006342430///MB01352///OR288998///BB 0262665///I01-7307",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.3336611,411257.59375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.181655883789062, 1481.2904052734375), (51.198444366455078, 1431.5150146484375), (53.1622314453125, 1411.8677978515625), (55.935188293457031, 1934.0478515625), (56.943061828613281, 8742.240234375), (56.965644836425781, 3022.21923828125), (58.689430236816406, 1329.950439453125), (58.943546295166016, 1656.652587890625), (71.952644348144531, 1714.01171875), (72.937995910644531, 18052.375), (73.938278198242188, 2029.0836181640625), (74.953514099121094, 4059.793701171875), (84.96044921875, 184579.0), (86.490493774414062, 1610.265380859375), (88.932807922363281, 2397.5654296875), (90.948356628417969, 53814.890625), (91.054977416992188, 2830.574951171875), (91.940780639648438, 1911.029052734375), (91.948966979980469, 11998.07421875), (92.050033569335938, 2419.19677734375), (92.947479248046875, 2098.47509765625), (93.070426940917969, 2538.254638671875), (95.049949645996094, 13569.9384765625), (97.00787353515625, 1840.476806640625), (102.97084045410156, 33723.5390625), (106.94297790527344, 3030.904296875), (107.90985870361328, 1622.736083984375), (108.95877075195312, 13851.142578125), (110.060302734375, 13761.4921875), (111.04464721679688, 2115.568359375), (112.60477447509766, 1461.183349609375), (118.94302368164062, 15559.591796875), (120.04486083984375, 25367.48046875), (120.98135375976562, 11917.68359375), (121.02879333496094, 159458.796875), (122.031982421875, 3042.1962890625), (135.52571105957031, 1539.7196044921875), (136.95376586914062, 13183.7080078125), (137.05984497070312, 3000.734375), (137.10783386230469, 2309.56396484375), (137.95654296875, 1558.36376953125), (138.01771545410156, 1848.847412109375), (138.03466796875, 14351.1630859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HWMYXZFRJDEBKC-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00427416033982,"HWMYXZFRJDEBKC-UHFFFAOYSA-N",45313,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",{"$nulls":5},"CPD-9149",137.047678464,"5-Methylpicolinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",0,1,0,199575,"http://pubchem.ncbi.nlm.nih.gov/compound/199575","metacyc","5-Methylpicolinic acid///5-Methylpyridine-2-carboxylic acid///4434-13-3///5-Methyl-2-pyridinecarboxylic acid///Picolinic acid, 5-methyl-///5-Methylpyridine-2-carboxylicacid///SBB052876///2-Pyridinecarboxylic acid, 5-methyl-///BRN 0112043///5-methylpicolic acid///PubChem22648///ACMC-1AO0V///AC1L57NP///5-METHYLPICOLINICACID///SCHEMBL82620///CTK1D5971///HWMYXZFRJDEBKC-UHFFFAOYSA-N///ACT03808///ZINC2383150///5-methyl-pyridine-2-carboxylic acid///2-Pyridinecarboxylicacid, 5-methyl-///ANW-30092///MFCD01704358///AKOS012258416///AB09798///CG-0700///CM-1305///CS10458///MCULE-3552865301///RP01111///AC-14309///AJ-34942///AK-27814///BC207540///BR-27814///HE030322///KB-43823///SC-28824///SY013189///AB0003725///DB-013296///LS-109683///ST2412107///TR-017071///4CH-006680///AM20070237///FT-0647493///W6322///2-Pyridinecarboxylic acid, 5-methyl- (9CI)///M67425///S-3995///5-22-02-00333 (Beilstein Handbook Reference)///I02-0937",null,45313,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",{"$nulls":5},"CPD-9149",137.047678464,"5-Methylpicolinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",0,1,0,199575,"http://pubchem.ncbi.nlm.nih.gov/compound/199575","metacyc","5-Methylpicolinic acid///5-Methylpyridine-2-carboxylic acid///4434-13-3///5-Methyl-2-pyridinecarboxylic acid///Picolinic acid, 5-methyl-///5-Methylpyridine-2-carboxylicacid///SBB052876///2-Pyridinecarboxylic acid, 5-methyl-///BRN 0112043///5-methylpicolic acid///PubChem22648///ACMC-1AO0V///AC1L57NP///5-METHYLPICOLINICACID///SCHEMBL82620///CTK1D5971///HWMYXZFRJDEBKC-UHFFFAOYSA-N///ACT03808///ZINC2383150///5-methyl-pyridine-2-carboxylic acid///2-Pyridinecarboxylicacid, 5-methyl-///ANW-30092///MFCD01704358///AKOS012258416///AB09798///CG-0700///CM-1305///CS10458///MCULE-3552865301///RP01111///AC-14309///AJ-34942///AK-27814///BC207540///BR-27814///HE030322///KB-43823///SC-28824///SY013189///AB0003725///DB-013296///LS-109683///ST2412107///TR-017071///4CH-006680///AM20070237///FT-0647493///W6322///2-Pyridinecarboxylic acid, 5-methyl- (9CI)///M67425///S-3995///5-22-02-00333 (Beilstein Handbook Reference)///I02-0937",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.3336611,411257.59375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.181655883789062, 1481.2904052734375), (51.198444366455078, 1431.5150146484375), (53.1622314453125, 1411.8677978515625), (55.935188293457031, 1934.0478515625), (56.943061828613281, 8742.240234375), (56.965644836425781, 3022.21923828125), (58.689430236816406, 1329.950439453125), (58.943546295166016, 1656.652587890625), (71.952644348144531, 1714.01171875), (72.937995910644531, 18052.375), (73.938278198242188, 2029.0836181640625), (74.953514099121094, 4059.793701171875), (84.96044921875, 184579.0), (86.490493774414062, 1610.265380859375), (88.932807922363281, 2397.5654296875), (90.948356628417969, 53814.890625), (91.054977416992188, 2830.574951171875), (91.940780639648438, 1911.029052734375), (91.948966979980469, 11998.07421875), (92.050033569335938, 2419.19677734375), (92.947479248046875, 2098.47509765625), (93.070426940917969, 2538.254638671875), (95.049949645996094, 13569.9384765625), (97.00787353515625, 1840.476806640625), (102.97084045410156, 33723.5390625), (106.94297790527344, 3030.904296875), (107.90985870361328, 1622.736083984375), (108.95877075195312, 13851.142578125), (110.060302734375, 13761.4921875), (111.04464721679688, 2115.568359375), (112.60477447509766, 1461.183349609375), (118.94302368164062, 15559.591796875), (120.04486083984375, 25367.48046875), (120.98135375976562, 11917.68359375), (121.02879333496094, 159458.796875), (122.031982421875, 3042.1962890625), (135.52571105957031, 1539.7196044921875), (136.95376586914062, 13183.7080078125), (137.05984497070312, 3000.734375), (137.10783386230469, 2309.56396484375), (137.95654296875, 1558.36376953125), (138.01771545410156, 1848.847412109375), (138.03466796875, 14351.1630859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QXSAKPUBHTZHKW-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.028696534159,"QXSAKPUBHTZHKW-UHFFFAOYSA-N",104153,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",{"$nulls":5},"CPD-17684",137.047678464,"4-Hydroxybenzamide","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",0,1,0,65052,"http://pubchem.ncbi.nlm.nih.gov/compound/65052","metacyc","4-Hydroxybenzamide///619-57-8///p-Hydroxybenzamide///Benzamide, 4-hydroxy-///4-Hydroxy-benzamide///CHEMBL123617///QXSAKPUBHTZHKW-UHFFFAOYSA-N///4-hydroxy benzamide///SBB058350///4-Hydroxybenzamide (p-Hydroxybenzamide)///41911-58-4///1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-HYDROXYPHENYL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE///4-oxidanylbenzamide///ZINC00157088///ACMC-1APVC///para-hydroxybenzoic amide///p-Hydroxyphenyl acetamide///AC1Q4ZDX///para-hydroxy benzoic amide///AC1L22HG///UNII-9OU5YD093J///Oprea1_692786///SCHEMBL162830///270253_ALDRICH///9OU5YD093J///SCHEMBL10792133///CTK2F7050///ZINC157088///EINECS 210-602-7///4-HYDROXY-BENZOIC ACID,AMIDE///ANW-34012///BDBM50106201///MFCD00007997///NSC524134///AKOS000121433///MCULE-2259075244///NSC 524134///NSC-524134///AJ-14878///AK-64212///AK151255///AN-46664///BC219028///KB-86414///OR000776///OR269360///ZB006549///AB1004383///AI3-15540///DB-054032",null,104153,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",{"$nulls":5},"CPD-17684",137.047678464,"4-Hydroxybenzamide","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",0,1,0,65052,"http://pubchem.ncbi.nlm.nih.gov/compound/65052","metacyc","4-Hydroxybenzamide///619-57-8///p-Hydroxybenzamide///Benzamide, 4-hydroxy-///4-Hydroxy-benzamide///CHEMBL123617///QXSAKPUBHTZHKW-UHFFFAOYSA-N///4-hydroxy benzamide///SBB058350///4-Hydroxybenzamide (p-Hydroxybenzamide)///41911-58-4///1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-HYDROXYPHENYL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE///4-oxidanylbenzamide///ZINC00157088///ACMC-1APVC///para-hydroxybenzoic amide///p-Hydroxyphenyl acetamide///AC1Q4ZDX///para-hydroxy benzoic amide///AC1L22HG///UNII-9OU5YD093J///Oprea1_692786///SCHEMBL162830///270253_ALDRICH///9OU5YD093J///SCHEMBL10792133///CTK2F7050///ZINC157088///EINECS 210-602-7///4-HYDROXY-BENZOIC ACID,AMIDE///ANW-34012///BDBM50106201///MFCD00007997///NSC524134///AKOS000121433///MCULE-2259075244///NSC 524134///NSC-524134///AJ-14878///AK-64212///AK151255///AN-46664///BC219028///KB-86414///OR000776///OR269360///ZB006549///AB1004383///AI3-15540///DB-054032",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.3336611,411257.59375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.181655883789062, 1481.2904052734375), (51.198444366455078, 1431.5150146484375), (53.1622314453125, 1411.8677978515625), (55.935188293457031, 1934.0478515625), (56.943061828613281, 8742.240234375), (56.965644836425781, 3022.21923828125), (58.689430236816406, 1329.950439453125), (58.943546295166016, 1656.652587890625), (71.952644348144531, 1714.01171875), (72.937995910644531, 18052.375), (73.938278198242188, 2029.0836181640625), (74.953514099121094, 4059.793701171875), (84.96044921875, 184579.0), (86.490493774414062, 1610.265380859375), (88.932807922363281, 2397.5654296875), (90.948356628417969, 53814.890625), (91.054977416992188, 2830.574951171875), (91.940780639648438, 1911.029052734375), (91.948966979980469, 11998.07421875), (92.050033569335938, 2419.19677734375), (92.947479248046875, 2098.47509765625), (93.070426940917969, 2538.254638671875), (95.049949645996094, 13569.9384765625), (97.00787353515625, 1840.476806640625), (102.97084045410156, 33723.5390625), (106.94297790527344, 3030.904296875), (107.90985870361328, 1622.736083984375), (108.95877075195312, 13851.142578125), (110.060302734375, 13761.4921875), (111.04464721679688, 2115.568359375), (112.60477447509766, 1461.183349609375), (118.94302368164062, 15559.591796875), (120.04486083984375, 25367.48046875), (120.98135375976562, 11917.68359375), (121.02879333496094, 159458.796875), (122.031982421875, 3042.1962890625), (135.52571105957031, 1539.7196044921875), (136.95376586914062, 13183.7080078125), (137.05984497070312, 3000.734375), (137.10783386230469, 2309.56396484375), (137.95654296875, 1558.36376953125), (138.01771545410156, 1848.847412109375), (138.03466796875, 14351.1630859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LMGGPKYAWHDOLR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0290919216071,"LMGGPKYAWHDOLR-UHFFFAOYSA-N",68885,"CHEBI:78237","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78237","A hydroxybenzaldehyde that is 4-hydroxybenzaldehyde bearing an additional amino substituent at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N",{"$nulls":5},"CPD-7367",137.047678464,"3-amino-4-hydroxybenzaldehyde","InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N",0,1,0,11521082,"http://pubchem.ncbi.nlm.nih.gov/compound/11521082","chebi///metacyc","3-amino-4-hydroxybenzaldehyde///163036-58-6///SCHEMBL79952///CHEBI:78237///ZINC36225078///AKOS006339713///MB13575///AK342729///OR038409",null,68885,"CHEBI:78237","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78237","A hydroxybenzaldehyde that is 4-hydroxybenzaldehyde bearing an additional amino substituent at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N",{"$nulls":5},"CPD-7367",137.047678464,"3-amino-4-hydroxybenzaldehyde","InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N",0,1,0,11521082,"http://pubchem.ncbi.nlm.nih.gov/compound/11521082","chebi///metacyc","3-amino-4-hydroxybenzaldehyde///163036-58-6///SCHEMBL79952///CHEBI:78237///ZINC36225078///AKOS006339713///MB13575///AK342729///OR038409",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.3336611,411257.59375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.181655883789062, 1481.2904052734375), (51.198444366455078, 1431.5150146484375), (53.1622314453125, 1411.8677978515625), (55.935188293457031, 1934.0478515625), (56.943061828613281, 8742.240234375), (56.965644836425781, 3022.21923828125), (58.689430236816406, 1329.950439453125), (58.943546295166016, 1656.652587890625), (71.952644348144531, 1714.01171875), (72.937995910644531, 18052.375), (73.938278198242188, 2029.0836181640625), (74.953514099121094, 4059.793701171875), (84.96044921875, 184579.0), (86.490493774414062, 1610.265380859375), (88.932807922363281, 2397.5654296875), (90.948356628417969, 53814.890625), (91.054977416992188, 2830.574951171875), (91.940780639648438, 1911.029052734375), (91.948966979980469, 11998.07421875), (92.050033569335938, 2419.19677734375), (92.947479248046875, 2098.47509765625), (93.070426940917969, 2538.254638671875), (95.049949645996094, 13569.9384765625), (97.00787353515625, 1840.476806640625), (102.97084045410156, 33723.5390625), (106.94297790527344, 3030.904296875), (107.90985870361328, 1622.736083984375), (108.95877075195312, 13851.142578125), (110.060302734375, 13761.4921875), (111.04464721679688, 2115.568359375), (112.60477447509766, 1461.183349609375), (118.94302368164062, 15559.591796875), (120.04486083984375, 25367.48046875), (120.98135375976562, 11917.68359375), (121.02879333496094, 159458.796875), (122.031982421875, 3042.1962890625), (135.52571105957031, 1539.7196044921875), (136.95376586914062, 13183.7080078125), (137.05984497070312, 3000.734375), (137.10783386230469, 2309.56396484375), (137.95654296875, 1558.36376953125), (138.01771545410156, 1848.847412109375), (138.03466796875, 14351.1630859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GDACOBAFWPGBOL-OWOJBTEDSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",4.26871266651E-3,"GDACOBAFWPGBOL-OWOJBTEDSA-N",171162,null,null,"No description","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+","GDACOBAFWPGBOL-OWOJBTEDSA-N",{"$nulls":6},137.047678464,"Untitled","InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)","GDACOBAFWPGBOL-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+","GDACOBAFWPGBOL-OWOJBTEDSA-N",0,0,0,{"$nulls":5},171162,null,null,"No description","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+","GDACOBAFWPGBOL-OWOJBTEDSA-N",{"$nulls":6},137.047678464,"Untitled","InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)","GDACOBAFWPGBOL-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+","GDACOBAFWPGBOL-OWOJBTEDSA-N",0,0,0,{"$nulls":5},704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.3336611,411257.59375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.181655883789062, 1481.2904052734375), (51.198444366455078, 1431.5150146484375), (53.1622314453125, 1411.8677978515625), (55.935188293457031, 1934.0478515625), (56.943061828613281, 8742.240234375), (56.965644836425781, 3022.21923828125), (58.689430236816406, 1329.950439453125), (58.943546295166016, 1656.652587890625), (71.952644348144531, 1714.01171875), (72.937995910644531, 18052.375), (73.938278198242188, 2029.0836181640625), (74.953514099121094, 4059.793701171875), (84.96044921875, 184579.0), (86.490493774414062, 1610.265380859375), (88.932807922363281, 2397.5654296875), (90.948356628417969, 53814.890625), (91.054977416992188, 2830.574951171875), (91.940780639648438, 1911.029052734375), (91.948966979980469, 11998.07421875), (92.050033569335938, 2419.19677734375), (92.947479248046875, 2098.47509765625), (93.070426940917969, 2538.254638671875), (95.049949645996094, 13569.9384765625), (97.00787353515625, 1840.476806640625), (102.97084045410156, 33723.5390625), (106.94297790527344, 3030.904296875), (107.90985870361328, 1622.736083984375), (108.95877075195312, 13851.142578125), (110.060302734375, 13761.4921875), (111.04464721679688, 2115.568359375), (112.60477447509766, 1461.183349609375), (118.94302368164062, 15559.591796875), (120.04486083984375, 25367.48046875), (120.98135375976562, 11917.68359375), (121.02879333496094, 159458.796875), (122.031982421875, 3042.1962890625), (135.52571105957031, 1539.7196044921875), (136.95376586914062, 13183.7080078125), (137.05984497070312, 3000.734375), (137.10783386230469, 2309.56396484375), (137.95654296875, 1558.36376953125), (138.01771545410156, 1848.847412109375), (138.03466796875, 14351.1630859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QZYHIOPPLUPUJF-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000635318075518,"QZYHIOPPLUPUJF-UHFFFAOYSA-N",104829,"CHEBI:39931","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39931","A mononitrotoluene carrying a nitro group at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",null,"C19486","http://www.genome.jp/dbget-bin/www_bget?C19486",null,null,"3-NITROTOLUENE",137.047678464,"3-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",0,1,0,7422,"http://pubchem.ncbi.nlm.nih.gov/compound/7422","chebi///metacyc","3-Nitrotoluene///1-Methyl-3-nitrobenzene///m-Nitrotoluene///99-08-1///3-Nitrotoluol///Benzene, 1-methyl-3-nitro-///Toluene, m-nitro-///m-Methylnitrobenzene///3-Methylnitrobenzene///m-Nitrotoluol///meta-Nitrotoluol///1-methyl-3-nitro-benzene///Nitrotoluene, m-///Nitrotoluene, m-isomer///CCRIS 2312///CHEMBL114059///CHEBI:39931///HSDB 2937///QZYHIOPPLUPUJF-UHFFFAOYSA-N///NSC 9578///EINECS 202-728-6///DSSTox_CID_1831///DSSTox_RID_76354///DSSTox_GSID_21831///CAS-99-08-1///3NT///m-nitro toluene///AC1Q5ATZ///3-Methyl-1-nitrobenzene///AC1L1OQ7///NSC 9578 (Related)///WLN: WNR C1///SCHEMBL92055///N27314_ALDRICH///MLS001055494///UNII-29A9W826KQ///442394_SUPELCO///45986_RIEDEL///m-Nitrotoluene, liquid or solid///SCHEMBL10731554///45986_FLUKA///74070_FLUKA///CTK3J2824///NSC9578///29A9W826KQ///HMS3039H14///LTBB002341///ACMC-209796///NSC-9578///ZINC1700066",null,104829,"CHEBI:39931","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39931","A mononitrotoluene carrying a nitro group at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",null,"C19486","http://www.genome.jp/dbget-bin/www_bget?C19486",null,null,"3-NITROTOLUENE",137.047678464,"3-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",0,1,0,7422,"http://pubchem.ncbi.nlm.nih.gov/compound/7422","chebi///metacyc","3-Nitrotoluene///1-Methyl-3-nitrobenzene///m-Nitrotoluene///99-08-1///3-Nitrotoluol///Benzene, 1-methyl-3-nitro-///Toluene, m-nitro-///m-Methylnitrobenzene///3-Methylnitrobenzene///m-Nitrotoluol///meta-Nitrotoluol///1-methyl-3-nitro-benzene///Nitrotoluene, m-///Nitrotoluene, m-isomer///CCRIS 2312///CHEMBL114059///CHEBI:39931///HSDB 2937///QZYHIOPPLUPUJF-UHFFFAOYSA-N///NSC 9578///EINECS 202-728-6///DSSTox_CID_1831///DSSTox_RID_76354///DSSTox_GSID_21831///CAS-99-08-1///3NT///m-nitro toluene///AC1Q5ATZ///3-Methyl-1-nitrobenzene///AC1L1OQ7///NSC 9578 (Related)///WLN: WNR C1///SCHEMBL92055///N27314_ALDRICH///MLS001055494///UNII-29A9W826KQ///442394_SUPELCO///45986_RIEDEL///m-Nitrotoluene, liquid or solid///SCHEMBL10731554///45986_FLUKA///74070_FLUKA///CTK3J2824///NSC9578///29A9W826KQ///HMS3039H14///LTBB002341///ACMC-209796///NSC-9578///ZINC1700066",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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18052.375), (73.938278198242188, 2029.0836181640625), (74.953514099121094, 4059.793701171875), (84.96044921875, 184579.0), (86.490493774414062, 1610.265380859375), (88.932807922363281, 2397.5654296875), (90.948356628417969, 53814.890625), (91.054977416992188, 2830.574951171875), (91.940780639648438, 1911.029052734375), (91.948966979980469, 11998.07421875), (92.050033569335938, 2419.19677734375), (92.947479248046875, 2098.47509765625), (93.070426940917969, 2538.254638671875), (95.049949645996094, 13569.9384765625), (97.00787353515625, 1840.476806640625), (102.97084045410156, 33723.5390625), (106.94297790527344, 3030.904296875), (107.90985870361328, 1622.736083984375), (108.95877075195312, 13851.142578125), (110.060302734375, 13761.4921875), (111.04464721679688, 2115.568359375), (112.60477447509766, 1461.183349609375), (118.94302368164062, 15559.591796875), (120.04486083984375, 25367.48046875), (120.98135375976562, 11917.68359375), (121.02879333496094, 159458.796875), (122.031982421875, 3042.1962890625), (135.52571105957031, 1539.7196044921875), (136.95376586914062, 13183.7080078125), (137.05984497070312, 3000.734375), (137.10783386230469, 2309.56396484375), (137.95654296875, 1558.36376953125), (138.01771545410156, 1848.847412109375), (138.03466796875, 14351.1630859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ALYNCZNDIQEVRV-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0271196062128,"ALYNCZNDIQEVRV-UHFFFAOYSA-N",3558,"CHEBI:30753///CHEBI:17836","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30753///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17836","An  aromatic amino-acid anion that is the conjugate base of 4-aminobenzoic acid.///An aminobenzoic acid in which the amino group is para to the carboxy group.","C7H7NO2","HMDB01392","http://www.hmdb.ca/metabolites/HMDB01392",null,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",null,"C00568","http://www.genome.jp/dbget-bin/www_bget?C00568",null,null,"P-AMINO-BENZOATE",137.047678464,"4-aminobenzoic acid","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",0,1,0,978,"http://pubchem.ncbi.nlm.nih.gov/compound/978","chebi///msmls///wikidata///metacyc///hmdb","4-aminobenzoic acid///p-aminobenzoic acid///150-13-0///PABA///para-aminobenzoic acid///Vitamin BX///Hachemina///Paraminol///Sunbrella///p-Carboxyaniline///4-Carboxyaniline///Pabacyd///Pabafilm///Pabamine///Paranate///Amben///p-Carboxyphenylamine///Potaba///Romavit///Bacterial vitamin H1///Vitamin H'///Anticanitic vitamin///Benzoic acid, 4-amino-///1-Amino-4-carboxybenzene///Chromotrichia factor///RVPaba Lipstick///Papacidum///Rvpaba///Trichochromogenic factor///Anti-chromotrichia factor///Pabagel///Pabanol///Acidum paraminobenzoicum///Benzoic acid, p-amino-///ABEE///Kyselina p-aminobenzoova///para-aminobenzoate///Anticantic vitamin///Vitamin H1///p-Aminobenzoesaeure///4-Aminobenzoesaeure///4-Carboxyphenylamine///p-amino-Benzoic acid///Acido p-aminobenzoico///PAB///4-AMINO-BENZOIC ACID///gamma-Aminobenzoic acid///benzoic acid, 4-amino///Caswell No. 033B///Actipol///Aniline-4-carboxylic acid///gamma-Aminobenzoate///Trochromogenic factor///4-Amino benzoic acid///Acido p-aminobenzoico [Italian]///Aniline-4-carboxylate///CHEBI:30753///Kyselina p-aminobenzoova [Czech]///Antichromotrichia factor///P-AMINO-BENZOATE///UNII-TL2TJE8QTX///Aminobenzoic acid (USP)///.gamma.-Aminobenzoic acid///CHEMBL542///EPA Pesticide Chemical Code 233300///BRN 0471605///AI3-02436///AMINOBENZOIC ACID, PARA///CCRIS 6209///HSDB 6840///Vitamin-?Bx///ALYNCZNDIQEVRV-UHFFFAOYSA-N///NSC 7627///Vitamin-?H1///EINECS 205-753-0///SBB058665///NCGC00091051-01///Aminobenzoic acid [USP]///DSSTox_CID_4466///DSSTox_RID_77411///DSSTox_GSID_24466///C7H6KNO2///CAS-150-13-0///SMR000471833///p-carboxy aniline///4-aminobenzoicacid///Aminobenzoate Acid///4-aminobenzoic-acid///p-amino benzoic acid///PubChem13422///Spectrum_000036///RVPaba lipstick (TN)///TL2TJE8QTX///AC1L1AGH///Spectrum2_000123///Spectrum3_000294///Spectrum4_000142///Spectrum5_000778///ACMC-209d3t///bmse000066///bmse000887///bmse000916///Epitope ID:115017///AMINOBENZOIC-4 ACID///AC1Q51TY///SCHEMBL8249///H-4-ABZ-OH///Oprea1_221096///BSPBio_001828///KBioGR_000584///KBioSS_000396///ZINC920///KSC176C0R///MLS001066325///MLS001335919///MLS001335920///A9878_SIGMA///BIDD:ER0375///DivK1c_000783///SPBio_000166///PARA AMINO BENZOIC ACID///100536_ALDRICH///429767_ALDRICH///442401_SUPELCO///RARECHEM AL BO 0238///component of Presun (Salt/Mix)///SCHEMBL13232108///06940_FLUKA///CTK0H6108///HMDB01392///KBio1_000783///KBio2_000396///KBio2_002964///KBio2_005532///KBio3_001328///PABA; Vitamin Bx; Vitamin H1///NSC7627///NINDS_000783///OTAVA-BB 1509951///150-13-0 4-aminobenzoic acid///HMS2269E10///LABOTEST-BB LTBB000459///WT266///ACN-S002281///ACT09225///HY-B1008///NSC-7627///Tox21_111069///Tox21_201702///Tox21_300087///ANW-21255///BDBM50145829///LABOTEST-BB LT03328355///LS-873///MFCD00007894///STK397441///AKOS000118983///Tox21_111069_1///AM86626///AN-8338///AS00762///CS-4505///DB02362///MCULE-3535374816///RP20337///RP20341///TRA0043379///IDI1_000783///NCGC00091051-02///NCGC00091051-03///NCGC00091051-04///NCGC00253923-01///NCGC00259251-01///4CN-1246///AC-11504///AJ-07938///AK-41178///BC227499///KB-36496///NCI60_041683///OR033996///OR343012///AB1002526///DB-028695///Sodium Aminobenzoate (4-Aminobenzoic 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group.","C7H7NO2","HMDB01392","http://www.hmdb.ca/metabolites/HMDB01392",null,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",null,"C00568","http://www.genome.jp/dbget-bin/www_bget?C00568",null,null,"P-AMINO-BENZOATE",137.047678464,"4-aminobenzoic acid","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",0,1,0,978,"http://pubchem.ncbi.nlm.nih.gov/compound/978","chebi///msmls///wikidata///metacyc///hmdb","4-aminobenzoic acid///p-aminobenzoic acid///150-13-0///PABA///para-aminobenzoic acid///Vitamin BX///Hachemina///Paraminol///Sunbrella///p-Carboxyaniline///4-Carboxyaniline///Pabacyd///Pabafilm///Pabamine///Paranate///Amben///p-Carboxyphenylamine///Potaba///Romavit///Bacterial vitamin H1///Vitamin H'///Anticanitic vitamin///Benzoic acid, 4-amino-///1-Amino-4-carboxybenzene///Chromotrichia factor///RVPaba Lipstick///Papacidum///Rvpaba///Trichochromogenic factor///Anti-chromotrichia factor///Pabagel///Pabanol///Acidum paraminobenzoicum///Benzoic acid, p-amino-///ABEE///Kyselina p-aminobenzoova///para-aminobenzoate///Anticantic vitamin///Vitamin H1///p-Aminobenzoesaeure///4-Aminobenzoesaeure///4-Carboxyphenylamine///p-amino-Benzoic acid///Acido p-aminobenzoico///PAB///4-AMINO-BENZOIC ACID///gamma-Aminobenzoic acid///benzoic acid, 4-amino///Caswell No. 033B///Actipol///Aniline-4-carboxylic acid///gamma-Aminobenzoate///Trochromogenic factor///4-Amino benzoic acid///Acido p-aminobenzoico [Italian]///Aniline-4-carboxylate///CHEBI:30753///Kyselina p-aminobenzoova [Czech]///Antichromotrichia factor///P-AMINO-BENZOATE///UNII-TL2TJE8QTX///Aminobenzoic acid (USP)///.gamma.-Aminobenzoic acid///CHEMBL542///EPA Pesticide Chemical Code 233300///BRN 0471605///AI3-02436///AMINOBENZOIC ACID, PARA///CCRIS 6209///HSDB 6840///Vitamin-?Bx///ALYNCZNDIQEVRV-UHFFFAOYSA-N///NSC 7627///Vitamin-?H1///EINECS 205-753-0///SBB058665///NCGC00091051-01///Aminobenzoic acid [USP]///DSSTox_CID_4466///DSSTox_RID_77411///DSSTox_GSID_24466///C7H6KNO2///CAS-150-13-0///SMR000471833///p-carboxy aniline///4-aminobenzoicacid///Aminobenzoate Acid///4-aminobenzoic-acid///p-amino benzoic acid///PubChem13422///Spectrum_000036///RVPaba lipstick (TN)///TL2TJE8QTX///AC1L1AGH///Spectrum2_000123///Spectrum3_000294///Spectrum4_000142///Spectrum5_000778///ACMC-209d3t///bmse000066///bmse000887///bmse000916///Epitope ID:115017///AMINOBENZOIC-4 ACID///AC1Q51TY///SCHEMBL8249///H-4-ABZ-OH///Oprea1_221096///BSPBio_001828///KBioGR_000584///KBioSS_000396///ZINC920///KSC176C0R///MLS001066325///MLS001335919///MLS001335920///A9878_SIGMA///BIDD:ER0375///DivK1c_000783///SPBio_000166///PARA AMINO BENZOIC ACID///100536_ALDRICH///429767_ALDRICH///442401_SUPELCO///RARECHEM AL BO 0238///component of Presun (Salt/Mix)///SCHEMBL13232108///06940_FLUKA///CTK0H6108///HMDB01392///KBio1_000783///KBio2_000396///KBio2_002964///KBio2_005532///KBio3_001328///PABA; Vitamin Bx; Vitamin H1///NSC7627///NINDS_000783///OTAVA-BB 1509951///150-13-0 4-aminobenzoic acid///HMS2269E10///LABOTEST-BB LTBB000459///WT266///ACN-S002281///ACT09225///HY-B1008///NSC-7627///Tox21_111069///Tox21_201702///Tox21_300087///ANW-21255///BDBM50145829///LABOTEST-BB LT03328355///LS-873///MFCD00007894///STK397441///AKOS000118983///Tox21_111069_1///AM86626///AN-8338///AS00762///CS-4505///DB02362///MCULE-3535374816///RP20337///RP20341///TRA0043379///IDI1_000783///NCGC00091051-02///NCGC00091051-03///NCGC00091051-04///NCGC00253923-01///NCGC00259251-01///4CN-1246///AC-11504///AJ-07938///AK-41178///BC227499///KB-36496///NCI60_041683///OR033996///OR343012///AB1002526///DB-028695///Sodium Aminobenzoate (4-Aminobenzoic Acid)///ST2411106///TL8001088///TR-032893///A0269///FT-0617557///ST50632536///3297-EP2308861A1///3297-EP2308868A1///3297-EP2311809A1///6761-EP1441224A2///6761-EP2295402A2///C00568///D02456///Q-9193///48316-EP2281563A1///48316-EP2308874A1///48316-EP2311494A1///3B4-0133///I01-2046///Q-200432///T6060463///F2191-0259///4A5E7DD8-8A22-4642-86BF-05B778C0C78E///InChI=1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10///8014-65-1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.3336611,411257.59375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.181655883789062, 1481.2904052734375), (51.198444366455078, 1431.5150146484375), (53.1622314453125, 1411.8677978515625), (55.935188293457031, 1934.0478515625), (56.943061828613281, 8742.240234375), (56.965644836425781, 3022.21923828125), (58.689430236816406, 1329.950439453125), (58.943546295166016, 1656.652587890625), (71.952644348144531, 1714.01171875), (72.937995910644531, 18052.375), (73.938278198242188, 2029.0836181640625), (74.953514099121094, 4059.793701171875), (84.96044921875, 184579.0), (86.490493774414062, 1610.265380859375), (88.932807922363281, 2397.5654296875), (90.948356628417969, 53814.890625), (91.054977416992188, 2830.574951171875), (91.940780639648438, 1911.029052734375), (91.948966979980469, 11998.07421875), (92.050033569335938, 2419.19677734375), (92.947479248046875, 2098.47509765625), (93.070426940917969, 2538.254638671875), (95.049949645996094, 13569.9384765625), (97.00787353515625, 1840.476806640625), (102.97084045410156, 33723.5390625), (106.94297790527344, 3030.904296875), (107.90985870361328, 1622.736083984375), (108.95877075195312, 13851.142578125), (110.060302734375, 13761.4921875), (111.04464721679688, 2115.568359375), (112.60477447509766, 1461.183349609375), (118.94302368164062, 15559.591796875), (120.04486083984375, 25367.48046875), (120.98135375976562, 11917.68359375), (121.02879333496094, 159458.796875), (122.031982421875, 3042.1962890625), (135.52571105957031, 1539.7196044921875), (136.95376586914062, 13183.7080078125), (137.05984497070312, 3000.734375), (137.10783386230469, 2309.56396484375), (137.95654296875, 1558.36376953125), (138.01771545410156, 1848.847412109375), (138.03466796875, 14351.1630859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WGNUNYPERJMVRM-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00445227123276,"WGNUNYPERJMVRM-UHFFFAOYSA-N",133793,"CHEBI:86390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86390","A monocarboxylic acid that is acetic acid substituted by a (pyridin-3-yl) group. It is a metabolite of nicotine and other tobacco alkaloids.","C7H7NO2","HMDB01538","http://www.hmdb.ca/metabolites/HMDB01538",null,"InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",{"$nulls":5},"3-PYRIDYLACETIC-ACID",137.047678464,"3-pyridineacetic acid","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",0,1,0,108,"http://pubchem.ncbi.nlm.nih.gov/compound/108","chebi///metacyc///hmdb","3-pyridineacetic acid///3-pyridylacetic acid///501-81-5///2-(pyridin-3-yl)acetic acid///piridil///coletin///lessterol///lioxone///minedil///toneon///Piristerol///2-(3-pyridyl)acetic acid///pyridin-3-ylacetic acid///pyridine-3-acetic acid///2-pyridin-3-ylacetic acid///homonicotinic acid///3-Pyridylaceticacid///alpha-(3-Pyridyl)acetic acid///Pyridin-3-ylacetate///3-pyridylacetate///3-pyridyl acetic acid///3-Carboxymethylpyridine///a-(3-Pyridyl)acetate///2-(3-Pyridyl)acetate///NSC70769///alpha-(3-Pyridyl)acetate///2-(Pyridin-3-yl)acetate///a-(3-Pyridyl)acetic acid///(pyridin-3-yl)acetic acid///CHEBI:86390///3-Pyridineacetic acid HCl///WGNUNYPERJMVRM-UHFFFAOYSA-N///NSC 70769///NSC-70769///SBB005848///3-Pyridylaceticacidhydrochloride///13445-43-7///3-PYRIDINEACETIC ACID,SODIUM SALT (1:1)///3-Pyridinylacetic acid///3-pyridine-acetic acid///3-Pyridine acetic acid///ACMC-1ATTG///AC1Q5VJZ///(3-pyridinyl)acetic acid///pyridin-3-yl-acetic acid///3-(Carboxymethyl)pyridine///3-Pyridinylacetic acid #///AC1L18HX///AC1Q74ZD///NCIStruc1_001832",null,133793,"CHEBI:86390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86390","A monocarboxylic acid that is acetic acid substituted by a (pyridin-3-yl) group. It is a metabolite of nicotine and other tobacco alkaloids.","C7H7NO2","HMDB01538","http://www.hmdb.ca/metabolites/HMDB01538",null,"InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",{"$nulls":5},"3-PYRIDYLACETIC-ACID",137.047678464,"3-pyridineacetic acid","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",0,1,0,108,"http://pubchem.ncbi.nlm.nih.gov/compound/108","chebi///metacyc///hmdb","3-pyridineacetic acid///3-pyridylacetic acid///501-81-5///2-(pyridin-3-yl)acetic acid///piridil///coletin///lessterol///lioxone///minedil///toneon///Piristerol///2-(3-pyridyl)acetic acid///pyridin-3-ylacetic acid///pyridine-3-acetic acid///2-pyridin-3-ylacetic acid///homonicotinic acid///3-Pyridylaceticacid///alpha-(3-Pyridyl)acetic acid///Pyridin-3-ylacetate///3-pyridylacetate///3-pyridyl acetic acid///3-Carboxymethylpyridine///a-(3-Pyridyl)acetate///2-(3-Pyridyl)acetate///NSC70769///alpha-(3-Pyridyl)acetate///2-(Pyridin-3-yl)acetate///a-(3-Pyridyl)acetic acid///(pyridin-3-yl)acetic acid///CHEBI:86390///3-Pyridineacetic acid HCl///WGNUNYPERJMVRM-UHFFFAOYSA-N///NSC 70769///NSC-70769///SBB005848///3-Pyridylaceticacidhydrochloride///13445-43-7///3-PYRIDINEACETIC ACID,SODIUM SALT (1:1)///3-Pyridinylacetic acid///3-pyridine-acetic acid///3-Pyridine acetic acid///ACMC-1ATTG///AC1Q5VJZ///(3-pyridinyl)acetic acid///pyridin-3-yl-acetic acid///3-(Carboxymethyl)pyridine///3-Pyridinylacetic acid #///AC1L18HX///AC1Q74ZD///NCIStruc1_001832",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.3336611,411257.59375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.181655883789062, 1481.2904052734375), (51.198444366455078, 1431.5150146484375), (53.1622314453125, 1411.8677978515625), (55.935188293457031, 1934.0478515625), (56.943061828613281, 8742.240234375), (56.965644836425781, 3022.21923828125), (58.689430236816406, 1329.950439453125), (58.943546295166016, 1656.652587890625), (71.952644348144531, 1714.01171875), (72.937995910644531, 18052.375), (73.938278198242188, 2029.0836181640625), (74.953514099121094, 4059.793701171875), (84.96044921875, 184579.0), (86.490493774414062, 1610.265380859375), (88.932807922363281, 2397.5654296875), (90.948356628417969, 53814.890625), (91.054977416992188, 2830.574951171875), (91.940780639648438, 1911.029052734375), (91.948966979980469, 11998.07421875), (92.050033569335938, 2419.19677734375), (92.947479248046875, 2098.47509765625), (93.070426940917969, 2538.254638671875), (95.049949645996094, 13569.9384765625), (97.00787353515625, 1840.476806640625), (102.97084045410156, 33723.5390625), (106.94297790527344, 3030.904296875), (107.90985870361328, 1622.736083984375), (108.95877075195312, 13851.142578125), (110.060302734375, 13761.4921875), (111.04464721679688, 2115.568359375), (112.60477447509766, 1461.183349609375), (118.94302368164062, 15559.591796875), (120.04486083984375, 25367.48046875), (120.98135375976562, 11917.68359375), (121.02879333496094, 159458.796875), (122.031982421875, 3042.1962890625), (135.52571105957031, 1539.7196044921875), (136.95376586914062, 13183.7080078125), (137.05984497070312, 3000.734375), (137.10783386230469, 2309.56396484375), (137.95654296875, 1558.36376953125), (138.01771545410156, 1848.847412109375), (138.03466796875, 14351.1630859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SKZKKFZAGNVIMN-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0095314036407,"SKZKKFZAGNVIMN-UHFFFAOYSA-N",114151,"CHEBI:32114","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32114","The simplest member of the class of salicylamides derived from salicylic acid.","C7H7NO2","HMDB15687","http://www.hmdb.ca/metabolites/HMDB15687",null,"InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",null,"D01811","http://www.genome.jp/dbget-bin/www_bget?D01811",null,null,"SALICYLAMIDE",137.047678464,"salicylamide","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",0,1,0,5147,"http://pubchem.ncbi.nlm.nih.gov/compound/5147","chebi///msmls///wikidata///metacyc///hmdb","salicylamide///2-Hydroxybenzamide///65-45-2///o-Hydroxybenzamide///Benzamide, 2-hydroxy-///Salicylic acid amide///2-Carbamoylphenol///2-Carboxamidophenol///Algiamida///Amidosal///Dolomide///Dropsprin///Eggosalil///Flarpirina///Morsarinas///Panithal///Raspberin///Salamide///Saliamid///Saliamin///Salizell///Serramida///Algamon///Allevin///Anamid///Andasol///Novecyl///Oramid///Salamid///Salicim///Salipur///Salrin///Salymid///Acket///Afko-Sal///Amid-Sal///Benzamide, o-hydroxy-///Salicilamida///Salicilamide///Salicylamidum///Salizell (VAN)///Benesal (VAN)///OHB///Salicilamide [DCIT]///Salicilamide [Italian]///Amid kyseliny salicylove///NSC 3115///UNII-EM8BM710ZC///Salicylamidum [INN-Latin]///H.P. 34",null,114151,"CHEBI:32114","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32114","The simplest member of the class of salicylamides derived from salicylic acid.","C7H7NO2","HMDB15687","http://www.hmdb.ca/metabolites/HMDB15687",null,"InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",null,"D01811","http://www.genome.jp/dbget-bin/www_bget?D01811",null,null,"SALICYLAMIDE",137.047678464,"salicylamide","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",0,1,0,5147,"http://pubchem.ncbi.nlm.nih.gov/compound/5147","chebi///msmls///wikidata///metacyc///hmdb","salicylamide///2-Hydroxybenzamide///65-45-2///o-Hydroxybenzamide///Benzamide, 2-hydroxy-///Salicylic acid amide///2-Carbamoylphenol///2-Carboxamidophenol///Algiamida///Amidosal///Dolomide///Dropsprin///Eggosalil///Flarpirina///Morsarinas///Panithal///Raspberin///Salamide///Saliamid///Saliamin///Salizell///Serramida///Algamon///Allevin///Anamid///Andasol///Novecyl///Oramid///Salamid///Salicim///Salipur///Salrin///Salymid///Acket///Afko-Sal///Amid-Sal///Benzamide, o-hydroxy-///Salicilamida///Salicilamide///Salicylamidum///Salizell (VAN)///Benesal (VAN)///OHB///Salicilamide [DCIT]///Salicilamide [Italian]///Amid kyseliny salicylove///NSC 3115///UNII-EM8BM710ZC///Salicylamidum [INN-Latin]///H.P. 34",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.3336611,411257.59375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.181655883789062, 1481.2904052734375), (51.198444366455078, 1431.5150146484375), (53.1622314453125, 1411.8677978515625), (55.935188293457031, 1934.0478515625), (56.943061828613281, 8742.240234375), (56.965644836425781, 3022.21923828125), (58.689430236816406, 1329.950439453125), (58.943546295166016, 1656.652587890625), (71.952644348144531, 1714.01171875), (72.937995910644531, 18052.375), (73.938278198242188, 2029.0836181640625), (74.953514099121094, 4059.793701171875), (84.96044921875, 184579.0), (86.490493774414062, 1610.265380859375), (88.932807922363281, 2397.5654296875), (90.948356628417969, 53814.890625), (91.054977416992188, 2830.574951171875), (91.940780639648438, 1911.029052734375), (91.948966979980469, 11998.07421875), (92.050033569335938, 2419.19677734375), (92.947479248046875, 2098.47509765625), (93.070426940917969, 2538.254638671875), (95.049949645996094, 13569.9384765625), (97.00787353515625, 1840.476806640625), (102.97084045410156, 33723.5390625), (106.94297790527344, 3030.904296875), (107.90985870361328, 1622.736083984375), (108.95877075195312, 13851.142578125), (110.060302734375, 13761.4921875), (111.04464721679688, 2115.568359375), (112.60477447509766, 1461.183349609375), (118.94302368164062, 15559.591796875), (120.04486083984375, 25367.48046875), (120.98135375976562, 11917.68359375), (121.02879333496094, 159458.796875), (122.031982421875, 3042.1962890625), (135.52571105957031, 1539.7196044921875), (136.95376586914062, 13183.7080078125), (137.05984497070312, 3000.734375), (137.10783386230469, 2309.56396484375), (137.95654296875, 1558.36376953125), (138.01771545410156, 1848.847412109375), (138.03466796875, 14351.1630859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZPTVNYMJQHSSEA-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000635318075518,"ZPTVNYMJQHSSEA-UHFFFAOYSA-N",155910,"CHEBI:35227","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35227","A mononitrotoluene that consists of toluene bearing a nitro substituent at the 4-position.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",null,"C14394","http://www.genome.jp/dbget-bin/www_bget?C14394",null,null,"CPD-701",137.047678464,"4-NITROTOLUENE","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",0,1,0,7473,"http://pubchem.ncbi.nlm.nih.gov/compound/7473","chebi///wikidata///metacyc","4-NITROTOLUENE///1-Methyl-4-nitrobenzene///p-Nitrotoluene///99-99-0///4-Methylnitrobenzene///4-Nitrotoluol///Benzene, 1-methyl-4-nitro-///Toluene, p-nitro-///p-Methylnitrobenzene///para-Nitrotoluol///Nitrotoluene, p-///Nitrotoluene, p-isomer///NCI-C60537///Nitrotoluenos [Spanish]///NSC 9579///1-methyl-4-nitro-benzene///CCRIS 2313///CHEMBL155320///CHEBI:35227///HSDB 1158///ZPTVNYMJQHSSEA-UHFFFAOYSA-N///NCI 9579///EINECS 202-808-0///AI3-15394///DSSTox_CID_3792///DSSTox_RID_77192///DSSTox_GSID_23792///CAS-99-99-0///Nitrotoluenos///para-nitrotoluene///p-nitrophenylmethane///ACMC-209sep///AC1L1OUA///AC1Q5ASD///UNII-E88IMG14EX///WLN: WNR D1///E88IMG14EX///SCHEMBL73252///N27322_ALDRICH///MLS001055386///BIDD:ER0243///LS-5///SCHEMBL7147554///p-Nitrotoluene, liquid or solid///SCHEMBL14468668///CTK3J2825///NSC9579///2-METHYL-5-NITRO BENZENE///HMS3039N17///LABOTEST-BB LTBB002342",null,155910,"CHEBI:35227","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35227","A mononitrotoluene that consists of toluene bearing a nitro substituent at the 4-position.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",null,"C14394","http://www.genome.jp/dbget-bin/www_bget?C14394",null,null,"CPD-701",137.047678464,"4-NITROTOLUENE","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",0,1,0,7473,"http://pubchem.ncbi.nlm.nih.gov/compound/7473","chebi///wikidata///metacyc","4-NITROTOLUENE///1-Methyl-4-nitrobenzene///p-Nitrotoluene///99-99-0///4-Methylnitrobenzene///4-Nitrotoluol///Benzene, 1-methyl-4-nitro-///Toluene, p-nitro-///p-Methylnitrobenzene///para-Nitrotoluol///Nitrotoluene, p-///Nitrotoluene, p-isomer///NCI-C60537///Nitrotoluenos [Spanish]///NSC 9579///1-methyl-4-nitro-benzene///CCRIS 2313///CHEMBL155320///CHEBI:35227///HSDB 1158///ZPTVNYMJQHSSEA-UHFFFAOYSA-N///NCI 9579///EINECS 202-808-0///AI3-15394///DSSTox_CID_3792///DSSTox_RID_77192///DSSTox_GSID_23792///CAS-99-99-0///Nitrotoluenos///para-nitrotoluene///p-nitrophenylmethane///ACMC-209sep///AC1L1OUA///AC1Q5ASD///UNII-E88IMG14EX///WLN: WNR D1///E88IMG14EX///SCHEMBL73252///N27322_ALDRICH///MLS001055386///BIDD:ER0243///LS-5///SCHEMBL7147554///p-Nitrotoluene, liquid or solid///SCHEMBL14468668///CTK3J2825///NSC9579///2-METHYL-5-NITRO BENZENE///HMS3039N17///LABOTEST-BB LTBB002342",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.3336611,411257.59375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.181655883789062, 1481.2904052734375), (51.198444366455078, 1431.5150146484375), (53.1622314453125, 1411.8677978515625), (55.935188293457031, 1934.0478515625), (56.943061828613281, 8742.240234375), (56.965644836425781, 3022.21923828125), (58.689430236816406, 1329.950439453125), (58.943546295166016, 1656.652587890625), (71.952644348144531, 1714.01171875), (72.937995910644531, 18052.375), (73.938278198242188, 2029.0836181640625), (74.953514099121094, 4059.793701171875), (84.96044921875, 184579.0), (86.490493774414062, 1610.265380859375), (88.932807922363281, 2397.5654296875), (90.948356628417969, 53814.890625), (91.054977416992188, 2830.574951171875), (91.940780639648438, 1911.029052734375), (91.948966979980469, 11998.07421875), (92.050033569335938, 2419.19677734375), (92.947479248046875, 2098.47509765625), (93.070426940917969, 2538.254638671875), (95.049949645996094, 13569.9384765625), (97.00787353515625, 1840.476806640625), (102.97084045410156, 33723.5390625), (106.94297790527344, 3030.904296875), (107.90985870361328, 1622.736083984375), (108.95877075195312, 13851.142578125), (110.060302734375, 13761.4921875), (111.04464721679688, 2115.568359375), (112.60477447509766, 1461.183349609375), (118.94302368164062, 15559.591796875), (120.04486083984375, 25367.48046875), (120.98135375976562, 11917.68359375), (121.02879333496094, 159458.796875), (122.031982421875, 3042.1962890625), (135.52571105957031, 1539.7196044921875), (136.95376586914062, 13183.7080078125), (137.05984497070312, 3000.734375), (137.10783386230469, 2309.56396484375), (137.95654296875, 1558.36376953125), (138.01771545410156, 1848.847412109375), (138.03466796875, 14351.1630859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GTFWIYJIEXNAOL-PWNYCUMCSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0288421287421,"GTFWIYJIEXNAOL-PWNYCUMCSA-N",37923,"CHEBI:57264","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57264","Zwitterionic form of 4-fluoro-L-threonine.","C4H8FNO3",{"$nulls":3},"InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3-/m1/s1","GTFWIYJIEXNAOL-PWNYCUMCSA-N",{"$nulls":6},137.048821336,"ZINC13352121","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)","GTFWIYJIEXNAOL-UHFFFAOYSA-N","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3-/m1/s1","GTFWIYJIEXNAOL-PWNYCUMCSA-N",0,1,0,92446663,"http://pubchem.ncbi.nlm.nih.gov/compound/92446663","chebi","ZINC13352121",null,37923,"CHEBI:57264","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57264","Zwitterionic form of 4-fluoro-L-threonine.","C4H8FNO3",{"$nulls":3},"InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3-/m1/s1","GTFWIYJIEXNAOL-PWNYCUMCSA-N",{"$nulls":6},137.048821336,"ZINC13352121","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)","GTFWIYJIEXNAOL-UHFFFAOYSA-N","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3-/m1/s1","GTFWIYJIEXNAOL-PWNYCUMCSA-N",0,1,0,92446663,"http://pubchem.ncbi.nlm.nih.gov/compound/92446663","chebi","ZINC13352121",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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3042.1962890625), (135.52571105957031, 1539.7196044921875), (136.95376586914062, 13183.7080078125), (137.05984497070312, 3000.734375), (137.10783386230469, 2309.56396484375), (137.95654296875, 1558.36376953125), (138.01771545410156, 1848.847412109375), (138.03466796875, 14351.1630859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QRXWMOHMRWLFEY-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00832247652546,"QRXWMOHMRWLFEY-UHFFFAOYSA-N",102629,"CHEBI:6030","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:6030","A carbohydrazide obtained by formal condensation between pyridine-4-carboxylic acid and hydrazine.","C6H7N3O","HMDB15086","http://www.hmdb.ca/metabolites/HMDB15086",null,"InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)","QRXWMOHMRWLFEY-UHFFFAOYSA-N",null,"C07054","http://www.genome.jp/dbget-bin/www_bget?C07054",null,null,"ISONIAZIDE",137.058911844,"isoniazid","InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)","QRXWMOHMRWLFEY-UHFFFAOYSA-N","InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)","QRXWMOHMRWLFEY-UHFFFAOYSA-N",0,1,0,3767,"http://pubchem.ncbi.nlm.nih.gov/compound/3767","chebi///wikidata///metacyc///hmdb","isoniazid///Isonicotinic acid hydrazide///Isonicotinohydrazide///54-85-3///Rimifon///pyridine-4-carbohydrazide///Nydrazid///Isonicotinic hydrazide///Andrazide///Cotinazin///Dinacrin///Laniazid///Neoteben///Nicizina///Nicotibina///Nicozide///Nidrazid///Pycazide///Tubazide///Ditubin///Iscotin///Isolyn///Isonex///Mybasan///Niconyl///Rimicid///Hyzyd///Isonicotinylhydrazine///Antimicina///Atcotibine///Chemiazid///Hidranizil///Hidrasonil///Isobicina///Isocidene///Isoniacid///Isoniazide///Isonicotan///Isonicotil///Isonidrin///Isonikazid///Isonindon///Isonizide///Isotebezid///Neumandin///Pyricidin///Pyrizidin///Stanozide///Tubilysin///Armazide",null,102629,"CHEBI:6030","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:6030","A carbohydrazide obtained by formal condensation between pyridine-4-carboxylic acid and hydrazine.","C6H7N3O","HMDB15086","http://www.hmdb.ca/metabolites/HMDB15086",null,"InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)","QRXWMOHMRWLFEY-UHFFFAOYSA-N",null,"C07054","http://www.genome.jp/dbget-bin/www_bget?C07054",null,null,"ISONIAZIDE",137.058911844,"isoniazid","InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)","QRXWMOHMRWLFEY-UHFFFAOYSA-N","InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)","QRXWMOHMRWLFEY-UHFFFAOYSA-N",0,1,0,3767,"http://pubchem.ncbi.nlm.nih.gov/compound/3767","chebi///wikidata///metacyc///hmdb","isoniazid///Isonicotinic acid hydrazide///Isonicotinohydrazide///54-85-3///Rimifon///pyridine-4-carbohydrazide///Nydrazid///Isonicotinic hydrazide///Andrazide///Cotinazin///Dinacrin///Laniazid///Neoteben///Nicizina///Nicotibina///Nicozide///Nidrazid///Pycazide///Tubazide///Ditubin///Iscotin///Isolyn///Isonex///Mybasan///Niconyl///Rimicid///Hyzyd///Isonicotinylhydrazine///Antimicina///Atcotibine///Chemiazid///Hidranizil///Hidrasonil///Isobicina///Isocidene///Isoniacid///Isoniazide///Isonicotan///Isonicotil///Isonidrin///Isonikazid///Isonindon///Isonizide///Isotebezid///Neumandin///Pyricidin///Pyrizidin///Stanozide///Tubilysin///Armazide",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.3336611,411257.59375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.181655883789062, 1481.2904052734375), (51.198444366455078, 1431.5150146484375), (53.1622314453125, 1411.8677978515625), (55.935188293457031, 1934.0478515625), (56.943061828613281, 8742.240234375), (56.965644836425781, 3022.21923828125), (58.689430236816406, 1329.950439453125), (58.943546295166016, 1656.652587890625), (71.952644348144531, 1714.01171875), (72.937995910644531, 18052.375), (73.938278198242188, 2029.0836181640625), (74.953514099121094, 4059.793701171875), (84.96044921875, 184579.0), (86.490493774414062, 1610.265380859375), (88.932807922363281, 2397.5654296875), (90.948356628417969, 53814.890625), (91.054977416992188, 2830.574951171875), (91.940780639648438, 1911.029052734375), (91.948966979980469, 11998.07421875), (92.050033569335938, 2419.19677734375), (92.947479248046875, 2098.47509765625), (93.070426940917969, 2538.254638671875), (95.049949645996094, 13569.9384765625), (97.00787353515625, 1840.476806640625), (102.97084045410156, 33723.5390625), (106.94297790527344, 3030.904296875), (107.90985870361328, 1622.736083984375), (108.95877075195312, 13851.142578125), (110.060302734375, 13761.4921875), (111.04464721679688, 2115.568359375), (112.60477447509766, 1461.183349609375), (118.94302368164062, 15559.591796875), (120.04486083984375, 25367.48046875), (120.98135375976562, 11917.68359375), (121.02879333496094, 159458.796875), (122.031982421875, 3042.1962890625), (135.52571105957031, 1539.7196044921875), (136.95376586914062, 13183.7080078125), (137.05984497070312, 3000.734375), (137.10783386230469, 2309.56396484375), (137.95654296875, 1558.36376953125), (138.01771545410156, 1848.847412109375), (138.03466796875, 14351.1630859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZLWYEPMDOUQDBW-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00590724964583,"ZLWYEPMDOUQDBW-UHFFFAOYSA-N",154923,"CHEBI:74514","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74514","A  monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 6-aminonicotinic acid with ammonia. An inhibitor of the NADP+-dependent enzyme, 6-phosphogluconate dehydrogenase, it interferes with glycolysis, resulting in ATP depletion and synergizes with DNA-crosslinking chemotherapy drugs, such as cisplatin, in killing cancer cells.","C6H7N3O",{"$nulls":3},"InChI=1S/C6H7N3O/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,7,9)(H2,8,10)","ZLWYEPMDOUQDBW-UHFFFAOYSA-N",{"$nulls":5},"CPD-9571",137.058911844,"6-aminonicotinamide","InChI=1S/C6H7N3O/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,7,9)(H2,8,10)","ZLWYEPMDOUQDBW-UHFFFAOYSA-N","InChI=1S/C6H7N3O/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,7,9)(H2,8,10)","ZLWYEPMDOUQDBW-UHFFFAOYSA-N",0,1,0,9500,"http://pubchem.ncbi.nlm.nih.gov/compound/9500","chebi///metacyc","6-aminonicotinamide///329-89-5///6-Aminopyridine-3-carboxamide///2-Amino-5-carbamoylpyridine///6-amino-3-pyridinecarboxamide///6-Aminonicotinic acid amide///3-PYRIDINECARBOXAMIDE, 6-AMINO-///Aminonicotinamide///6-Aminonikotinsaeureamid///Nicotinamide, 6-amino-///FDA 0121///6-Amino-nicotinsaeureamid///NSC 21206///SR 4388///6-AN///NSC21206///U-8774///6-ANA///CCRIS 7679///CHEBI:74514///6-Aminonikotinsaeureamid [German]///ZLWYEPMDOUQDBW-UHFFFAOYSA-N///EINECS 206-349-7///BRN 0116042///ST076851///AI3-50770///6-Aminonitoinamide///6-amino-nicotinamide///6-Amino nicotinamide///ACMC-1CRSU///Spectrum2_001709///Spectrum3_001976///UNII-D6FNW67F2B///Aminonicotinamide (Related)///NCIMech_000769///WLN: T6NJ BZ EVZ///AC1L1T6M///AC1Q4ZC9///D6FNW67F2B///DSSTox_CID_30043///DSSTox_GSID_51446///A68203_ALDRICH///BSPBio_003576///MLS002207034///2-Aminopyridine-5-carboxamide///SCHEMBL105510///SPECTRUM1505315///SPBio_001698///6-azanylpyridine-3-carboxamide///CHEMBL1324108",null,154923,"CHEBI:74514","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74514","A  monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 6-aminonicotinic acid with ammonia. An inhibitor of the NADP+-dependent enzyme, 6-phosphogluconate dehydrogenase, it interferes with glycolysis, resulting in ATP depletion and synergizes with DNA-crosslinking chemotherapy drugs, such as cisplatin, in killing cancer cells.","C6H7N3O",{"$nulls":3},"InChI=1S/C6H7N3O/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,7,9)(H2,8,10)","ZLWYEPMDOUQDBW-UHFFFAOYSA-N",{"$nulls":5},"CPD-9571",137.058911844,"6-aminonicotinamide","InChI=1S/C6H7N3O/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,7,9)(H2,8,10)","ZLWYEPMDOUQDBW-UHFFFAOYSA-N","InChI=1S/C6H7N3O/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,7,9)(H2,8,10)","ZLWYEPMDOUQDBW-UHFFFAOYSA-N",0,1,0,9500,"http://pubchem.ncbi.nlm.nih.gov/compound/9500","chebi///metacyc","6-aminonicotinamide///329-89-5///6-Aminopyridine-3-carboxamide///2-Amino-5-carbamoylpyridine///6-amino-3-pyridinecarboxamide///6-Aminonicotinic acid amide///3-PYRIDINECARBOXAMIDE, 6-AMINO-///Aminonicotinamide///6-Aminonikotinsaeureamid///Nicotinamide, 6-amino-///FDA 0121///6-Amino-nicotinsaeureamid///NSC 21206///SR 4388///6-AN///NSC21206///U-8774///6-ANA///CCRIS 7679///CHEBI:74514///6-Aminonikotinsaeureamid [German]///ZLWYEPMDOUQDBW-UHFFFAOYSA-N///EINECS 206-349-7///BRN 0116042///ST076851///AI3-50770///6-Aminonitoinamide///6-amino-nicotinamide///6-Amino nicotinamide///ACMC-1CRSU///Spectrum2_001709///Spectrum3_001976///UNII-D6FNW67F2B///Aminonicotinamide (Related)///NCIMech_000769///WLN: T6NJ BZ EVZ///AC1L1T6M///AC1Q4ZC9///D6FNW67F2B///DSSTox_CID_30043///DSSTox_GSID_51446///A68203_ALDRICH///BSPBio_003576///MLS002207034///2-Aminopyridine-5-carboxamide///SCHEMBL105510///SPECTRUM1505315///SPBio_001698///6-azanylpyridine-3-carboxamide///CHEMBL1324108",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.3336611,411257.59375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.181655883789062, 1481.2904052734375), (51.198444366455078, 1431.5150146484375), (53.1622314453125, 1411.8677978515625), (55.935188293457031, 1934.0478515625), (56.943061828613281, 8742.240234375), (56.965644836425781, 3022.21923828125), (58.689430236816406, 1329.950439453125), (58.943546295166016, 1656.652587890625), (71.952644348144531, 1714.01171875), (72.937995910644531, 18052.375), (73.938278198242188, 2029.0836181640625), (74.953514099121094, 4059.793701171875), (84.96044921875, 184579.0), (86.490493774414062, 1610.265380859375), (88.932807922363281, 2397.5654296875), (90.948356628417969, 53814.890625), (91.054977416992188, 2830.574951171875), (91.940780639648438, 1911.029052734375), (91.948966979980469, 11998.07421875), (92.050033569335938, 2419.19677734375), (92.947479248046875, 2098.47509765625), (93.070426940917969, 2538.254638671875), (95.049949645996094, 13569.9384765625), (97.00787353515625, 1840.476806640625), (102.97084045410156, 33723.5390625), (106.94297790527344, 3030.904296875), (107.90985870361328, 1622.736083984375), (108.95877075195312, 13851.142578125), (110.060302734375, 13761.4921875), (111.04464721679688, 2115.568359375), (112.60477447509766, 1461.183349609375), (118.94302368164062, 15559.591796875), (120.04486083984375, 25367.48046875), (120.98135375976562, 11917.68359375), (121.02879333496094, 159458.796875), (122.031982421875, 3042.1962890625), (135.52571105957031, 1539.7196044921875), (136.95376586914062, 13183.7080078125), (137.05984497070312, 3000.734375), (137.10783386230469, 2309.56396484375), (137.95654296875, 1558.36376953125), (138.01771545410156, 1848.847412109375), (138.03466796875, 14351.1630859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NHVRIDDXGZPJTJ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0054282512207,"NHVRIDDXGZPJTJ-UHFFFAOYSA-N",80830,{"$nulls":3},"C4H12NO2P",{"$nulls":3},"InChI=1S/C4H12NO2P/c1-8(6,7)4-2-3-5/h2-5H2,1H3,(H,6,7)","NHVRIDDXGZPJTJ-UHFFFAOYSA-N",{"$nulls":5},"3-AMINOPROPYL-METHYL-PHOSPHINATE",137.060565254,"3-Apmpa","InChI=1S/C4H12NO2P/c1-8(6,7)4-2-3-5/h2-5H2,1H3,(H,6,7)","NHVRIDDXGZPJTJ-UHFFFAOYSA-N","InChI=1S/C4H12NO2P/c1-8(6,7)4-2-3-5/h2-5H2,1H3,(H,6,7)","NHVRIDDXGZPJTJ-UHFFFAOYSA-N",0,1,0,5230,"http://pubchem.ncbi.nlm.nih.gov/compound/5230","wikidata///metacyc","3-Apmpa///skf-97541///3-aminopropyl(methyl)phosphinic Acid///SK&F 97541///CGP 35024///127729-35-5///(3-ammoniopropyl)methylphosphinate///SKF 97541///CHEMBL112710///SKF 97541 hydrochloride///CGP35024///CGP-35024///SKF-97,541///(3-(Aminopropyl)methyl)phosphinic acid///Phosphinic acid, (3-(aminopropyl)methyl)-///Tocris-0379///Lopac-A-196///AC1L1JVX///Biomol-NT_000257///AC1Q6RJ4///Lopac0_000098///C4H12NO2P///SCHEMBL341867///BPBio1_001014///GTPL1080///STOCK2S-60545///BDBM24185///3-aminopropylmethylphosphinic acid///NHVRIDDXGZPJTJ-UHFFFAOYSA-N///KST-1A1032///3-aminopropyl-methylphosphinic acid///(3-aminopropyl)methylphosphinic acid///AR-1A3920///DNC014555///PDSP1_001483///PDSP2_001467///STK538161///ZINC20028798///3-aminopropylphosphinic derivative, 2///AKOS005468710///(3-aminopropyl)(methyl)phosphinic acid///CCG-204193///MCULE-1158131505///NCGC00015015-01///NCGC00015015-02///NCGC00015015-03///NCGC00015015-04///NCGC00015015-05///NCGC00024562-01///NCGC00024562-02",null,80830,{"$nulls":3},"C4H12NO2P",{"$nulls":3},"InChI=1S/C4H12NO2P/c1-8(6,7)4-2-3-5/h2-5H2,1H3,(H,6,7)","NHVRIDDXGZPJTJ-UHFFFAOYSA-N",{"$nulls":5},"3-AMINOPROPYL-METHYL-PHOSPHINATE",137.060565254,"3-Apmpa","InChI=1S/C4H12NO2P/c1-8(6,7)4-2-3-5/h2-5H2,1H3,(H,6,7)","NHVRIDDXGZPJTJ-UHFFFAOYSA-N","InChI=1S/C4H12NO2P/c1-8(6,7)4-2-3-5/h2-5H2,1H3,(H,6,7)","NHVRIDDXGZPJTJ-UHFFFAOYSA-N",0,1,0,5230,"http://pubchem.ncbi.nlm.nih.gov/compound/5230","wikidata///metacyc","3-Apmpa///skf-97541///3-aminopropyl(methyl)phosphinic Acid///SK&F 97541///CGP 35024///127729-35-5///(3-ammoniopropyl)methylphosphinate///SKF 97541///CHEMBL112710///SKF 97541 hydrochloride///CGP35024///CGP-35024///SKF-97,541///(3-(Aminopropyl)methyl)phosphinic acid///Phosphinic acid, (3-(aminopropyl)methyl)-///Tocris-0379///Lopac-A-196///AC1L1JVX///Biomol-NT_000257///AC1Q6RJ4///Lopac0_000098///C4H12NO2P///SCHEMBL341867///BPBio1_001014///GTPL1080///STOCK2S-60545///BDBM24185///3-aminopropylmethylphosphinic acid///NHVRIDDXGZPJTJ-UHFFFAOYSA-N///KST-1A1032///3-aminopropyl-methylphosphinic acid///(3-aminopropyl)methylphosphinic acid///AR-1A3920///DNC014555///PDSP1_001483///PDSP2_001467///STK538161///ZINC20028798///3-aminopropylphosphinic derivative, 2///AKOS005468710///(3-aminopropyl)(methyl)phosphinic acid///CCG-204193///MCULE-1158131505///NCGC00015015-01///NCGC00015015-02///NCGC00015015-03///NCGC00015015-04///NCGC00015015-05///NCGC00024562-01///NCGC00024562-02",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.3336611,411257.59375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.181655883789062, 1481.2904052734375), (51.198444366455078, 1431.5150146484375), (53.1622314453125, 1411.8677978515625), (55.935188293457031, 1934.0478515625), (56.943061828613281, 8742.240234375), (56.965644836425781, 3022.21923828125), (58.689430236816406, 1329.950439453125), (58.943546295166016, 1656.652587890625), (71.952644348144531, 1714.01171875), (72.937995910644531, 18052.375), (73.938278198242188, 2029.0836181640625), (74.953514099121094, 4059.793701171875), (84.96044921875, 184579.0), (86.490493774414062, 1610.265380859375), (88.932807922363281, 2397.5654296875), (90.948356628417969, 53814.890625), (91.054977416992188, 2830.574951171875), (91.940780639648438, 1911.029052734375), (91.948966979980469, 11998.07421875), (92.050033569335938, 2419.19677734375), (92.947479248046875, 2098.47509765625), (93.070426940917969, 2538.254638671875), (95.049949645996094, 13569.9384765625), (97.00787353515625, 1840.476806640625), (102.97084045410156, 33723.5390625), (106.94297790527344, 3030.904296875), (107.90985870361328, 1622.736083984375), (108.95877075195312, 13851.142578125), (110.060302734375, 13761.4921875), (111.04464721679688, 2115.568359375), (112.60477447509766, 1461.183349609375), (118.94302368164062, 15559.591796875), (120.04486083984375, 25367.48046875), (120.98135375976562, 11917.68359375), (121.02879333496094, 159458.796875), (122.031982421875, 3042.1962890625), (135.52571105957031, 1539.7196044921875), (136.95376586914062, 13183.7080078125), (137.05984497070312, 3000.734375), (137.10783386230469, 2309.56396484375), (137.95654296875, 1558.36376953125), (138.01771545410156, 1848.847412109375), (138.03466796875, 14351.1630859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MJHPFRRMGOFOJL-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.092502236827,"MJHPFRRMGOFOJL-UHFFFAOYSA-N",166528,null,null,"No description","C2H4N2O4",{"$nulls":3},"InChI=1S/C2H4N2O4/c5-2(6)1-3-4(7)8/h3H,1H2,(H,5,6)","MJHPFRRMGOFOJL-UHFFFAOYSA-N",{"$nulls":6},120.017106608,"Untitled","InChI=1S/C2H4N2O4/c5-2(6)1-3-4(7)8/h3H,1H2,(H,5,6)","MJHPFRRMGOFOJL-UHFFFAOYSA-N","InChI=1S/C2H4N2O4/c5-2(6)1-3-4(7)8/h3H,1H2,(H,5,6)","MJHPFRRMGOFOJL-UHFFFAOYSA-N",0,0,0,{"$nulls":5},166528,null,null,"No description","C2H4N2O4",{"$nulls":3},"InChI=1S/C2H4N2O4/c5-2(6)1-3-4(7)8/h3H,1H2,(H,5,6)","MJHPFRRMGOFOJL-UHFFFAOYSA-N",{"$nulls":6},120.017106608,"Untitled","InChI=1S/C2H4N2O4/c5-2(6)1-3-4(7)8/h3H,1H2,(H,5,6)","MJHPFRRMGOFOJL-UHFFFAOYSA-N","InChI=1S/C2H4N2O4/c5-2(6)1-3-4(7)8/h3H,1H2,(H,5,6)","MJHPFRRMGOFOJL-UHFFFAOYSA-N",0,0,0,{"$nulls":5},704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.3336611,411257.59375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.181655883789062, 1481.2904052734375), (51.198444366455078, 1431.5150146484375), (53.1622314453125, 1411.8677978515625), (55.935188293457031, 1934.0478515625), (56.943061828613281, 8742.240234375), (56.965644836425781, 3022.21923828125), (58.689430236816406, 1329.950439453125), (58.943546295166016, 1656.652587890625), (71.952644348144531, 1714.01171875), (72.937995910644531, 18052.375), (73.938278198242188, 2029.0836181640625), (74.953514099121094, 4059.793701171875), (84.96044921875, 184579.0), (86.490493774414062, 1610.265380859375), (88.932807922363281, 2397.5654296875), (90.948356628417969, 53814.890625), (91.054977416992188, 2830.574951171875), (91.940780639648438, 1911.029052734375), (91.948966979980469, 11998.07421875), (92.050033569335938, 2419.19677734375), (92.947479248046875, 2098.47509765625), (93.070426940917969, 2538.254638671875), (95.049949645996094, 13569.9384765625), (97.00787353515625, 1840.476806640625), (102.97084045410156, 33723.5390625), (106.94297790527344, 3030.904296875), (107.90985870361328, 1622.736083984375), (108.95877075195312, 13851.142578125), (110.060302734375, 13761.4921875), (111.04464721679688, 2115.568359375), (112.60477447509766, 1461.183349609375), (118.94302368164062, 15559.591796875), (120.04486083984375, 25367.48046875), (120.98135375976562, 11917.68359375), (121.02879333496094, 159458.796875), (122.031982421875, 3042.1962890625), (135.52571105957031, 1539.7196044921875), (136.95376586914062, 13183.7080078125), (137.05984497070312, 3000.734375), (137.10783386230469, 2309.56396484375), (137.95654296875, 1558.36376953125), (138.01771545410156, 1848.847412109375), (138.03466796875, 14351.1630859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HXJUTPCZVOIRIF-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.134851870875,"HXJUTPCZVOIRIF-UHFFFAOYSA-N",45561,"CHEBI:74794","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74794","A member of the class of tetrahydrothiophenes that is tetrahydrothiophene in which the sulfur has been oxidised to give the corresponding sulfone. A colourless, high-boiling (285C) liquid that is miscible with both water and hydrocarbons, it is used as an industrial solvent, particularly for the purification of hydrocarbon mixtures by liquid-vapour extraction.","C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",{"$nulls":5},"CPD-3747",120.024500496,"SULFOLANE","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",0,1,0,31347,"http://pubchem.ncbi.nlm.nih.gov/compound/31347","chebi///wikidata///metacyc","SULFOLANE///Tetramethylene sulfone///126-33-0///Tetrahydrothiophene 1,1-dioxide///Sulpholane///Sulfolan///Sulphoxaline///1,1-Dioxothiolan///Dioxothiolan///Sulfalone///Thiophan sulfone///Bondelane A///Bondolane A///Thiophane dioxide///Thiacyclopentane dioxide///Cyclotetramethylene sulfone///Tetrahydrothiophene dioxide///Thiolane-1,1-dioxide///Dihydrobutadiene sulfone///Thiophene, tetrahydro-, 1,1-dioxide///Cyclic tetramethylene sulfone///1,1-Dioxidetetrahydrothiophene///thiolane 1,1-dioxide///1,1-Dioxidetetrahydrothiofuran///Dihydrobutadiene sulphone///Tetrahydrothiophene 1-dioxide///Thiocyclopentane-1,1-dioxide///2,3,4,5-Tetrahydrothiophene-1,1-dioxide///NSC 46443///1??-thiolane-1,1-dione///UNII-Y5L06AH4G5///C4H8O2S///Tetrahydrothiofen-1,1-dioxid///CCRIS 2310///HSDB 122///CHEBI:74794///HXJUTPCZVOIRIF-UHFFFAOYSA-N///EINECS 204-783-1///SBB057389///thiolane-1,1-dione///Tetrahydrothiofen-1,1-dioxid [Czech]///TETRAHYDROTHIOPHENE-1,1-DIOXIDE///BRN 0107765///AI3-09541///sulpholan///tetramethylenesulfone///tetramethylenesulphone///tetramethylene-sulfone///tetramethylene sulphone///Thiophane 1,1-dioxide///ACMC-1CMZQ///AC1Q6YTQ///WLN: T5SWTJ///DSSTox_CID_7037///AC1L1LG5///AC1Q1I4D///DSSTox_RID_78286///DSSTox_GSID_27037///SCHEMBL14301///1|E?-thiolane-1,1-dione///T22209_ALDRICH///KSC490Q3R///Tetrahydothiophene-1,1-dioxide///tetrahydrothiophen-1,1-dioxide///Y5L06AH4G5///1,1-Dioxide tetrahydrothiofuran///Jsp001679///CHEMBL3186899///(CH2)4SO2///88965_FLUKA///CTK3J0838///tetra-hydrothiophene-1,1-dioxide///tetrahydro-thiophene-1,1-dioxide///Tetrahydrothiophene, 1,1-dioxide///BB_SC-6657///EBD38266///NSC46443///ZINC3860777///Thiophene, 1,1-dioxide-tetrahydro-///Thiophene,tetrahydro-, 1,1-dioxide///Tox21_200628///ANW-18925///MFCD00005484///NSC-46443///STL268898///ZINC03860777///1-oxo-1|E4-thiolan-1-ium-1-olate///AKOS002676003///AKOS015955444///MCULE-3506686856///NE10398///RP19381///TRA0036185///2,4,5-Tetrahydrothiophene-1,1-dioxide///NCGC00248771-01///NCGC00258182-01///AN-22976///BC200816///CAS-126-33-0///HE027259///HE304522///KB-60651///R591///SC-46369///AB1003528///DB-038059///LS-153187///TR-003859///FT-0689267///ST50998869///EN300-18394///7668-EP2269986A1///7668-EP2269993A1///7668-EP2270002A1///7668-EP2270113A1///7668-EP2272832A1///7668-EP2272849A1///7668-EP2272935A1///7668-EP2275407A1///7668-EP2275414A1///7668-EP2289897A1///7668-EP2292596A2///7668-EP2292597A1///7668-EP2295399A2///7668-EP2298763A1///7668-EP2298772A1///7668-EP2301924A1///7668-EP2305651A1///7668-EP2305667A2///7668-EP2305685A1///7668-EP2305686A1///7668-EP2308838A1///7668-EP2308839A1///7668-EP2308854A1///7668-EP2308867A2///7668-EP2308870A2///7668-EP2309584A1///7668-EP2371797A1///7668-EP2371798A1///7668-EP2371800A1///7668-EP2371804A1///7668-EP2377842A1///7668-EP2380568A1///12641-EP2295402A2///12641-EP2308840A1///12641-EP2316831A1///25535-EP2277868A1///25535-EP2277869A1///25535-EP2277870A1///25535-EP2292608A1///25535-EP2298769A1///25535-EP2308857A1///25535-EP2308878A2///25535-EP2314580A1///25827-EP2272517A1///25827-EP2298746A1///25827-EP2305250A1///25827-EP2305682A1///25827-EP2308879A1///25827-EP2315303A1///5-17-01-00039 (Beilstein Handbook Reference)///3B4-1248///I09-1620///W-108395///F1294-0027///Tetrahydrothiophene 1,1-dioxide; Tetramethylene sulfone///Tetramethylene sulfone; Tetrahydrothiophene 1,1-dioxide///InChI=1/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H///208252-54-4",null,45561,"CHEBI:74794","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74794","A member of the class of tetrahydrothiophenes that is tetrahydrothiophene in which the sulfur has been oxidised to give the corresponding sulfone. A colourless, high-boiling (285C) liquid that is miscible with both water and hydrocarbons, it is used as an industrial solvent, particularly for the purification of hydrocarbon mixtures by liquid-vapour extraction.","C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",{"$nulls":5},"CPD-3747",120.024500496,"SULFOLANE","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",0,1,0,31347,"http://pubchem.ncbi.nlm.nih.gov/compound/31347","chebi///wikidata///metacyc","SULFOLANE///Tetramethylene sulfone///126-33-0///Tetrahydrothiophene 1,1-dioxide///Sulpholane///Sulfolan///Sulphoxaline///1,1-Dioxothiolan///Dioxothiolan///Sulfalone///Thiophan sulfone///Bondelane A///Bondolane A///Thiophane dioxide///Thiacyclopentane dioxide///Cyclotetramethylene sulfone///Tetrahydrothiophene dioxide///Thiolane-1,1-dioxide///Dihydrobutadiene sulfone///Thiophene, tetrahydro-, 1,1-dioxide///Cyclic tetramethylene sulfone///1,1-Dioxidetetrahydrothiophene///thiolane 1,1-dioxide///1,1-Dioxidetetrahydrothiofuran///Dihydrobutadiene sulphone///Tetrahydrothiophene 1-dioxide///Thiocyclopentane-1,1-dioxide///2,3,4,5-Tetrahydrothiophene-1,1-dioxide///NSC 46443///1??-thiolane-1,1-dione///UNII-Y5L06AH4G5///C4H8O2S///Tetrahydrothiofen-1,1-dioxid///CCRIS 2310///HSDB 122///CHEBI:74794///HXJUTPCZVOIRIF-UHFFFAOYSA-N///EINECS 204-783-1///SBB057389///thiolane-1,1-dione///Tetrahydrothiofen-1,1-dioxid [Czech]///TETRAHYDROTHIOPHENE-1,1-DIOXIDE///BRN 0107765///AI3-09541///sulpholan///tetramethylenesulfone///tetramethylenesulphone///tetramethylene-sulfone///tetramethylene sulphone///Thiophane 1,1-dioxide///ACMC-1CMZQ///AC1Q6YTQ///WLN: T5SWTJ///DSSTox_CID_7037///AC1L1LG5///AC1Q1I4D///DSSTox_RID_78286///DSSTox_GSID_27037///SCHEMBL14301///1|E?-thiolane-1,1-dione///T22209_ALDRICH///KSC490Q3R///Tetrahydothiophene-1,1-dioxide///tetrahydrothiophen-1,1-dioxide///Y5L06AH4G5///1,1-Dioxide tetrahydrothiofuran///Jsp001679///CHEMBL3186899///(CH2)4SO2///88965_FLUKA///CTK3J0838///tetra-hydrothiophene-1,1-dioxide///tetrahydro-thiophene-1,1-dioxide///Tetrahydrothiophene, 1,1-dioxide///BB_SC-6657///EBD38266///NSC46443///ZINC3860777///Thiophene, 1,1-dioxide-tetrahydro-///Thiophene,tetrahydro-, 1,1-dioxide///Tox21_200628///ANW-18925///MFCD00005484///NSC-46443///STL268898///ZINC03860777///1-oxo-1|E4-thiolan-1-ium-1-olate///AKOS002676003///AKOS015955444///MCULE-3506686856///NE10398///RP19381///TRA0036185///2,4,5-Tetrahydrothiophene-1,1-dioxide///NCGC00248771-01///NCGC00258182-01///AN-22976///BC200816///CAS-126-33-0///HE027259///HE304522///KB-60651///R591///SC-46369///AB1003528///DB-038059///LS-153187///TR-003859///FT-0689267///ST50998869///EN300-18394///7668-EP2269986A1///7668-EP2269993A1///7668-EP2270002A1///7668-EP2270113A1///7668-EP2272832A1///7668-EP2272849A1///7668-EP2272935A1///7668-EP2275407A1///7668-EP2275414A1///7668-EP2289897A1///7668-EP2292596A2///7668-EP2292597A1///7668-EP2295399A2///7668-EP2298763A1///7668-EP2298772A1///7668-EP2301924A1///7668-EP2305651A1///7668-EP2305667A2///7668-EP2305685A1///7668-EP2305686A1///7668-EP2308838A1///7668-EP2308839A1///7668-EP2308854A1///7668-EP2308867A2///7668-EP2308870A2///7668-EP2309584A1///7668-EP2371797A1///7668-EP2371798A1///7668-EP2371800A1///7668-EP2371804A1///7668-EP2377842A1///7668-EP2380568A1///12641-EP2295402A2///12641-EP2308840A1///12641-EP2316831A1///25535-EP2277868A1///25535-EP2277869A1///25535-EP2277870A1///25535-EP2292608A1///25535-EP2298769A1///25535-EP2308857A1///25535-EP2308878A2///25535-EP2314580A1///25827-EP2272517A1///25827-EP2298746A1///25827-EP2305250A1///25827-EP2305682A1///25827-EP2308879A1///25827-EP2315303A1///5-17-01-00039 (Beilstein Handbook Reference)///3B4-1248///I09-1620///W-108395///F1294-0027///Tetrahydrothiophene 1,1-dioxide; Tetramethylene sulfone///Tetramethylene sulfone; Tetrahydrothiophene 1,1-dioxide///InChI=1/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H///208252-54-4",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.3336611,411257.59375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.181655883789062, 1481.2904052734375), (51.198444366455078, 1431.5150146484375), (53.1622314453125, 1411.8677978515625), (55.935188293457031, 1934.0478515625), (56.943061828613281, 8742.240234375), (56.965644836425781, 3022.21923828125), (58.689430236816406, 1329.950439453125), (58.943546295166016, 1656.652587890625), (71.952644348144531, 1714.01171875), (72.937995910644531, 18052.375), (73.938278198242188, 2029.0836181640625), (74.953514099121094, 4059.793701171875), (84.96044921875, 184579.0), (86.490493774414062, 1610.265380859375), (88.932807922363281, 2397.5654296875), (90.948356628417969, 53814.890625), (91.054977416992188, 2830.574951171875), (91.940780639648438, 1911.029052734375), (91.948966979980469, 11998.07421875), (92.050033569335938, 2419.19677734375), (92.947479248046875, 2098.47509765625), (93.070426940917969, 2538.254638671875), (95.049949645996094, 13569.9384765625), (97.00787353515625, 1840.476806640625), (102.97084045410156, 33723.5390625), (106.94297790527344, 3030.904296875), (107.90985870361328, 1622.736083984375), (108.95877075195312, 13851.142578125), (110.060302734375, 13761.4921875), (111.04464721679688, 2115.568359375), (112.60477447509766, 1461.183349609375), (118.94302368164062, 15559.591796875), (120.04486083984375, 25367.48046875), (120.98135375976562, 11917.68359375), (121.02879333496094, 159458.796875), (122.031982421875, 3042.1962890625), (135.52571105957031, 1539.7196044921875), (136.95376586914062, 13183.7080078125), (137.05984497070312, 3000.734375), (137.10783386230469, 2309.56396484375), (137.95654296875, 1558.36376953125), (138.01771545410156, 1848.847412109375), (138.03466796875, 14351.1630859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RQPNXPWEGVCPCX-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.134851870875,"RQPNXPWEGVCPCX-UHFFFAOYSA-N",108962,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N",{"$nulls":5},"CPD-16592",120.024500496,"3-mercaptobutyric acid","InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N",0,1,0,9964084,"http://pubchem.ncbi.nlm.nih.gov/compound/9964084","metacyc","3-mercaptobutyric acid///3-mercaptobutanoic acid///Butanoic acid, 3-mercapto-, (R)-///26473-49-4///ACMC-20ml8l///Butanoic acid, 3-mercapto-///SCHEMBL98745///CTK0J3246///RQPNXPWEGVCPCX-UHFFFAOYSA-N///115395-16-9///AKOS010616361///NE34218///OR205751",null,108962,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N",{"$nulls":5},"CPD-16592",120.024500496,"3-mercaptobutyric acid","InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N",0,1,0,9964084,"http://pubchem.ncbi.nlm.nih.gov/compound/9964084","metacyc","3-mercaptobutyric acid///3-mercaptobutanoic acid///Butanoic acid, 3-mercapto-, (R)-///26473-49-4///ACMC-20ml8l///Butanoic acid, 3-mercapto-///SCHEMBL98745///CTK0J3246///RQPNXPWEGVCPCX-UHFFFAOYSA-N///115395-16-9///AKOS010616361///NE34218///OR205751",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.3336611,411257.59375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.181655883789062, 1481.2904052734375), (51.198444366455078, 1431.5150146484375), (53.1622314453125, 1411.8677978515625), (55.935188293457031, 1934.0478515625), (56.943061828613281, 8742.240234375), (56.965644836425781, 3022.21923828125), (58.689430236816406, 1329.950439453125), (58.943546295166016, 1656.652587890625), (71.952644348144531, 1714.01171875), (72.937995910644531, 18052.375), (73.938278198242188, 2029.0836181640625), (74.953514099121094, 4059.793701171875), (84.96044921875, 184579.0), (86.490493774414062, 1610.265380859375), (88.932807922363281, 2397.5654296875), (90.948356628417969, 53814.890625), (91.054977416992188, 2830.574951171875), (91.940780639648438, 1911.029052734375), (91.948966979980469, 11998.07421875), (92.050033569335938, 2419.19677734375), (92.947479248046875, 2098.47509765625), (93.070426940917969, 2538.254638671875), (95.049949645996094, 13569.9384765625), (97.00787353515625, 1840.476806640625), (102.97084045410156, 33723.5390625), (106.94297790527344, 3030.904296875), (107.90985870361328, 1622.736083984375), (108.95877075195312, 13851.142578125), (110.060302734375, 13761.4921875), (111.04464721679688, 2115.568359375), (112.60477447509766, 1461.183349609375), (118.94302368164062, 15559.591796875), (120.04486083984375, 25367.48046875), (120.98135375976562, 11917.68359375), (121.02879333496094, 159458.796875), (122.031982421875, 3042.1962890625), (135.52571105957031, 1539.7196044921875), (136.95376586914062, 13183.7080078125), (137.05984497070312, 3000.734375), (137.10783386230469, 2309.56396484375), (137.95654296875, 1558.36376953125), (138.01771545410156, 1848.847412109375), (138.03466796875, 14351.1630859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CAOMCZAIALVUPA-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.134851870875,"CAOMCZAIALVUPA-UHFFFAOYSA-N",13783,"CHEBI:49016///CHEBI:1438","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49016///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:1438","A thia fatty acid anion that is the conjugate base of 3-(methylthio)propionic acid.///A thia fatty acid acid consisting of propionic acid with a methylthio substituent at the 3-position; an intermediate in mammalian methionine metabolism in vitro. The simplest known phytotoxin, it is a blight-inducing toxin produced by the cassava pathogen Xanthomonas campestris manihotis.","C4H8O2S","HMDB01527","http://www.hmdb.ca/metabolites/HMDB01527",null,"InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",null,"C08276","http://www.genome.jp/dbget-bin/www_bget?C08276","LMFA01130006","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01130006","CPD-7672",120.024500496,"3-(Methylthio)propionic acid","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",0,1,0,563,"http://pubchem.ncbi.nlm.nih.gov/compound/563","chebi///lipidmaps///metacyc///hmdb","3-(Methylthio)propionic acid///4-Thiapentanoic acid///646-01-5///3-methylthiopropionate///3-methylthiopropionic acid///3-Methylmercaptopropionic Acid///4-Thiapentanoate///3-(Methylsulfanyl)propanoic acid///3-(methylthio)propionate///3-methyl-thiopropionic acid///3-(methylsulfanyl)propanoate///3-(Methylthio)propanoic acid///3-methylsulfanylpropanoic acid///CHEBI:1438///3-Methylsulfanyl-Propionic Acid///Propanoic acid, 3-(methylthio)-///Propionic acid, 3-(methylthio)-///CAOMCZAIALVUPA-UHFFFAOYSA-N///3-(methyl-sulfanyl)-propanoic acid///T5887708///AC1Q4HDY///ACMC-209nn8///3(methylthio)propanoic acid///AC1L19IM///AC1Q5WG3///UNII-F523ALI47D///KSC498A3D///SCHEMBL342851///CHEMBL116212///F523ALI47D///Propanoic acid,3-(methylthio)-///CTK3J8031///HMDB01527///3-(Methylmercapto)propionic Acid///3-(Methylsulfanyl)propanoic acid #///ZINC1531044///EINECS 211-460-9///ANW-34914///AR-1G4753///LMFA01130006///AKOS000202219///MCULE-9550032941///VZ26103///AN-47076///OR021638///TL8004599///FT-0613814///M0811///C08276",null,13783,"CHEBI:49016///CHEBI:1438","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49016///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:1438","A thia fatty acid anion that is the conjugate base of 3-(methylthio)propionic acid.///A thia fatty acid acid consisting of propionic acid with a methylthio substituent at the 3-position; an intermediate in mammalian methionine metabolism in vitro. The simplest known phytotoxin, it is a blight-inducing toxin produced by the cassava pathogen Xanthomonas campestris manihotis.","C4H8O2S","HMDB01527","http://www.hmdb.ca/metabolites/HMDB01527",null,"InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",null,"C08276","http://www.genome.jp/dbget-bin/www_bget?C08276","LMFA01130006","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01130006","CPD-7672",120.024500496,"3-(Methylthio)propionic acid","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",0,1,0,563,"http://pubchem.ncbi.nlm.nih.gov/compound/563","chebi///lipidmaps///metacyc///hmdb","3-(Methylthio)propionic acid///4-Thiapentanoic acid///646-01-5///3-methylthiopropionate///3-methylthiopropionic acid///3-Methylmercaptopropionic Acid///4-Thiapentanoate///3-(Methylsulfanyl)propanoic acid///3-(methylthio)propionate///3-methyl-thiopropionic acid///3-(methylsulfanyl)propanoate///3-(Methylthio)propanoic acid///3-methylsulfanylpropanoic acid///CHEBI:1438///3-Methylsulfanyl-Propionic Acid///Propanoic acid, 3-(methylthio)-///Propionic acid, 3-(methylthio)-///CAOMCZAIALVUPA-UHFFFAOYSA-N///3-(methyl-sulfanyl)-propanoic acid///T5887708///AC1Q4HDY///ACMC-209nn8///3(methylthio)propanoic acid///AC1L19IM///AC1Q5WG3///UNII-F523ALI47D///KSC498A3D///SCHEMBL342851///CHEMBL116212///F523ALI47D///Propanoic acid,3-(methylthio)-///CTK3J8031///HMDB01527///3-(Methylmercapto)propionic Acid///3-(Methylsulfanyl)propanoic acid #///ZINC1531044///EINECS 211-460-9///ANW-34914///AR-1G4753///LMFA01130006///AKOS000202219///MCULE-9550032941///VZ26103///AN-47076///OR021638///TL8004599///FT-0613814///M0811///C08276",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.3336611,411257.59375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.181655883789062, 1481.2904052734375), (51.198444366455078, 1431.5150146484375), (53.1622314453125, 1411.8677978515625), (55.935188293457031, 1934.0478515625), (56.943061828613281, 8742.240234375), (56.965644836425781, 3022.21923828125), (58.689430236816406, 1329.950439453125), (58.943546295166016, 1656.652587890625), (71.952644348144531, 1714.01171875), (72.937995910644531, 18052.375), (73.938278198242188, 2029.0836181640625), (74.953514099121094, 4059.793701171875), (84.96044921875, 184579.0), (86.490493774414062, 1610.265380859375), (88.932807922363281, 2397.5654296875), (90.948356628417969, 53814.890625), (91.054977416992188, 2830.574951171875), (91.940780639648438, 1911.029052734375), (91.948966979980469, 11998.07421875), (92.050033569335938, 2419.19677734375), (92.947479248046875, 2098.47509765625), (93.070426940917969, 2538.254638671875), (95.049949645996094, 13569.9384765625), (97.00787353515625, 1840.476806640625), (102.97084045410156, 33723.5390625), (106.94297790527344, 3030.904296875), (107.90985870361328, 1622.736083984375), (108.95877075195312, 13851.142578125), (110.060302734375, 13761.4921875), (111.04464721679688, 2115.568359375), (112.60477447509766, 1461.183349609375), (118.94302368164062, 15559.591796875), (120.04486083984375, 25367.48046875), (120.98135375976562, 11917.68359375), (121.02879333496094, 159458.796875), (122.031982421875, 3042.1962890625), (135.52571105957031, 1539.7196044921875), (136.95376586914062, 13183.7080078125), (137.05984497070312, 3000.734375), (137.10783386230469, 2309.56396484375), (137.95654296875, 1558.36376953125), (138.01771545410156, 1848.847412109375), (138.03466796875, 14351.1630859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HZYCAKGEXXKCDM-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.134851870875,"HZYCAKGEXXKCDM-UHFFFAOYSA-N",46229,{"$nulls":3},"C4H8O2S","HMDB35646","http://www.hmdb.ca/metabolites/HMDB35646",null,"InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",{"$nulls":6},120.024500496,"Methyl (methylthio)acetate","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",0,1,0,85522,"http://pubchem.ncbi.nlm.nih.gov/compound/85522","hmdb","Methyl (methylthio)acetate///Methyl 2-(methylthio)acetate///16630-66-3///methyl 2-(methylsulfanyl)acetate///Methyl (methylithio)acetate///Methyl S-methylthioglycolate///methyl 2-methylsulfanylacetate///Acetic acid, (methylthio)-, methyl ester///HZYCAKGEXXKCDM-UHFFFAOYSA-N///Methyl (methylmercapto)acetate///ACMC-1C4WC///AC1L39NF///methyl (methylthio) acetate///methyl 3-methylthio acetate///UNII-GN58C28ML9///W400300_ALDRICH///359440_ALDRICH///AC1Q449J///GN58C28ML9///SCHEMBL1780903///69340_FLUKA///CTK4D2299///Methyl (methylsulfanyl)acetate #///AC1Q6030///ACT08734///ZINC4262387///EINECS 240-683-4///(Methylthio)acetic Acid Methyl Ester///AR-1J4443///ZINC04262387///AKOS005259026///methylsulfanyl-acetic acid methyl ester///TRA0082846///AJ-49887///AK-47927///AN-17480///OR012322///SC-20536///AB0129642///Acetic acid,2-(methylthio)-, methyl ester///DB-030006///KB-117057///TC-166309///FT-0637387///M2296///EN300-62323///X-4003///I09-1652",null,46229,{"$nulls":3},"C4H8O2S","HMDB35646","http://www.hmdb.ca/metabolites/HMDB35646",null,"InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",{"$nulls":6},120.024500496,"Methyl (methylthio)acetate","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",0,1,0,85522,"http://pubchem.ncbi.nlm.nih.gov/compound/85522","hmdb","Methyl (methylthio)acetate///Methyl 2-(methylthio)acetate///16630-66-3///methyl 2-(methylsulfanyl)acetate///Methyl (methylithio)acetate///Methyl S-methylthioglycolate///methyl 2-methylsulfanylacetate///Acetic acid, (methylthio)-, methyl ester///HZYCAKGEXXKCDM-UHFFFAOYSA-N///Methyl (methylmercapto)acetate///ACMC-1C4WC///AC1L39NF///methyl (methylthio) acetate///methyl 3-methylthio acetate///UNII-GN58C28ML9///W400300_ALDRICH///359440_ALDRICH///AC1Q449J///GN58C28ML9///SCHEMBL1780903///69340_FLUKA///CTK4D2299///Methyl (methylsulfanyl)acetate #///AC1Q6030///ACT08734///ZINC4262387///EINECS 240-683-4///(Methylthio)acetic Acid Methyl Ester///AR-1J4443///ZINC04262387///AKOS005259026///methylsulfanyl-acetic acid methyl ester///TRA0082846///AJ-49887///AK-47927///AN-17480///OR012322///SC-20536///AB0129642///Acetic acid,2-(methylthio)-, methyl ester///DB-030006///KB-117057///TC-166309///FT-0637387///M2296///EN300-62323///X-4003///I09-1652",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.3336611,411257.59375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.181655883789062, 1481.2904052734375), (51.198444366455078, 1431.5150146484375), (53.1622314453125, 1411.8677978515625), (55.935188293457031, 1934.0478515625), (56.943061828613281, 8742.240234375), (56.965644836425781, 3022.21923828125), (58.689430236816406, 1329.950439453125), (58.943546295166016, 1656.652587890625), (71.952644348144531, 1714.01171875), (72.937995910644531, 18052.375), (73.938278198242188, 2029.0836181640625), (74.953514099121094, 4059.793701171875), (84.96044921875, 184579.0), (86.490493774414062, 1610.265380859375), (88.932807922363281, 2397.5654296875), (90.948356628417969, 53814.890625), (91.054977416992188, 2830.574951171875), (91.940780639648438, 1911.029052734375), (91.948966979980469, 11998.07421875), (92.050033569335938, 2419.19677734375), (92.947479248046875, 2098.47509765625), (93.070426940917969, 2538.254638671875), (95.049949645996094, 13569.9384765625), (97.00787353515625, 1840.476806640625), (102.97084045410156, 33723.5390625), (106.94297790527344, 3030.904296875), (107.90985870361328, 1622.736083984375), (108.95877075195312, 13851.142578125), (110.060302734375, 13761.4921875), (111.04464721679688, 2115.568359375), (112.60477447509766, 1461.183349609375), (118.94302368164062, 15559.591796875), (120.04486083984375, 25367.48046875), (120.98135375976562, 11917.68359375), (121.02879333496094, 159458.796875), (122.031982421875, 3042.1962890625), (135.52571105957031, 1539.7196044921875), (136.95376586914062, 13183.7080078125), (137.05984497070312, 3000.734375), (137.10783386230469, 2309.56396484375), (137.95654296875, 1558.36376953125), (138.01771545410156, 1848.847412109375), (138.03466796875, 14351.1630859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LDTLDBDUBGAEDT-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.134851870875,"LDTLDBDUBGAEDT-UHFFFAOYSA-N",66752,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",{"$nulls":5},"CPD-16950",120.024500496,"METHYL 3-MERCAPTOPROPIONATE","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",0,1,0,18050,"http://pubchem.ncbi.nlm.nih.gov/compound/18050","metacyc","METHYL 3-MERCAPTOPROPIONATE///2935-90-2///Methyl 3-sulfanylpropanoate///Methyl3-mercaptopropionate///3-Mercaptopropionic acid methyl ester///Propanoic acid, 3-mercapto-, methyl ester///methyl 3-mercaptopropanoate///Propionic acid, 3-mercapto-, methyl ester///Methyl .beta.-mercaptopropionate///HSDB 5905///LDTLDBDUBGAEDT-UHFFFAOYSA-N///EINECS 220-912-4///NSC 137814///methyl-mercaptopropanoate///DSSTox_CID_7509///ACMC-209h8g///methyl-3-mercaptopropanoate///UNII-V920F0BCRZ///methyl 3-mercaptopropionoate///Methyl 3-sulphanylpropanoate///DSSTox_RID_78480///methyl 3 -mercaptopropanoate///methyl 3-mercapto-propionate///V920F0BCRZ///DSSTox_GSID_27509///Methyl-3-mercapto propionate///Methyl beta-mercaptopropionate///Methyl 3-sulfanylpropanoate #///SCHEMBL162344///108987_ALDRICH///3-mercaptopropionic acid methyl///AC1L2B92///Jsp005590///CHEMBL3188420///CTK3J0009///LDTLDBDUBGAEDT-UHFFFAOYSA-///ZINC3860879///Tox21_200030///ANW-26606///NSC137814///ZINC03860879///3-mercapto-propionic acid methyl ester///3-mercaptopropionic acid, methyl ester///AKOS009031173///MCULE-1695345183///NSC-137814///RP19380///TRA0055252///NCGC00248499-01///NCGC00257584-01///AN-20199///BC219495///KB-54157///OR021637///OR254013///Propanoic acid,3-mercapto-, methyl ester///CAS-2935-90-2///LS-121512///TR-012791///FT-0628568///LT02056497///M1434///V4531///Propionic acid, 3-mercapto-, methyl ester (8CI)///I09-1123///Q-200382///F0001-0912///InChI=1/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3",null,66752,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",{"$nulls":5},"CPD-16950",120.024500496,"METHYL 3-MERCAPTOPROPIONATE","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",0,1,0,18050,"http://pubchem.ncbi.nlm.nih.gov/compound/18050","metacyc","METHYL 3-MERCAPTOPROPIONATE///2935-90-2///Methyl 3-sulfanylpropanoate///Methyl3-mercaptopropionate///3-Mercaptopropionic acid methyl ester///Propanoic acid, 3-mercapto-, methyl ester///methyl 3-mercaptopropanoate///Propionic acid, 3-mercapto-, methyl ester///Methyl .beta.-mercaptopropionate///HSDB 5905///LDTLDBDUBGAEDT-UHFFFAOYSA-N///EINECS 220-912-4///NSC 137814///methyl-mercaptopropanoate///DSSTox_CID_7509///ACMC-209h8g///methyl-3-mercaptopropanoate///UNII-V920F0BCRZ///methyl 3-mercaptopropionoate///Methyl 3-sulphanylpropanoate///DSSTox_RID_78480///methyl 3 -mercaptopropanoate///methyl 3-mercapto-propionate///V920F0BCRZ///DSSTox_GSID_27509///Methyl-3-mercapto propionate///Methyl beta-mercaptopropionate///Methyl 3-sulfanylpropanoate #///SCHEMBL162344///108987_ALDRICH///3-mercaptopropionic acid methyl///AC1L2B92///Jsp005590///CHEMBL3188420///CTK3J0009///LDTLDBDUBGAEDT-UHFFFAOYSA-///ZINC3860879///Tox21_200030///ANW-26606///NSC137814///ZINC03860879///3-mercapto-propionic acid methyl ester///3-mercaptopropionic acid, methyl ester///AKOS009031173///MCULE-1695345183///NSC-137814///RP19380///TRA0055252///NCGC00248499-01///NCGC00257584-01///AN-20199///BC219495///KB-54157///OR021637///OR254013///Propanoic acid,3-mercapto-, methyl ester///CAS-2935-90-2///LS-121512///TR-012791///FT-0628568///LT02056497///M1434///V4531///Propionic acid, 3-mercapto-, methyl ester (8CI)///I09-1123///Q-200382///F0001-0912///InChI=1/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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[138,1.3336611,411257.59375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.181655883789062, 1481.2904052734375), (51.198444366455078, 1431.5150146484375), (53.1622314453125, 1411.8677978515625), (55.935188293457031, 1934.0478515625), (56.943061828613281, 8742.240234375), (56.965644836425781, 3022.21923828125), (58.689430236816406, 1329.950439453125), (58.943546295166016, 1656.652587890625), (71.952644348144531, 1714.01171875), (72.937995910644531, 18052.375), (73.938278198242188, 2029.0836181640625), (74.953514099121094, 4059.793701171875), (84.96044921875, 184579.0), (86.490493774414062, 1610.265380859375), (88.932807922363281, 2397.5654296875), (90.948356628417969, 53814.890625), (91.054977416992188, 2830.574951171875), (91.940780639648438, 1911.029052734375), (91.948966979980469, 11998.07421875), (92.050033569335938, 2419.19677734375), (92.947479248046875, 2098.47509765625), (93.070426940917969, 2538.254638671875), (95.049949645996094, 13569.9384765625), (97.00787353515625, 1840.476806640625), (102.97084045410156, 33723.5390625), (106.94297790527344, 3030.904296875), (107.90985870361328, 1622.736083984375), (108.95877075195312, 13851.142578125), (110.060302734375, 13761.4921875), (111.04464721679688, 2115.568359375), (112.60477447509766, 1461.183349609375), (118.94302368164062, 15559.591796875), (120.04486083984375, 25367.48046875), (120.98135375976562, 11917.68359375), (121.02879333496094, 159458.796875), (122.031982421875, 3042.1962890625), (135.52571105957031, 1539.7196044921875), (136.95376586914062, 13183.7080078125), (137.05984497070312, 3000.734375), (137.10783386230469, 2309.56396484375), (137.95654296875, 1558.36376953125), (138.01771545410156, 1848.847412109375), (138.03466796875, 14351.1630859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JVSFQJZRHXAUGT-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.25863921529e-07,"d":"3.26E-07"},"JVSFQJZRHXAUGT-UHFFFAOYSA-N",58209,{"$nulls":3},"C5H9ClO",{"$nulls":3},"InChI=1S/C5H9ClO/c1-5(2,3)4(6)7/h1-3H3","JVSFQJZRHXAUGT-UHFFFAOYSA-N",{"$nulls":6},120.034192588,"Pivaloyl chloride","InChI=1S/C5H9ClO/c1-5(2,3)4(6)7/h1-3H3","JVSFQJZRHXAUGT-UHFFFAOYSA-N","InChI=1S/C5H9ClO/c1-5(2,3)4(6)7/h1-3H3","JVSFQJZRHXAUGT-UHFFFAOYSA-N",0,1,0,62493,"http://pubchem.ncbi.nlm.nih.gov/compound/62493","wikidata","Pivaloyl chloride///Trimethylacetyl chloride///3282-30-2///2,2-DIMETHYLPROPANOYL CHLORIDE///Pivalyl chloride///Propanoyl chloride, 2,2-dimethyl-///2,2-Dimethylpropionyl chloride///pivaloylchloride///Pivalic acid chloride///2,2-dimethyl-propionyl chloride///2,2-Dimethyl-propanoyl chloride///JVSFQJZRHXAUGT-UHFFFAOYSA-N///pivalic chloride///Pivaloyl chlorid///pivaloyl-chloride///Pivalolyl chloride///(pivaloyl) chloride///Neopentanoyl chloride///trimethylacetylchloride///trimehtylacetyl chloride///trimethyl acetylchloride///Trimethylacetyl-chloride///t-butylcarbonyl chloride///trimethylacetoyl chloride///ACMC-1CPAY///Trimethyl acetyl chloride///DSSTox_CID_7529///AC1L1X8E///AC1Q1LR7///Acetyl chloride, trimethyl-///SCHEMBL1404///DSSTox_RID_78491///UNII-JQ82J0O21T///DSSTox_GSID_27529///2,2-dimethylpropanoylchloride///2,2-dimethylpropionylchloride///T72605_ALDRICH///KSC222E6P///JQ82J0O21T///Jsp006038///2,2,2-trimethylacetyl chloride///2,2-dimethyl propanoyl chloride///CHEMBL3183814///80910_FLUKA///CTK1C2267///BB_SC-6723///ZINC1534960///EINECS 221-921-6///Tox21_200646///ANW-27459///BBL011382///FC0856///SBB060922///STL146483///UN2438///ZINC01534960///AKOS000121190///MCULE-2528821101///RP19393///TRA0047513///UN 2438///NCGC00248779-01///NCGC00258200-01///CJ-05274///OR036911///CAS-3282-30-2///KB-259330///TR-013770///FT-0652320///P0677///ST51047018///Trimethylacetyl chloride [UN2438]  [Poison]///31480-EP2269990A1///31480-EP2269992A1///31480-EP2272537A2///31480-EP2272829A2///31480-EP2272839A1///31480-EP2272840A1///31480-EP2277878A1///31480-EP2281818A1///31480-EP2289887A2///31480-EP2289888A2///31480-EP2292596A2///31480-EP2298768A1///31480-EP2298776A1///31480-EP2305640A2///31480-EP2305652A2///31480-EP2305682A1///31480-EP2308857A1///31480-EP2308858A1///31480-EP2308879A1///31480-EP2311816A1///31480-EP2311817A1///31480-EP2371811A2///40245-EP2277878A1///40245-EP2301923A1///40245-EP2305640A2///40245-EP2308873A1///40245-EP2311830A1///60464-EP2298734A2///60464-EP2308873A1///A821441///I14-0320///InChI=1/C5H9ClO/c1-5(2,3)4(6)7/h1-3H///F2190-0014",null,58209,{"$nulls":3},"C5H9ClO",{"$nulls":3},"InChI=1S/C5H9ClO/c1-5(2,3)4(6)7/h1-3H3","JVSFQJZRHXAUGT-UHFFFAOYSA-N",{"$nulls":6},120.034192588,"Pivaloyl chloride","InChI=1S/C5H9ClO/c1-5(2,3)4(6)7/h1-3H3","JVSFQJZRHXAUGT-UHFFFAOYSA-N","InChI=1S/C5H9ClO/c1-5(2,3)4(6)7/h1-3H3","JVSFQJZRHXAUGT-UHFFFAOYSA-N",0,1,0,62493,"http://pubchem.ncbi.nlm.nih.gov/compound/62493","wikidata","Pivaloyl chloride///Trimethylacetyl chloride///3282-30-2///2,2-DIMETHYLPROPANOYL CHLORIDE///Pivalyl chloride///Propanoyl chloride, 2,2-dimethyl-///2,2-Dimethylpropionyl chloride///pivaloylchloride///Pivalic acid chloride///2,2-dimethyl-propionyl chloride///2,2-Dimethyl-propanoyl chloride///JVSFQJZRHXAUGT-UHFFFAOYSA-N///pivalic chloride///Pivaloyl chlorid///pivaloyl-chloride///Pivalolyl chloride///(pivaloyl) chloride///Neopentanoyl chloride///trimethylacetylchloride///trimehtylacetyl chloride///trimethyl acetylchloride///Trimethylacetyl-chloride///t-butylcarbonyl chloride///trimethylacetoyl chloride///ACMC-1CPAY///Trimethyl acetyl chloride///DSSTox_CID_7529///AC1L1X8E///AC1Q1LR7///Acetyl chloride, trimethyl-///SCHEMBL1404///DSSTox_RID_78491///UNII-JQ82J0O21T///DSSTox_GSID_27529///2,2-dimethylpropanoylchloride///2,2-dimethylpropionylchloride///T72605_ALDRICH///KSC222E6P///JQ82J0O21T///Jsp006038///2,2,2-trimethylacetyl chloride///2,2-dimethyl propanoyl chloride///CHEMBL3183814///80910_FLUKA///CTK1C2267///BB_SC-6723///ZINC1534960///EINECS 221-921-6///Tox21_200646///ANW-27459///BBL011382///FC0856///SBB060922///STL146483///UN2438///ZINC01534960///AKOS000121190///MCULE-2528821101///RP19393///TRA0047513///UN 2438///NCGC00248779-01///NCGC00258200-01///CJ-05274///OR036911///CAS-3282-30-2///KB-259330///TR-013770///FT-0652320///P0677///ST51047018///Trimethylacetyl chloride [UN2438]  [Poison]///31480-EP2269990A1///31480-EP2269992A1///31480-EP2272537A2///31480-EP2272829A2///31480-EP2272839A1///31480-EP2272840A1///31480-EP2277878A1///31480-EP2281818A1///31480-EP2289887A2///31480-EP2289888A2///31480-EP2292596A2///31480-EP2298768A1///31480-EP2298776A1///31480-EP2305640A2///31480-EP2305652A2///31480-EP2305682A1///31480-EP2308857A1///31480-EP2308858A1///31480-EP2308879A1///31480-EP2311816A1///31480-EP2311817A1///31480-EP2371811A2///40245-EP2277878A1///40245-EP2301923A1///40245-EP2305640A2///40245-EP2308873A1///40245-EP2311830A1///60464-EP2298734A2///60464-EP2308873A1///A821441///I14-0320///InChI=1/C5H9ClO/c1-5(2,3)4(6)7/h1-3H///F2190-0014",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,1.3336611,411257.59375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.181655883789062, 1481.2904052734375), (51.198444366455078, 1431.5150146484375), (53.1622314453125, 1411.8677978515625), (55.935188293457031, 1934.0478515625), (56.943061828613281, 8742.240234375), (56.965644836425781, 3022.21923828125), (58.689430236816406, 1329.950439453125), (58.943546295166016, 1656.652587890625), (71.952644348144531, 1714.01171875), (72.937995910644531, 18052.375), (73.938278198242188, 2029.0836181640625), (74.953514099121094, 4059.793701171875), (84.96044921875, 184579.0), (86.490493774414062, 1610.265380859375), (88.932807922363281, 2397.5654296875), (90.948356628417969, 53814.890625), (91.054977416992188, 2830.574951171875), (91.940780639648438, 1911.029052734375), (91.948966979980469, 11998.07421875), (92.050033569335938, 2419.19677734375), (92.947479248046875, 2098.47509765625), (93.070426940917969, 2538.254638671875), (95.049949645996094, 13569.9384765625), (97.00787353515625, 1840.476806640625), (102.97084045410156, 33723.5390625), (106.94297790527344, 3030.904296875), (107.90985870361328, 1622.736083984375), (108.95877075195312, 13851.142578125), (110.060302734375, 13761.4921875), (111.04464721679688, 2115.568359375), (112.60477447509766, 1461.183349609375), (118.94302368164062, 15559.591796875), (120.04486083984375, 25367.48046875), (120.98135375976562, 11917.68359375), (121.02879333496094, 159458.796875), (122.031982421875, 3042.1962890625), (135.52571105957031, 1539.7196044921875), (136.95376586914062, 13183.7080078125), (137.05984497070312, 3000.734375), (137.10783386230469, 2309.56396484375), (137.95654296875, 1558.36376953125), (138.01771545410156, 1848.847412109375), (138.03466796875, 14351.1630859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JLMHZVYLAQPMOZ-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00206378814338,"JLMHZVYLAQPMOZ-UHFFFAOYSA-N",55576,{"$nulls":3},"C3H8N2OS",{"$nulls":3},"InChI=1S/C3H8N2OS/c1-4-3(7)5-2-6/h6H,2H2,1H3,(H2,4,5,7)","JLMHZVYLAQPMOZ-UHFFFAOYSA-N",{"$nulls":6},120.035733876,"Noxytiolin","InChI=1S/C3H8N2OS/c1-4-3(7)5-2-6/h6H,2H2,1H3,(H2,4,5,7)","JLMHZVYLAQPMOZ-UHFFFAOYSA-N","InChI=1S/C3H8N2OS/c1-4-3(7)5-2-6/h6H,2H2,1H3,(H2,4,5,7)","JLMHZVYLAQPMOZ-UHFFFAOYSA-N",0,1,0,5251503,"http://pubchem.ncbi.nlm.nih.gov/compound/5251503","wikidata","Noxytiolin///Noxythiolin///Noxythioline///Noxytioline///Gynaflex///Noxyflex S///UNII-4DN3AF1FU6///4DN3AF1FU6///N-(Hydroxymethyl)-N'-methylthiourea///1-Hydroxymethyl-3-methyl-2-thiourea///15599-39-0///1-(Hydroxymethyl)-3-methyl-2-thiourea///Thiourea, N-(hydroxymethyl)-N'-methyl-///Urea, 1-(hydroxymethyl)-3-methyl-2-thio-///Noxitolina///Noxytiolinum///Noxyflex///Noxyflex (TN)///Noxytiolin (INN)///AC1NQO8X///Noxytiolin [INN:BAN:DCF]///SCHEMBL171505///CHEMBL2106441///JLMHZVYLAQPMOZ-UHFFFAOYSA-N///1-(hydroxymethyl)-3-methylthiourea///ZINC1482128///AKOS006239550///OR278443///FT-0693781///D07426",null,55576,{"$nulls":3},"C3H8N2OS",{"$nulls":3},"InChI=1S/C3H8N2OS/c1-4-3(7)5-2-6/h6H,2H2,1H3,(H2,4,5,7)","JLMHZVYLAQPMOZ-UHFFFAOYSA-N",{"$nulls":6},120.035733876,"Noxytiolin","InChI=1S/C3H8N2OS/c1-4-3(7)5-2-6/h6H,2H2,1H3,(H2,4,5,7)","JLMHZVYLAQPMOZ-UHFFFAOYSA-N","InChI=1S/C3H8N2OS/c1-4-3(7)5-2-6/h6H,2H2,1H3,(H2,4,5,7)","JLMHZVYLAQPMOZ-UHFFFAOYSA-N",0,1,0,5251503,"http://pubchem.ncbi.nlm.nih.gov/compound/5251503","wikidata","Noxytiolin///Noxythiolin///Noxythioline///Noxytioline///Gynaflex///Noxyflex S///UNII-4DN3AF1FU6///4DN3AF1FU6///N-(Hydroxymethyl)-N'-methylthiourea///1-Hydroxymethyl-3-methyl-2-thiourea///15599-39-0///1-(Hydroxymethyl)-3-methyl-2-thiourea///Thiourea, N-(hydroxymethyl)-N'-methyl-///Urea, 1-(hydroxymethyl)-3-methyl-2-thio-///Noxitolina///Noxytiolinum///Noxyflex///Noxyflex (TN)///Noxytiolin (INN)///AC1NQO8X///Noxytiolin [INN:BAN:DCF]///SCHEMBL171505///CHEMBL2106441///JLMHZVYLAQPMOZ-UHFFFAOYSA-N///1-(hydroxymethyl)-3-methylthiourea///ZINC1482128///AKOS006239550///OR278443///FT-0693781///D07426",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.6110369,12353343,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.119796752929688, 5751.80517578125), (56.965755462646484, 680623.375), (61.375774383544922, 7474.71533203125), (66.278610229492188, 7374.11962890625), (78.034530639648438, 28690.771484375), (79.042533874511719, 26113.0625), (80.050300598144531, 6970.1728515625), (80.383041381835938, 5858.439453125), (93.058059692382812, 7620.5947265625), (94.066024780273438, 7706.36181640625), (96.044998168945312, 198123.265625), (97.288734436035156, 6210.51611328125), (97.991836547851562, 36489.0859375), (108.04490661621094, 74858.7421875), (110.06041717529297, 104441.03125), (111.03157043457031, 9127.31640625), (111.04449462890625, 67419.5078125), (120.04483795166016, 218029.90625), (121.02872467041016, 57921.734375), (124.03957366943359, 74025.25), (137.73667907714844, 6653.60693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YNBADRVTZLEFNH-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0177790246893,"YNBADRVTZLEFNH-UHFFFAOYSA-N",148703,{"$nulls":3},"C7H7NO2","HMDB29806","http://www.hmdb.ca/metabolites/HMDB29806",null,"InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"METHYL NICOTINATE","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",0,1,0,7151,"http://pubchem.ncbi.nlm.nih.gov/compound/7151","hmdb","METHYL NICOTINATE///93-60-7///Nikomet///Nicotinic acid methyl ester///Methylnicotinate///Nicometh///Methyl 3-pyridinecarboxylate///methyl pyridine-3-carboxylate///3-Pyridinecarboxylic acid, methyl ester///Methyl-nicotinate///Nicotinic acid, methyl ester///3-(Carbomethoxy)pyridine///m-(Methoxycarbonyl)pyridine///3-(Methoxycarbonyl)pyridine///3-Picolinic acid methyl ester///UNII-7B1AVU9DJN///NSC 13126///FEMA No. 3709///YNBADRVTZLEFNH-UHFFFAOYSA-N///EINECS 202-261-8///MFCD00006388///3-Carbomethoxypyridine///BRN 0113951///NCGC00159479-02///AI3-19241///WLN: T6NJ CVO1///DSSTox_CID_24471///DSSTox_RID_80253///DSSTox_GSID_44471///CAS-93-60-7///123574-61-8///Heat spray///3PyrCOOMe///Heat spray (TN)///Nicotinic acid methyl///ACMC-20aioj///PubChem11724///AC1Q5ZBZ///7B1AVU9DJN///Methyl nicotinate (USAN)///AC1L1O4J///SCHEMBL24566///M59203_ALDRICH///KSC274Q6R///W370908_ALDRICH///CHEMBL379845///ZINC1706///3-Picolinic acid  methyl ester///72420_FLUKA///BB_SC-6260",null,148703,{"$nulls":3},"C7H7NO2","HMDB29806","http://www.hmdb.ca/metabolites/HMDB29806",null,"InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"METHYL NICOTINATE","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",0,1,0,7151,"http://pubchem.ncbi.nlm.nih.gov/compound/7151","hmdb","METHYL NICOTINATE///93-60-7///Nikomet///Nicotinic acid methyl ester///Methylnicotinate///Nicometh///Methyl 3-pyridinecarboxylate///methyl pyridine-3-carboxylate///3-Pyridinecarboxylic acid, methyl ester///Methyl-nicotinate///Nicotinic acid, methyl ester///3-(Carbomethoxy)pyridine///m-(Methoxycarbonyl)pyridine///3-(Methoxycarbonyl)pyridine///3-Picolinic acid methyl ester///UNII-7B1AVU9DJN///NSC 13126///FEMA No. 3709///YNBADRVTZLEFNH-UHFFFAOYSA-N///EINECS 202-261-8///MFCD00006388///3-Carbomethoxypyridine///BRN 0113951///NCGC00159479-02///AI3-19241///WLN: T6NJ CVO1///DSSTox_CID_24471///DSSTox_RID_80253///DSSTox_GSID_44471///CAS-93-60-7///123574-61-8///Heat spray///3PyrCOOMe///Heat spray (TN)///Nicotinic acid methyl///ACMC-20aioj///PubChem11724///AC1Q5ZBZ///7B1AVU9DJN///Methyl nicotinate (USAN)///AC1L1O4J///SCHEMBL24566///M59203_ALDRICH///KSC274Q6R///W370908_ALDRICH///CHEMBL379845///ZINC1706///3-Picolinic acid  methyl ester///72420_FLUKA///BB_SC-6260",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.6110369,12353343,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.119796752929688, 5751.80517578125), (56.965755462646484, 680623.375), (61.375774383544922, 7474.71533203125), (66.278610229492188, 7374.11962890625), (78.034530639648438, 28690.771484375), (79.042533874511719, 26113.0625), (80.050300598144531, 6970.1728515625), (80.383041381835938, 5858.439453125), (93.058059692382812, 7620.5947265625), (94.066024780273438, 7706.36181640625), (96.044998168945312, 198123.265625), (97.288734436035156, 6210.51611328125), (97.991836547851562, 36489.0859375), (108.04490661621094, 74858.7421875), (110.06041717529297, 104441.03125), (111.03157043457031, 9127.31640625), (111.04449462890625, 67419.5078125), (120.04483795166016, 218029.90625), (121.02872467041016, 57921.734375), (124.03957366943359, 74025.25), (137.73667907714844, 6653.60693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RWZYAGGXGHYGMB-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.024195421234,"RWZYAGGXGHYGMB-UHFFFAOYSA-N",110602,"CHEBI:30754///CHEBI:16567","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30754///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16567","An aminobenzoic acid that is benzoic acid having a single amino substituent located at position 2. It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system.///An aminobenzoate that is the conjugate base of anthranilic acid, obtained by deprotonation of the carboxy group.","C7H7NO2","HMDB01123","http://www.hmdb.ca/metabolites/HMDB01123",null,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",null,"C00108","http://www.genome.jp/dbget-bin/www_bget?C00108",null,null,"ANTHRANILATE",137.047678464,"anthranilic acid","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",0,1,0,227,"http://pubchem.ncbi.nlm.nih.gov/compound/227","chebi///msmls///wikidata///metacyc///hmdb","anthranilic acid///2-aminobenzoic acid///o-aminobenzoic acid///118-92-3///anthranilate///o-Anthranilic acid///o-Carboxyaniline///2-Carboxyaniline///vitamin L1///Benzoic acid, 2-amino-///1-Amino-2-carboxybenzene///Carboxyaniline///2-amino-Benzoic acid///Vitamin L///Kyselina anthranilova///Kyselina o-aminobenzoova///Benzoic acid, o-amino-///NCI-C01730///Anthranate///Caswell No. 033G///Anthranic acid///o-Anthranilate///o-amino-Benzoate///2-amino-Benzoate///6-AMINOBENZOIC ACID///amino benzoic acid///anthranilic acid gr///Kyselina anthranilova [Czech]///2-Aminophenylacetate///o-Aminobenzoate///o-amino-Benzoic acid///2-amino benzoic acid///Benzoic acid, amino-///Kyselina o-aminobenzoova [Czech]///NSC 144///H-2-Abz-OH///CCRIS 49///BRN 0471803///UNII-0YS975XI6W///AI3-02408///CHEBI:30754///HSDB 1321///RWZYAGGXGHYGMB-UHFFFAOYSA-N///EINECS 204-287-5///SBB007560///NCGC00091175-01///DSSTox_CID_94///Cupric anthranilate///NSC 3937///DSSTox_RID_75363",null,110602,"CHEBI:30754///CHEBI:16567","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30754///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16567","An aminobenzoic acid that is benzoic acid having a single amino substituent located at position 2. It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system.///An aminobenzoate that is the conjugate base of anthranilic acid, obtained by deprotonation of the carboxy group.","C7H7NO2","HMDB01123","http://www.hmdb.ca/metabolites/HMDB01123",null,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",null,"C00108","http://www.genome.jp/dbget-bin/www_bget?C00108",null,null,"ANTHRANILATE",137.047678464,"anthranilic acid","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",0,1,0,227,"http://pubchem.ncbi.nlm.nih.gov/compound/227","chebi///msmls///wikidata///metacyc///hmdb","anthranilic acid///2-aminobenzoic acid///o-aminobenzoic acid///118-92-3///anthranilate///o-Anthranilic acid///o-Carboxyaniline///2-Carboxyaniline///vitamin L1///Benzoic acid, 2-amino-///1-Amino-2-carboxybenzene///Carboxyaniline///2-amino-Benzoic acid///Vitamin L///Kyselina anthranilova///Kyselina o-aminobenzoova///Benzoic acid, o-amino-///NCI-C01730///Anthranate///Caswell No. 033G///Anthranic acid///o-Anthranilate///o-amino-Benzoate///2-amino-Benzoate///6-AMINOBENZOIC ACID///amino benzoic acid///anthranilic acid gr///Kyselina anthranilova [Czech]///2-Aminophenylacetate///o-Aminobenzoate///o-amino-Benzoic acid///2-amino benzoic acid///Benzoic acid, amino-///Kyselina o-aminobenzoova [Czech]///NSC 144///H-2-Abz-OH///CCRIS 49///BRN 0471803///UNII-0YS975XI6W///AI3-02408///CHEBI:30754///HSDB 1321///RWZYAGGXGHYGMB-UHFFFAOYSA-N///EINECS 204-287-5///SBB007560///NCGC00091175-01///DSSTox_CID_94///Cupric anthranilate///NSC 3937///DSSTox_RID_75363",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.6110369,12353343,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.119796752929688, 5751.80517578125), (56.965755462646484, 680623.375), (61.375774383544922, 7474.71533203125), (66.278610229492188, 7374.11962890625), (78.034530639648438, 28690.771484375), (79.042533874511719, 26113.0625), (80.050300598144531, 6970.1728515625), (80.383041381835938, 5858.439453125), (93.058059692382812, 7620.5947265625), (94.066024780273438, 7706.36181640625), (96.044998168945312, 198123.265625), (97.288734436035156, 6210.51611328125), (97.991836547851562, 36489.0859375), (108.04490661621094, 74858.7421875), (110.06041717529297, 104441.03125), (111.03157043457031, 9127.31640625), (111.04449462890625, 67419.5078125), (120.04483795166016, 218029.90625), (121.02872467041016, 57921.734375), (124.03957366943359, 74025.25), (137.73667907714844, 6653.60693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RZOKQIPOABEQAM-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0257567531568,"RZOKQIPOABEQAM-UHFFFAOYSA-N",111356,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",{"$nulls":5},"CPD-9030",137.047678464,"6-Methylnicotinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",0,1,0,137860,"http://pubchem.ncbi.nlm.nih.gov/compound/137860","metacyc","6-Methylnicotinic acid///3222-47-7///6-Methylpyridine-3-carboxylic acid///6-methyl nicotinic acid///2-Methylpyridine-5-carboxylic acid///RZOKQIPOABEQAM-UHFFFAOYSA-N///2-Methyl-5-pyridinecarboxylic acid///2-Methyl-5-pyridine carboxylic acid///MFCD00006341///SBB006666///3-pyridinecarboxylic acid, 6-methyl-///6-Methylnicotinicacid///PubChem1218///6-methyl nicotinicacid///6-methylnicotinoic acid///ACMC-209hrw///6-methyl-nicotinic acid///AC1L3BJ1///KSC223I4N///SCHEMBL181465///284750_ALDRICH///AC1Q2P25///AC1Q2P26///Jsp005965///CTK1C3446///ZINC391224///5-CARBOXY-2-METHYLPYRIDINE///6-methyl-3-pyridinecarboxylic acid///ACT02455///STR05891///6- methylpyridine-3-carboxylic acid///ANW-27306///BBL001602///CM-204///FC0307///NSC527351///RW1137///STL110021///AKOS000265507///AB00723///AC-2544///CS20324///LS20541///MCULE-5464563726///NSC-527351///PS-3681///RP01107///AJ-21070///AK-29149///AM803692",null,111356,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",{"$nulls":5},"CPD-9030",137.047678464,"6-Methylnicotinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",0,1,0,137860,"http://pubchem.ncbi.nlm.nih.gov/compound/137860","metacyc","6-Methylnicotinic acid///3222-47-7///6-Methylpyridine-3-carboxylic acid///6-methyl nicotinic acid///2-Methylpyridine-5-carboxylic acid///RZOKQIPOABEQAM-UHFFFAOYSA-N///2-Methyl-5-pyridinecarboxylic acid///2-Methyl-5-pyridine carboxylic acid///MFCD00006341///SBB006666///3-pyridinecarboxylic acid, 6-methyl-///6-Methylnicotinicacid///PubChem1218///6-methyl nicotinicacid///6-methylnicotinoic acid///ACMC-209hrw///6-methyl-nicotinic acid///AC1L3BJ1///KSC223I4N///SCHEMBL181465///284750_ALDRICH///AC1Q2P25///AC1Q2P26///Jsp005965///CTK1C3446///ZINC391224///5-CARBOXY-2-METHYLPYRIDINE///6-methyl-3-pyridinecarboxylic acid///ACT02455///STR05891///6- methylpyridine-3-carboxylic acid///ANW-27306///BBL001602///CM-204///FC0307///NSC527351///RW1137///STL110021///AKOS000265507///AB00723///AC-2544///CS20324///LS20541///MCULE-5464563726///NSC-527351///PS-3681///RP01107///AJ-21070///AK-29149///AM803692",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.6110369,12353343,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.119796752929688, 5751.80517578125), (56.965755462646484, 680623.375), (61.375774383544922, 7474.71533203125), (66.278610229492188, 7374.11962890625), (78.034530639648438, 28690.771484375), (79.042533874511719, 26113.0625), (80.050300598144531, 6970.1728515625), (80.383041381835938, 5858.439453125), (93.058059692382812, 7620.5947265625), (94.066024780273438, 7706.36181640625), (96.044998168945312, 198123.265625), (97.288734436035156, 6210.51611328125), (97.991836547851562, 36489.0859375), (108.04490661621094, 74858.7421875), (110.06041717529297, 104441.03125), (111.03157043457031, 9127.31640625), (111.04449462890625, 67419.5078125), (120.04483795166016, 218029.90625), (121.02872467041016, 57921.734375), (124.03957366943359, 74025.25), (137.73667907714844, 6653.60693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PLAZTCDQAHEYBI-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0180519783567,"PLAZTCDQAHEYBI-UHFFFAOYSA-N",94455,"CHEBI:33098","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33098","A mononitrotoluene that is toluene carrying a nitro substituent at position 2.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",null,"C19597","http://www.genome.jp/dbget-bin/www_bget?C19597",null,null,"2-NITROTOLUENE",137.047678464,"2-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",0,1,0,6944,"http://pubchem.ncbi.nlm.nih.gov/compound/6944","chebi///wikidata///metacyc","2-Nitrotoluene///1-Methyl-2-nitrobenzene///O-NITROTOLUENE///88-72-2///o-Nitrotoluol///o-Methylnitrobenzene///Benzene, 1-methyl-2-nitro-///Toluene, o-nitro-///2-Methyl-1-nitrobenzene///2-Nitrotoluol///2-Methylnitrobenzene///Mononitrotoluene///1-methyl-2-nitro-benzene///Nitrotoluene, o-///NITROTOLUENE///Nitrotoluene, o-isomer///alpha-Methylnitrobenzene///NSC 9577///ONT///MLS001055384///CCRIS 1224///CHEBI:33098///HSDB 2189///PLAZTCDQAHEYBI-UHFFFAOYSA-N///EINECS 201-853-3///o-NT///SMR000677946///AI3-16311///DSSTox_CID_5791///DSSTox_RID_77923///DSSTox_GSID_25791///CAS-88-72-2///1321-12-6///57158-05-1///2-nitro toluene///Methylnitrobenzene///o-nitrophenylmethane///o-methyl nitrobenzene///2-methyl-nitrobenzene///o-NITRO TOLUENE///o-Nitrotoluene, liquid///ACMC-1BKHO///TOLUENE,2-NITRO///AC1L1NND///AC1Q5AUO///UNII-6Q9N88YIAY///cid_6944///WLN: WNR B1///6Q9N88YIAY///SCHEMBL26788",null,94455,"CHEBI:33098","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33098","A mononitrotoluene that is toluene carrying a nitro substituent at position 2.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",null,"C19597","http://www.genome.jp/dbget-bin/www_bget?C19597",null,null,"2-NITROTOLUENE",137.047678464,"2-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",0,1,0,6944,"http://pubchem.ncbi.nlm.nih.gov/compound/6944","chebi///wikidata///metacyc","2-Nitrotoluene///1-Methyl-2-nitrobenzene///O-NITROTOLUENE///88-72-2///o-Nitrotoluol///o-Methylnitrobenzene///Benzene, 1-methyl-2-nitro-///Toluene, o-nitro-///2-Methyl-1-nitrobenzene///2-Nitrotoluol///2-Methylnitrobenzene///Mononitrotoluene///1-methyl-2-nitro-benzene///Nitrotoluene, o-///NITROTOLUENE///Nitrotoluene, o-isomer///alpha-Methylnitrobenzene///NSC 9577///ONT///MLS001055384///CCRIS 1224///CHEBI:33098///HSDB 2189///PLAZTCDQAHEYBI-UHFFFAOYSA-N///EINECS 201-853-3///o-NT///SMR000677946///AI3-16311///DSSTox_CID_5791///DSSTox_RID_77923///DSSTox_GSID_25791///CAS-88-72-2///1321-12-6///57158-05-1///2-nitro toluene///Methylnitrobenzene///o-nitrophenylmethane///o-methyl nitrobenzene///2-methyl-nitrobenzene///o-NITRO TOLUENE///o-Nitrotoluene, liquid///ACMC-1BKHO///TOLUENE,2-NITRO///AC1L1NND///AC1Q5AUO///UNII-6Q9N88YIAY///cid_6944///WLN: WNR B1///6Q9N88YIAY///SCHEMBL26788",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.6110369,12353343,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.119796752929688, 5751.80517578125), (56.965755462646484, 680623.375), (61.375774383544922, 7474.71533203125), (66.278610229492188, 7374.11962890625), (78.034530639648438, 28690.771484375), (79.042533874511719, 26113.0625), (80.050300598144531, 6970.1728515625), (80.383041381835938, 5858.439453125), (93.058059692382812, 7620.5947265625), (94.066024780273438, 7706.36181640625), (96.044998168945312, 198123.265625), (97.288734436035156, 6210.51611328125), (97.991836547851562, 36489.0859375), (108.04490661621094, 74858.7421875), (110.06041717529297, 104441.03125), (111.03157043457031, 9127.31640625), (111.04449462890625, 67419.5078125), (120.04483795166016, 218029.90625), (121.02872467041016, 57921.734375), (124.03957366943359, 74025.25), (137.73667907714844, 6653.60693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DCGLLVNYKPKJDK-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0399630968892,"DCGLLVNYKPKJDK-UHFFFAOYSA-N",173706,null,null,"No description","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Untitled","InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N",0,0,0,{"$nulls":5},173706,null,null,"No description","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Untitled","InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N",0,0,0,{"$nulls":5},704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.6110369,12353343,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.119796752929688, 5751.80517578125), (56.965755462646484, 680623.375), (61.375774383544922, 7474.71533203125), (66.278610229492188, 7374.11962890625), (78.034530639648438, 28690.771484375), (79.042533874511719, 26113.0625), (80.050300598144531, 6970.1728515625), (80.383041381835938, 5858.439453125), (93.058059692382812, 7620.5947265625), (94.066024780273438, 7706.36181640625), (96.044998168945312, 198123.265625), (97.288734436035156, 6210.51611328125), (97.991836547851562, 36489.0859375), (108.04490661621094, 74858.7421875), (110.06041717529297, 104441.03125), (111.03157043457031, 9127.31640625), (111.04449462890625, 67419.5078125), (120.04483795166016, 218029.90625), (121.02872467041016, 57921.734375), (124.03957366943359, 74025.25), (137.73667907714844, 6653.60693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XFDUHJPVQKIXHO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.023008757026,"XFDUHJPVQKIXHO-UHFFFAOYSA-N",140109,"CHEBI:42682///CHEBI:30761","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42682///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30761","An aminobenzoic acid carrying an amino group at position 3.","C7H7NO2","HMDB01891","http://www.hmdb.ca/metabolites/HMDB01891",null,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14885",137.047678464,"3-AMINOBENZOIC ACID","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",0,1,0,7419,"http://pubchem.ncbi.nlm.nih.gov/compound/7419","chebi///wikidata///metacyc///hmdb","3-AMINOBENZOIC ACID///99-05-8///m-Aminobenzoic acid///m-Carboxyaniline///3-Carboxyaniline///Benzoic acid, 3-amino-///Benzoic acid, m-amino-///Aniline-3-carboxylic acid///MABA///M-Amonibenzoate///m-Aminobenzoesaeure///3-AminobenzoicAcid///3-Aminobenzoesaeure///M-Amonibenzoic acid///meta-aminobenzoic acid///Aniline-3-carboxylate///3-Amino-Benzoic Acid///UNII-G2X3B3O37U///CHEMBL307782///CHEBI:42682///XFDUHJPVQKIXHO-UHFFFAOYSA-N///EINECS 202-724-4///MFCD00007795///NSC 15012///SBB028148///BRN 0471603///AI3-04707///GAB///SMR000059135///m-amino benzoic acid///3-amino benzoic acid///3-anilinecarboxylic acid///AC1L1OPY///WLN: ZR CVQ///Oprea1_172994///SCHEMBL27648///KSC201Q0P///MLS000069458///MLS001076476///127671_ALDRICH///AC1Q51F5///G2X3B3O37U///06920_FLUKA///HMDB01891///HMS2236H06///HMS3369J18///ZINC388179///ACMC-209794///NSC15012///STR00672",null,140109,"CHEBI:42682///CHEBI:30761","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42682///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30761","An aminobenzoic acid carrying an amino group at position 3.","C7H7NO2","HMDB01891","http://www.hmdb.ca/metabolites/HMDB01891",null,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14885",137.047678464,"3-AMINOBENZOIC ACID","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",0,1,0,7419,"http://pubchem.ncbi.nlm.nih.gov/compound/7419","chebi///wikidata///metacyc///hmdb","3-AMINOBENZOIC ACID///99-05-8///m-Aminobenzoic acid///m-Carboxyaniline///3-Carboxyaniline///Benzoic acid, 3-amino-///Benzoic acid, m-amino-///Aniline-3-carboxylic acid///MABA///M-Amonibenzoate///m-Aminobenzoesaeure///3-AminobenzoicAcid///3-Aminobenzoesaeure///M-Amonibenzoic acid///meta-aminobenzoic acid///Aniline-3-carboxylate///3-Amino-Benzoic Acid///UNII-G2X3B3O37U///CHEMBL307782///CHEBI:42682///XFDUHJPVQKIXHO-UHFFFAOYSA-N///EINECS 202-724-4///MFCD00007795///NSC 15012///SBB028148///BRN 0471603///AI3-04707///GAB///SMR000059135///m-amino benzoic acid///3-amino benzoic acid///3-anilinecarboxylic acid///AC1L1OPY///WLN: ZR CVQ///Oprea1_172994///SCHEMBL27648///KSC201Q0P///MLS000069458///MLS001076476///127671_ALDRICH///AC1Q51F5///G2X3B3O37U///06920_FLUKA///HMDB01891///HMS2236H06///HMS3369J18///ZINC388179///ACMC-209794///NSC15012///STR00672",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.6110369,12353343,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.119796752929688, 5751.80517578125), (56.965755462646484, 680623.375), (61.375774383544922, 7474.71533203125), (66.278610229492188, 7374.11962890625), (78.034530639648438, 28690.771484375), (79.042533874511719, 26113.0625), (80.050300598144531, 6970.1728515625), (80.383041381835938, 5858.439453125), (93.058059692382812, 7620.5947265625), (94.066024780273438, 7706.36181640625), (96.044998168945312, 198123.265625), (97.288734436035156, 6210.51611328125), (97.991836547851562, 36489.0859375), (108.04490661621094, 74858.7421875), (110.06041717529297, 104441.03125), (111.03157043457031, 9127.31640625), (111.04449462890625, 67419.5078125), (120.04483795166016, 218029.90625), (121.02872467041016, 57921.734375), (124.03957366943359, 74025.25), (137.73667907714844, 6653.60693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PWXJULSLLONQHY-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.022625768654,"PWXJULSLLONQHY-UHFFFAOYSA-N",97441,"CHEBI:52496","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52496",null,"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Phenylcarbamic acid","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",0,1,0,10392,"http://pubchem.ncbi.nlm.nih.gov/compound/10392","chebi","Phenylcarbamic acid///Carbanilic acid///Carbanilsaeure///Phenylcarbamidsaeure///n-carboxyaniline///N-Phenylformohydroxamic acid///N-Hydroxy-N-phenylformamide///CCRIS 5135///Formamide, N-hydroxy-N-phenyl-///501-82-6///FORMOHYDROXAMIC ACID, N-PHENYL-///BRN 2081248///phenyl-carbamic acid///Carbamic acid, phenyl-///Carbamic acid,N-phenyl-///AC1L1V3N///AC1Q5WW9///SCHEMBL7634///N-PHENYLCARBAMIC ACID///UNII-M19U56546G///CHEBI:52496///CTK4J2222///PWXJULSLLONQHY-UHFFFAOYSA-N///AR-1K6583///M19U56546G///LS-69721///OR256673///OR274355///0-15-00-00008 (Beilstein Handbook Reference)",null,97441,"CHEBI:52496","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52496",null,"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Phenylcarbamic acid","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",0,1,0,10392,"http://pubchem.ncbi.nlm.nih.gov/compound/10392","chebi","Phenylcarbamic acid///Carbanilic acid///Carbanilsaeure///Phenylcarbamidsaeure///n-carboxyaniline///N-Phenylformohydroxamic acid///N-Hydroxy-N-phenylformamide///CCRIS 5135///Formamide, N-hydroxy-N-phenyl-///501-82-6///FORMOHYDROXAMIC ACID, N-PHENYL-///BRN 2081248///phenyl-carbamic acid///Carbamic acid, phenyl-///Carbamic acid,N-phenyl-///AC1L1V3N///AC1Q5WW9///SCHEMBL7634///N-PHENYLCARBAMIC ACID///UNII-M19U56546G///CHEBI:52496///CTK4J2222///PWXJULSLLONQHY-UHFFFAOYSA-N///AR-1K6583///M19U56546G///LS-69721///OR256673///OR274355///0-15-00-00008 (Beilstein Handbook Reference)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.6110369,12353343,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.119796752929688, 5751.80517578125), (56.965755462646484, 680623.375), (61.375774383544922, 7474.71533203125), (66.278610229492188, 7374.11962890625), (78.034530639648438, 28690.771484375), (79.042533874511719, 26113.0625), (80.050300598144531, 6970.1728515625), (80.383041381835938, 5858.439453125), (93.058059692382812, 7620.5947265625), (94.066024780273438, 7706.36181640625), (96.044998168945312, 198123.265625), (97.288734436035156, 6210.51611328125), (97.991836547851562, 36489.0859375), (108.04490661621094, 74858.7421875), (110.06041717529297, 104441.03125), (111.03157043457031, 9127.31640625), (111.04449462890625, 67419.5078125), (120.04483795166016, 218029.90625), (121.02872467041016, 57921.734375), (124.03957366943359, 74025.25), (137.73667907714844, 6653.60693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BPSNETAIJADFTO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0223566833844,"BPSNETAIJADFTO-UHFFFAOYSA-N",11062,{"$nulls":3},"C7H7NO2","HMDB60722","http://www.hmdb.ca/metabolites/HMDB60722",null,"InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"2-(pyridin-2-yl)acetic acid","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",0,1,0,85318,"http://pubchem.ncbi.nlm.nih.gov/compound/85318","hmdb","2-(pyridin-2-yl)acetic acid///13115-43-0///2-Pyridineacetic acid///2-PYRIDYLACETIC ACID///BPSNETAIJADFTO-UHFFFAOYSA-N///2-pyridyl-acetic acid///pyridine-2-acetic acid///pyridin-2-ylacetic acid///(2-pyridyl)-acetic acid///pyridin-2-yl-acetic acid///2-Pyridinylacetic acid #///2-PYRIDYLACETICACID///pyridine-2-yl-acetic acid///(pyridin-2-yl)acetic acid///2-pyridin-2-ylacetic acid///AC1Q5VK9///2-(2-pyridinyl)acetic acid///SCHEMBL21298///AC1Q752C///2-(pyridin-2-yl)-acetic acid///CHEMBL1801660///UNII-13Z7401TV3///ZINC156530///AC1L3989///ANW-52566///AR-1E5287///AKOS000200429///13Z7401TV3///MCULE-6540788884///QC-1763///RP01106///TRA0035732///AJ-13833///AK-89545///BC653678///HE030327///HE274649///SC-20933///AB0039873///DB-050624///KB-175297///TX-016523///AM20050758///ST24027662///Y7391///A23992///W-205336///F1967-3208///2-(2-Pyridyl)acetic acid;Pyridine-2-acetic acid;2-Pyridylacetic acid",null,11062,{"$nulls":3},"C7H7NO2","HMDB60722","http://www.hmdb.ca/metabolites/HMDB60722",null,"InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"2-(pyridin-2-yl)acetic acid","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",0,1,0,85318,"http://pubchem.ncbi.nlm.nih.gov/compound/85318","hmdb","2-(pyridin-2-yl)acetic acid///13115-43-0///2-Pyridineacetic acid///2-PYRIDYLACETIC ACID///BPSNETAIJADFTO-UHFFFAOYSA-N///2-pyridyl-acetic acid///pyridine-2-acetic acid///pyridin-2-ylacetic acid///(2-pyridyl)-acetic acid///pyridin-2-yl-acetic acid///2-Pyridinylacetic acid #///2-PYRIDYLACETICACID///pyridine-2-yl-acetic acid///(pyridin-2-yl)acetic acid///2-pyridin-2-ylacetic acid///AC1Q5VK9///2-(2-pyridinyl)acetic acid///SCHEMBL21298///AC1Q752C///2-(pyridin-2-yl)-acetic acid///CHEMBL1801660///UNII-13Z7401TV3///ZINC156530///AC1L3989///ANW-52566///AR-1E5287///AKOS000200429///13Z7401TV3///MCULE-6540788884///QC-1763///RP01106///TRA0035732///AJ-13833///AK-89545///BC653678///HE030327///HE274649///SC-20933///AB0039873///DB-050624///KB-175297///TX-016523///AM20050758///ST24027662///Y7391///A23992///W-205336///F1967-3208///2-(2-Pyridyl)acetic acid;Pyridine-2-acetic acid;2-Pyridylacetic acid",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.6110369,12353343,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.119796752929688, 5751.80517578125), (56.965755462646484, 680623.375), (61.375774383544922, 7474.71533203125), (66.278610229492188, 7374.11962890625), (78.034530639648438, 28690.771484375), (79.042533874511719, 26113.0625), (80.050300598144531, 6970.1728515625), (80.383041381835938, 5858.439453125), (93.058059692382812, 7620.5947265625), (94.066024780273438, 7706.36181640625), (96.044998168945312, 198123.265625), (97.288734436035156, 6210.51611328125), (97.991836547851562, 36489.0859375), (108.04490661621094, 74858.7421875), (110.06041717529297, 104441.03125), (111.03157043457031, 9127.31640625), (111.04449462890625, 67419.5078125), (120.04483795166016, 218029.90625), (121.02872467041016, 57921.734375), (124.03957366943359, 74025.25), (137.73667907714844, 6653.60693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GFCNBJDXQMZOOC-AATRIKPKSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.021516006739,"GFCNBJDXQMZOOC-AATRIKPKSA-N",34429,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",{"$nulls":5},"SALICYLALDOXIME",137.047678464,"Salicylaldoxime","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H","GFCNBJDXQMZOOC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",0,1,0,5359280,"http://pubchem.ncbi.nlm.nih.gov/compound/5359280","wikidata///metacyc","Salicylaldoxime///Saldox///Salicylaldehydoxime///o-Hydroxybenzaldoxime///2-Hydroxybenzaldoxime///2-Hydroxybenzaldehyde oxime///Benzaldehyde, 2-hydroxy-, oxime///o-Hydroxybenzaldehyde oxime///Salicylaldehyde oxime///(2-Hydroxyphenylmethylene)azanol///NSC 5057///UNII-2QTV2A0T5Q///2QTV2A0T5Q///SALICYLALDEHYDE, OXIME///2-[(hydroxyimino)methyl]phenol///94-67-7///EINECS 202-353-8///BRN 1859881///AI3-10566///2-((hydroxyimino)methyl)phenol///ORIHZIZPTZTNCU-UHFFFAOYSA-N///ORIHZIZPTZTNCU-VMPITWQZSA-N///AC1NSDY3///84172_ALDRICH///SCHEMBL133728///SCHEMBL135614///ARONIS013932///SCHEMBL2596948///84172_FLUKA///(1Z)-2-hydroxybenzaldehyde oxime///MFCD00002120///SBB080181///2-[(1E)-(hydroxyimino)methyl]phenol///AKOS000119903///ZINC100199383///LS-144131///ST45050637///X6796///C-4384///1-08-00-00520 (Beilstein Handbook Reference)///T5666487///(6E)-6-[(hydroxyamino)methylidene]cyclohexa-2,4-dien-1-one",null,34429,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",{"$nulls":5},"SALICYLALDOXIME",137.047678464,"Salicylaldoxime","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H","GFCNBJDXQMZOOC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",0,1,0,5359280,"http://pubchem.ncbi.nlm.nih.gov/compound/5359280","wikidata///metacyc","Salicylaldoxime///Saldox///Salicylaldehydoxime///o-Hydroxybenzaldoxime///2-Hydroxybenzaldoxime///2-Hydroxybenzaldehyde oxime///Benzaldehyde, 2-hydroxy-, oxime///o-Hydroxybenzaldehyde oxime///Salicylaldehyde oxime///(2-Hydroxyphenylmethylene)azanol///NSC 5057///UNII-2QTV2A0T5Q///2QTV2A0T5Q///SALICYLALDEHYDE, OXIME///2-[(hydroxyimino)methyl]phenol///94-67-7///EINECS 202-353-8///BRN 1859881///AI3-10566///2-((hydroxyimino)methyl)phenol///ORIHZIZPTZTNCU-UHFFFAOYSA-N///ORIHZIZPTZTNCU-VMPITWQZSA-N///AC1NSDY3///84172_ALDRICH///SCHEMBL133728///SCHEMBL135614///ARONIS013932///SCHEMBL2596948///84172_FLUKA///(1Z)-2-hydroxybenzaldehyde oxime///MFCD00002120///SBB080181///2-[(1E)-(hydroxyimino)methyl]phenol///AKOS000119903///ZINC100199383///LS-144131///ST45050637///X6796///C-4384///1-08-00-00520 (Beilstein Handbook Reference)///T5666487///(6E)-6-[(hydroxyamino)methylidene]cyclohexa-2,4-dien-1-one",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.6110369,12353343,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.119796752929688, 5751.80517578125), (56.965755462646484, 680623.375), (61.375774383544922, 7474.71533203125), (66.278610229492188, 7374.11962890625), (78.034530639648438, 28690.771484375), (79.042533874511719, 26113.0625), (80.050300598144531, 6970.1728515625), (80.383041381835938, 5858.439453125), (93.058059692382812, 7620.5947265625), (94.066024780273438, 7706.36181640625), (96.044998168945312, 198123.265625), (97.288734436035156, 6210.51611328125), (97.991836547851562, 36489.0859375), (108.04490661621094, 74858.7421875), (110.06041717529297, 104441.03125), (111.03157043457031, 9127.31640625), (111.04449462890625, 67419.5078125), (120.04483795166016, 218029.90625), (121.02872467041016, 57921.734375), (124.03957366943359, 74025.25), (137.73667907714844, 6653.60693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BHLZAJPXLXRFAO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0309899397504,"BHLZAJPXLXRFAO-UHFFFAOYSA-N",9002,"CHEBI:20550","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:20550","A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen para- to the hydroxy group is substituted by an amino group.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"5-Aminosalicylaldehyde","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",0,1,0,9543212,"http://pubchem.ncbi.nlm.nih.gov/compound/9543212","chebi","5-Aminosalicylaldehyde///5-Amino-2-hydroxybenzaldehyde///Benzaldehyde, 5-amino-2-hydroxy-///5-AMINO SALICYLALDEHYDE///58186-71-3///2-Hydroxy-5-aminobenzaldehyde///SCHEMBL6380412///CHEBI:20550///CTK1F0323///BHLZAJPXLXRFAO-UHFFFAOYSA-N///SBB065213///ZINC38788649///AKOS006342430///MB01352///OR288998///BB 0262665///I01-7307",null,9002,"CHEBI:20550","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:20550","A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen para- to the hydroxy group is substituted by an amino group.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"5-Aminosalicylaldehyde","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",0,1,0,9543212,"http://pubchem.ncbi.nlm.nih.gov/compound/9543212","chebi","5-Aminosalicylaldehyde///5-Amino-2-hydroxybenzaldehyde///Benzaldehyde, 5-amino-2-hydroxy-///5-AMINO SALICYLALDEHYDE///58186-71-3///2-Hydroxy-5-aminobenzaldehyde///SCHEMBL6380412///CHEBI:20550///CTK1F0323///BHLZAJPXLXRFAO-UHFFFAOYSA-N///SBB065213///ZINC38788649///AKOS006342430///MB01352///OR288998///BB 0262665///I01-7307",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.6110369,12353343,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.119796752929688, 5751.80517578125), (56.965755462646484, 680623.375), (61.375774383544922, 7474.71533203125), (66.278610229492188, 7374.11962890625), (78.034530639648438, 28690.771484375), (79.042533874511719, 26113.0625), (80.050300598144531, 6970.1728515625), (80.383041381835938, 5858.439453125), (93.058059692382812, 7620.5947265625), (94.066024780273438, 7706.36181640625), (96.044998168945312, 198123.265625), (97.288734436035156, 6210.51611328125), (97.991836547851562, 36489.0859375), (108.04490661621094, 74858.7421875), (110.06041717529297, 104441.03125), (111.03157043457031, 9127.31640625), (111.04449462890625, 67419.5078125), (120.04483795166016, 218029.90625), (121.02872467041016, 57921.734375), (124.03957366943359, 74025.25), (137.73667907714844, 6653.60693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HWMYXZFRJDEBKC-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0257256403828,"HWMYXZFRJDEBKC-UHFFFAOYSA-N",45313,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",{"$nulls":5},"CPD-9149",137.047678464,"5-Methylpicolinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",0,1,0,199575,"http://pubchem.ncbi.nlm.nih.gov/compound/199575","metacyc","5-Methylpicolinic acid///5-Methylpyridine-2-carboxylic acid///4434-13-3///5-Methyl-2-pyridinecarboxylic acid///Picolinic acid, 5-methyl-///5-Methylpyridine-2-carboxylicacid///SBB052876///2-Pyridinecarboxylic acid, 5-methyl-///BRN 0112043///5-methylpicolic acid///PubChem22648///ACMC-1AO0V///AC1L57NP///5-METHYLPICOLINICACID///SCHEMBL82620///CTK1D5971///HWMYXZFRJDEBKC-UHFFFAOYSA-N///ACT03808///ZINC2383150///5-methyl-pyridine-2-carboxylic acid///2-Pyridinecarboxylicacid, 5-methyl-///ANW-30092///MFCD01704358///AKOS012258416///AB09798///CG-0700///CM-1305///CS10458///MCULE-3552865301///RP01111///AC-14309///AJ-34942///AK-27814///BC207540///BR-27814///HE030322///KB-43823///SC-28824///SY013189///AB0003725///DB-013296///LS-109683///ST2412107///TR-017071///4CH-006680///AM20070237///FT-0647493///W6322///2-Pyridinecarboxylic acid, 5-methyl- (9CI)///M67425///S-3995///5-22-02-00333 (Beilstein Handbook Reference)///I02-0937",null,45313,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",{"$nulls":5},"CPD-9149",137.047678464,"5-Methylpicolinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",0,1,0,199575,"http://pubchem.ncbi.nlm.nih.gov/compound/199575","metacyc","5-Methylpicolinic acid///5-Methylpyridine-2-carboxylic acid///4434-13-3///5-Methyl-2-pyridinecarboxylic acid///Picolinic acid, 5-methyl-///5-Methylpyridine-2-carboxylicacid///SBB052876///2-Pyridinecarboxylic acid, 5-methyl-///BRN 0112043///5-methylpicolic acid///PubChem22648///ACMC-1AO0V///AC1L57NP///5-METHYLPICOLINICACID///SCHEMBL82620///CTK1D5971///HWMYXZFRJDEBKC-UHFFFAOYSA-N///ACT03808///ZINC2383150///5-methyl-pyridine-2-carboxylic acid///2-Pyridinecarboxylicacid, 5-methyl-///ANW-30092///MFCD01704358///AKOS012258416///AB09798///CG-0700///CM-1305///CS10458///MCULE-3552865301///RP01111///AC-14309///AJ-34942///AK-27814///BC207540///BR-27814///HE030322///KB-43823///SC-28824///SY013189///AB0003725///DB-013296///LS-109683///ST2412107///TR-017071///4CH-006680///AM20070237///FT-0647493///W6322///2-Pyridinecarboxylic acid, 5-methyl- (9CI)///M67425///S-3995///5-22-02-00333 (Beilstein Handbook Reference)///I02-0937",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.6110369,12353343,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.119796752929688, 5751.80517578125), (56.965755462646484, 680623.375), (61.375774383544922, 7474.71533203125), (66.278610229492188, 7374.11962890625), (78.034530639648438, 28690.771484375), (79.042533874511719, 26113.0625), (80.050300598144531, 6970.1728515625), (80.383041381835938, 5858.439453125), (93.058059692382812, 7620.5947265625), (94.066024780273438, 7706.36181640625), (96.044998168945312, 198123.265625), (97.288734436035156, 6210.51611328125), (97.991836547851562, 36489.0859375), (108.04490661621094, 74858.7421875), (110.06041717529297, 104441.03125), (111.03157043457031, 9127.31640625), (111.04449462890625, 67419.5078125), (120.04483795166016, 218029.90625), (121.02872467041016, 57921.734375), (124.03957366943359, 74025.25), (137.73667907714844, 6653.60693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QXSAKPUBHTZHKW-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0248481234232,"QXSAKPUBHTZHKW-UHFFFAOYSA-N",104153,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",{"$nulls":5},"CPD-17684",137.047678464,"4-Hydroxybenzamide","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",0,1,0,65052,"http://pubchem.ncbi.nlm.nih.gov/compound/65052","metacyc","4-Hydroxybenzamide///619-57-8///p-Hydroxybenzamide///Benzamide, 4-hydroxy-///4-Hydroxy-benzamide///CHEMBL123617///QXSAKPUBHTZHKW-UHFFFAOYSA-N///4-hydroxy benzamide///SBB058350///4-Hydroxybenzamide (p-Hydroxybenzamide)///41911-58-4///1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-HYDROXYPHENYL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE///4-oxidanylbenzamide///ZINC00157088///ACMC-1APVC///para-hydroxybenzoic amide///p-Hydroxyphenyl acetamide///AC1Q4ZDX///para-hydroxy benzoic amide///AC1L22HG///UNII-9OU5YD093J///Oprea1_692786///SCHEMBL162830///270253_ALDRICH///9OU5YD093J///SCHEMBL10792133///CTK2F7050///ZINC157088///EINECS 210-602-7///4-HYDROXY-BENZOIC ACID,AMIDE///ANW-34012///BDBM50106201///MFCD00007997///NSC524134///AKOS000121433///MCULE-2259075244///NSC 524134///NSC-524134///AJ-14878///AK-64212///AK151255///AN-46664///BC219028///KB-86414///OR000776///OR269360///ZB006549///AB1004383///AI3-15540///DB-054032",null,104153,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",{"$nulls":5},"CPD-17684",137.047678464,"4-Hydroxybenzamide","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",0,1,0,65052,"http://pubchem.ncbi.nlm.nih.gov/compound/65052","metacyc","4-Hydroxybenzamide///619-57-8///p-Hydroxybenzamide///Benzamide, 4-hydroxy-///4-Hydroxy-benzamide///CHEMBL123617///QXSAKPUBHTZHKW-UHFFFAOYSA-N///4-hydroxy benzamide///SBB058350///4-Hydroxybenzamide (p-Hydroxybenzamide)///41911-58-4///1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-HYDROXYPHENYL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE///4-oxidanylbenzamide///ZINC00157088///ACMC-1APVC///para-hydroxybenzoic amide///p-Hydroxyphenyl acetamide///AC1Q4ZDX///para-hydroxy benzoic amide///AC1L22HG///UNII-9OU5YD093J///Oprea1_692786///SCHEMBL162830///270253_ALDRICH///9OU5YD093J///SCHEMBL10792133///CTK2F7050///ZINC157088///EINECS 210-602-7///4-HYDROXY-BENZOIC ACID,AMIDE///ANW-34012///BDBM50106201///MFCD00007997///NSC524134///AKOS000121433///MCULE-2259075244///NSC 524134///NSC-524134///AJ-14878///AK-64212///AK151255///AN-46664///BC219028///KB-86414///OR000776///OR269360///ZB006549///AB1004383///AI3-15540///DB-054032",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.6110369,12353343,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.119796752929688, 5751.80517578125), (56.965755462646484, 680623.375), (61.375774383544922, 7474.71533203125), (66.278610229492188, 7374.11962890625), (78.034530639648438, 28690.771484375), (79.042533874511719, 26113.0625), (80.050300598144531, 6970.1728515625), (80.383041381835938, 5858.439453125), (93.058059692382812, 7620.5947265625), (94.066024780273438, 7706.36181640625), (96.044998168945312, 198123.265625), (97.288734436035156, 6210.51611328125), (97.991836547851562, 36489.0859375), (108.04490661621094, 74858.7421875), (110.06041717529297, 104441.03125), (111.03157043457031, 9127.31640625), (111.04449462890625, 67419.5078125), (120.04483795166016, 218029.90625), (121.02872467041016, 57921.734375), (124.03957366943359, 74025.25), (137.73667907714844, 6653.60693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LMGGPKYAWHDOLR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0309899397504,"LMGGPKYAWHDOLR-UHFFFAOYSA-N",68885,"CHEBI:78237","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78237","A hydroxybenzaldehyde that is 4-hydroxybenzaldehyde bearing an additional amino substituent at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N",{"$nulls":5},"CPD-7367",137.047678464,"3-amino-4-hydroxybenzaldehyde","InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N",0,1,0,11521082,"http://pubchem.ncbi.nlm.nih.gov/compound/11521082","chebi///metacyc","3-amino-4-hydroxybenzaldehyde///163036-58-6///SCHEMBL79952///CHEBI:78237///ZINC36225078///AKOS006339713///MB13575///AK342729///OR038409",null,68885,"CHEBI:78237","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78237","A hydroxybenzaldehyde that is 4-hydroxybenzaldehyde bearing an additional amino substituent at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N",{"$nulls":5},"CPD-7367",137.047678464,"3-amino-4-hydroxybenzaldehyde","InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N",0,1,0,11521082,"http://pubchem.ncbi.nlm.nih.gov/compound/11521082","chebi///metacyc","3-amino-4-hydroxybenzaldehyde///163036-58-6///SCHEMBL79952///CHEBI:78237///ZINC36225078///AKOS006339713///MB13575///AK342729///OR038409",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.6110369,12353343,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.119796752929688, 5751.80517578125), (56.965755462646484, 680623.375), (61.375774383544922, 7474.71533203125), (66.278610229492188, 7374.11962890625), (78.034530639648438, 28690.771484375), (79.042533874511719, 26113.0625), (80.050300598144531, 6970.1728515625), (80.383041381835938, 5858.439453125), (93.058059692382812, 7620.5947265625), (94.066024780273438, 7706.36181640625), (96.044998168945312, 198123.265625), (97.288734436035156, 6210.51611328125), (97.991836547851562, 36489.0859375), (108.04490661621094, 74858.7421875), (110.06041717529297, 104441.03125), (111.03157043457031, 9127.31640625), (111.04449462890625, 67419.5078125), (120.04483795166016, 218029.90625), (121.02872467041016, 57921.734375), (124.03957366943359, 74025.25), (137.73667907714844, 6653.60693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GDACOBAFWPGBOL-OWOJBTEDSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0199834118744,"GDACOBAFWPGBOL-OWOJBTEDSA-N",171162,null,null,"No description","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+","GDACOBAFWPGBOL-OWOJBTEDSA-N",{"$nulls":6},137.047678464,"Untitled","InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)","GDACOBAFWPGBOL-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+","GDACOBAFWPGBOL-OWOJBTEDSA-N",0,0,0,{"$nulls":5},171162,null,null,"No description","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+","GDACOBAFWPGBOL-OWOJBTEDSA-N",{"$nulls":6},137.047678464,"Untitled","InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)","GDACOBAFWPGBOL-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+","GDACOBAFWPGBOL-OWOJBTEDSA-N",0,0,0,{"$nulls":5},704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.6110369,12353343,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.119796752929688, 5751.80517578125), (56.965755462646484, 680623.375), (61.375774383544922, 7474.71533203125), (66.278610229492188, 7374.11962890625), (78.034530639648438, 28690.771484375), (79.042533874511719, 26113.0625), (80.050300598144531, 6970.1728515625), (80.383041381835938, 5858.439453125), (93.058059692382812, 7620.5947265625), (94.066024780273438, 7706.36181640625), (96.044998168945312, 198123.265625), (97.288734436035156, 6210.51611328125), (97.991836547851562, 36489.0859375), (108.04490661621094, 74858.7421875), (110.06041717529297, 104441.03125), (111.03157043457031, 9127.31640625), (111.04449462890625, 67419.5078125), (120.04483795166016, 218029.90625), (121.02872467041016, 57921.734375), (124.03957366943359, 74025.25), (137.73667907714844, 6653.60693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QZYHIOPPLUPUJF-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.016869928497,"QZYHIOPPLUPUJF-UHFFFAOYSA-N",104829,"CHEBI:39931","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39931","A mononitrotoluene carrying a nitro group at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",null,"C19486","http://www.genome.jp/dbget-bin/www_bget?C19486",null,null,"3-NITROTOLUENE",137.047678464,"3-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",0,1,0,7422,"http://pubchem.ncbi.nlm.nih.gov/compound/7422","chebi///metacyc","3-Nitrotoluene///1-Methyl-3-nitrobenzene///m-Nitrotoluene///99-08-1///3-Nitrotoluol///Benzene, 1-methyl-3-nitro-///Toluene, m-nitro-///m-Methylnitrobenzene///3-Methylnitrobenzene///m-Nitrotoluol///meta-Nitrotoluol///1-methyl-3-nitro-benzene///Nitrotoluene, m-///Nitrotoluene, m-isomer///CCRIS 2312///CHEMBL114059///CHEBI:39931///HSDB 2937///QZYHIOPPLUPUJF-UHFFFAOYSA-N///NSC 9578///EINECS 202-728-6///DSSTox_CID_1831///DSSTox_RID_76354///DSSTox_GSID_21831///CAS-99-08-1///3NT///m-nitro toluene///AC1Q5ATZ///3-Methyl-1-nitrobenzene///AC1L1OQ7///NSC 9578 (Related)///WLN: WNR C1///SCHEMBL92055///N27314_ALDRICH///MLS001055494///UNII-29A9W826KQ///442394_SUPELCO///45986_RIEDEL///m-Nitrotoluene, liquid or solid///SCHEMBL10731554///45986_FLUKA///74070_FLUKA///CTK3J2824///NSC9578///29A9W826KQ///HMS3039H14///LTBB002341///ACMC-209796///NSC-9578///ZINC1700066",null,104829,"CHEBI:39931","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39931","A mononitrotoluene carrying a nitro group at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",null,"C19486","http://www.genome.jp/dbget-bin/www_bget?C19486",null,null,"3-NITROTOLUENE",137.047678464,"3-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",0,1,0,7422,"http://pubchem.ncbi.nlm.nih.gov/compound/7422","chebi///metacyc","3-Nitrotoluene///1-Methyl-3-nitrobenzene///m-Nitrotoluene///99-08-1///3-Nitrotoluol///Benzene, 1-methyl-3-nitro-///Toluene, m-nitro-///m-Methylnitrobenzene///3-Methylnitrobenzene///m-Nitrotoluol///meta-Nitrotoluol///1-methyl-3-nitro-benzene///Nitrotoluene, m-///Nitrotoluene, m-isomer///CCRIS 2312///CHEMBL114059///CHEBI:39931///HSDB 2937///QZYHIOPPLUPUJF-UHFFFAOYSA-N///NSC 9578///EINECS 202-728-6///DSSTox_CID_1831///DSSTox_RID_76354///DSSTox_GSID_21831///CAS-99-08-1///3NT///m-nitro toluene///AC1Q5ATZ///3-Methyl-1-nitrobenzene///AC1L1OQ7///NSC 9578 (Related)///WLN: WNR C1///SCHEMBL92055///N27314_ALDRICH///MLS001055494///UNII-29A9W826KQ///442394_SUPELCO///45986_RIEDEL///m-Nitrotoluene, liquid or solid///SCHEMBL10731554///45986_FLUKA///74070_FLUKA///CTK3J2824///NSC9578///29A9W826KQ///HMS3039H14///LTBB002341///ACMC-209796///NSC-9578///ZINC1700066",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.6110369,12353343,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.119796752929688, 5751.80517578125), (56.965755462646484, 680623.375), (61.375774383544922, 7474.71533203125), (66.278610229492188, 7374.11962890625), (78.034530639648438, 28690.771484375), (79.042533874511719, 26113.0625), (80.050300598144531, 6970.1728515625), (80.383041381835938, 5858.439453125), (93.058059692382812, 7620.5947265625), (94.066024780273438, 7706.36181640625), (96.044998168945312, 198123.265625), (97.288734436035156, 6210.51611328125), (97.991836547851562, 36489.0859375), (108.04490661621094, 74858.7421875), (110.06041717529297, 104441.03125), (111.03157043457031, 9127.31640625), (111.04449462890625, 67419.5078125), (120.04483795166016, 218029.90625), (121.02872467041016, 57921.734375), (124.03957366943359, 74025.25), (137.73667907714844, 6653.60693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ALYNCZNDIQEVRV-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.023008757026,"ALYNCZNDIQEVRV-UHFFFAOYSA-N",3558,"CHEBI:30753///CHEBI:17836","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30753///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17836","An  aromatic amino-acid anion that is the conjugate base of 4-aminobenzoic acid.///An aminobenzoic acid in which the amino group is para to the carboxy group.","C7H7NO2","HMDB01392","http://www.hmdb.ca/metabolites/HMDB01392",null,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",null,"C00568","http://www.genome.jp/dbget-bin/www_bget?C00568",null,null,"P-AMINO-BENZOATE",137.047678464,"4-aminobenzoic acid","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",0,1,0,978,"http://pubchem.ncbi.nlm.nih.gov/compound/978","chebi///msmls///wikidata///metacyc///hmdb","4-aminobenzoic acid///p-aminobenzoic acid///150-13-0///PABA///para-aminobenzoic acid///Vitamin BX///Hachemina///Paraminol///Sunbrella///p-Carboxyaniline///4-Carboxyaniline///Pabacyd///Pabafilm///Pabamine///Paranate///Amben///p-Carboxyphenylamine///Potaba///Romavit///Bacterial vitamin H1///Vitamin H'///Anticanitic vitamin///Benzoic acid, 4-amino-///1-Amino-4-carboxybenzene///Chromotrichia factor///RVPaba Lipstick///Papacidum///Rvpaba///Trichochromogenic factor///Anti-chromotrichia factor///Pabagel///Pabanol///Acidum paraminobenzoicum///Benzoic acid, p-amino-///ABEE///Kyselina p-aminobenzoova///para-aminobenzoate///Anticantic vitamin///Vitamin H1///p-Aminobenzoesaeure///4-Aminobenzoesaeure///4-Carboxyphenylamine///p-amino-Benzoic acid///Acido p-aminobenzoico///PAB///4-AMINO-BENZOIC ACID///gamma-Aminobenzoic acid///benzoic acid, 4-amino///Caswell No. 033B///Actipol///Aniline-4-carboxylic acid///gamma-Aminobenzoate///Trochromogenic factor///4-Amino benzoic acid///Acido p-aminobenzoico [Italian]///Aniline-4-carboxylate///CHEBI:30753///Kyselina p-aminobenzoova [Czech]///Antichromotrichia factor///P-AMINO-BENZOATE///UNII-TL2TJE8QTX///Aminobenzoic acid (USP)///.gamma.-Aminobenzoic acid///CHEMBL542///EPA Pesticide Chemical Code 233300///BRN 0471605///AI3-02436///AMINOBENZOIC ACID, PARA///CCRIS 6209///HSDB 6840///Vitamin-?Bx///ALYNCZNDIQEVRV-UHFFFAOYSA-N///NSC 7627///Vitamin-?H1///EINECS 205-753-0///SBB058665///NCGC00091051-01///Aminobenzoic acid [USP]///DSSTox_CID_4466///DSSTox_RID_77411///DSSTox_GSID_24466///C7H6KNO2///CAS-150-13-0///SMR000471833///p-carboxy aniline///4-aminobenzoicacid///Aminobenzoate Acid///4-aminobenzoic-acid///p-amino benzoic acid///PubChem13422///Spectrum_000036///RVPaba lipstick (TN)///TL2TJE8QTX///AC1L1AGH///Spectrum2_000123///Spectrum3_000294///Spectrum4_000142///Spectrum5_000778///ACMC-209d3t///bmse000066///bmse000887///bmse000916///Epitope ID:115017///AMINOBENZOIC-4 ACID///AC1Q51TY///SCHEMBL8249///H-4-ABZ-OH///Oprea1_221096///BSPBio_001828///KBioGR_000584///KBioSS_000396///ZINC920///KSC176C0R///MLS001066325///MLS001335919///MLS001335920///A9878_SIGMA///BIDD:ER0375///DivK1c_000783///SPBio_000166///PARA AMINO BENZOIC ACID///100536_ALDRICH///429767_ALDRICH///442401_SUPELCO///RARECHEM AL BO 0238///component of Presun (Salt/Mix)///SCHEMBL13232108///06940_FLUKA///CTK0H6108///HMDB01392///KBio1_000783///KBio2_000396///KBio2_002964///KBio2_005532///KBio3_001328///PABA; Vitamin Bx; Vitamin H1///NSC7627///NINDS_000783///OTAVA-BB 1509951///150-13-0 4-aminobenzoic acid///HMS2269E10///LABOTEST-BB LTBB000459///WT266///ACN-S002281///ACT09225///HY-B1008///NSC-7627///Tox21_111069///Tox21_201702///Tox21_300087///ANW-21255///BDBM50145829///LABOTEST-BB LT03328355///LS-873///MFCD00007894///STK397441///AKOS000118983///Tox21_111069_1///AM86626///AN-8338///AS00762///CS-4505///DB02362///MCULE-3535374816///RP20337///RP20341///TRA0043379///IDI1_000783///NCGC00091051-02///NCGC00091051-03///NCGC00091051-04///NCGC00253923-01///NCGC00259251-01///4CN-1246///AC-11504///AJ-07938///AK-41178///BC227499///KB-36496///NCI60_041683///OR033996///OR343012///AB1002526///DB-028695///Sodium Aminobenzoate (4-Aminobenzoic Acid)///ST2411106///TL8001088///TR-032893///A0269///FT-0617557///ST50632536///3297-EP2308861A1///3297-EP2308868A1///3297-EP2311809A1///6761-EP1441224A2///6761-EP2295402A2///C00568///D02456///Q-9193///48316-EP2281563A1///48316-EP2308874A1///48316-EP2311494A1///3B4-0133///I01-2046///Q-200432///T6060463///F2191-0259///4A5E7DD8-8A22-4642-86BF-05B778C0C78E///InChI=1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10///8014-65-1",null,3558,"CHEBI:30753///CHEBI:17836","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30753///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17836","An  aromatic amino-acid anion that is the conjugate base of 4-aminobenzoic acid.///An aminobenzoic acid in which the amino group is para to the carboxy group.","C7H7NO2","HMDB01392","http://www.hmdb.ca/metabolites/HMDB01392",null,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",null,"C00568","http://www.genome.jp/dbget-bin/www_bget?C00568",null,null,"P-AMINO-BENZOATE",137.047678464,"4-aminobenzoic acid","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",0,1,0,978,"http://pubchem.ncbi.nlm.nih.gov/compound/978","chebi///msmls///wikidata///metacyc///hmdb","4-aminobenzoic acid///p-aminobenzoic acid///150-13-0///PABA///para-aminobenzoic acid///Vitamin BX///Hachemina///Paraminol///Sunbrella///p-Carboxyaniline///4-Carboxyaniline///Pabacyd///Pabafilm///Pabamine///Paranate///Amben///p-Carboxyphenylamine///Potaba///Romavit///Bacterial vitamin H1///Vitamin H'///Anticanitic vitamin///Benzoic acid, 4-amino-///1-Amino-4-carboxybenzene///Chromotrichia factor///RVPaba Lipstick///Papacidum///Rvpaba///Trichochromogenic factor///Anti-chromotrichia factor///Pabagel///Pabanol///Acidum paraminobenzoicum///Benzoic acid, p-amino-///ABEE///Kyselina p-aminobenzoova///para-aminobenzoate///Anticantic vitamin///Vitamin H1///p-Aminobenzoesaeure///4-Aminobenzoesaeure///4-Carboxyphenylamine///p-amino-Benzoic acid///Acido p-aminobenzoico///PAB///4-AMINO-BENZOIC ACID///gamma-Aminobenzoic acid///benzoic acid, 4-amino///Caswell No. 033B///Actipol///Aniline-4-carboxylic acid///gamma-Aminobenzoate///Trochromogenic factor///4-Amino benzoic acid///Acido p-aminobenzoico [Italian]///Aniline-4-carboxylate///CHEBI:30753///Kyselina p-aminobenzoova [Czech]///Antichromotrichia factor///P-AMINO-BENZOATE///UNII-TL2TJE8QTX///Aminobenzoic acid (USP)///.gamma.-Aminobenzoic acid///CHEMBL542///EPA Pesticide Chemical Code 233300///BRN 0471605///AI3-02436///AMINOBENZOIC ACID, PARA///CCRIS 6209///HSDB 6840///Vitamin-?Bx///ALYNCZNDIQEVRV-UHFFFAOYSA-N///NSC 7627///Vitamin-?H1///EINECS 205-753-0///SBB058665///NCGC00091051-01///Aminobenzoic acid [USP]///DSSTox_CID_4466///DSSTox_RID_77411///DSSTox_GSID_24466///C7H6KNO2///CAS-150-13-0///SMR000471833///p-carboxy aniline///4-aminobenzoicacid///Aminobenzoate Acid///4-aminobenzoic-acid///p-amino benzoic acid///PubChem13422///Spectrum_000036///RVPaba lipstick (TN)///TL2TJE8QTX///AC1L1AGH///Spectrum2_000123///Spectrum3_000294///Spectrum4_000142///Spectrum5_000778///ACMC-209d3t///bmse000066///bmse000887///bmse000916///Epitope ID:115017///AMINOBENZOIC-4 ACID///AC1Q51TY///SCHEMBL8249///H-4-ABZ-OH///Oprea1_221096///BSPBio_001828///KBioGR_000584///KBioSS_000396///ZINC920///KSC176C0R///MLS001066325///MLS001335919///MLS001335920///A9878_SIGMA///BIDD:ER0375///DivK1c_000783///SPBio_000166///PARA AMINO BENZOIC ACID///100536_ALDRICH///429767_ALDRICH///442401_SUPELCO///RARECHEM AL BO 0238///component of Presun (Salt/Mix)///SCHEMBL13232108///06940_FLUKA///CTK0H6108///HMDB01392///KBio1_000783///KBio2_000396///KBio2_002964///KBio2_005532///KBio3_001328///PABA; Vitamin Bx; Vitamin H1///NSC7627///NINDS_000783///OTAVA-BB 1509951///150-13-0 4-aminobenzoic acid///HMS2269E10///LABOTEST-BB LTBB000459///WT266///ACN-S002281///ACT09225///HY-B1008///NSC-7627///Tox21_111069///Tox21_201702///Tox21_300087///ANW-21255///BDBM50145829///LABOTEST-BB LT03328355///LS-873///MFCD00007894///STK397441///AKOS000118983///Tox21_111069_1///AM86626///AN-8338///AS00762///CS-4505///DB02362///MCULE-3535374816///RP20337///RP20341///TRA0043379///IDI1_000783///NCGC00091051-02///NCGC00091051-03///NCGC00091051-04///NCGC00253923-01///NCGC00259251-01///4CN-1246///AC-11504///AJ-07938///AK-41178///BC227499///KB-36496///NCI60_041683///OR033996///OR343012///AB1002526///DB-028695///Sodium Aminobenzoate (4-Aminobenzoic Acid)///ST2411106///TL8001088///TR-032893///A0269///FT-0617557///ST50632536///3297-EP2308861A1///3297-EP2308868A1///3297-EP2311809A1///6761-EP1441224A2///6761-EP2295402A2///C00568///D02456///Q-9193///48316-EP2281563A1///48316-EP2308874A1///48316-EP2311494A1///3B4-0133///I01-2046///Q-200432///T6060463///F2191-0259///4A5E7DD8-8A22-4642-86BF-05B778C0C78E///InChI=1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10///8014-65-1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.6110369,12353343,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.119796752929688, 5751.80517578125), (56.965755462646484, 680623.375), (61.375774383544922, 7474.71533203125), (66.278610229492188, 7374.11962890625), (78.034530639648438, 28690.771484375), (79.042533874511719, 26113.0625), (80.050300598144531, 6970.1728515625), (80.383041381835938, 5858.439453125), (93.058059692382812, 7620.5947265625), (94.066024780273438, 7706.36181640625), (96.044998168945312, 198123.265625), (97.288734436035156, 6210.51611328125), (97.991836547851562, 36489.0859375), (108.04490661621094, 74858.7421875), (110.06041717529297, 104441.03125), (111.03157043457031, 9127.31640625), (111.04449462890625, 67419.5078125), (120.04483795166016, 218029.90625), (121.02872467041016, 57921.734375), (124.03957366943359, 74025.25), (137.73667907714844, 6653.60693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WGNUNYPERJMVRM-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0218271753035,"WGNUNYPERJMVRM-UHFFFAOYSA-N",133793,"CHEBI:86390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86390","A monocarboxylic acid that is acetic acid substituted by a (pyridin-3-yl) group. It is a metabolite of nicotine and other tobacco alkaloids.","C7H7NO2","HMDB01538","http://www.hmdb.ca/metabolites/HMDB01538",null,"InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",{"$nulls":5},"3-PYRIDYLACETIC-ACID",137.047678464,"3-pyridineacetic acid","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",0,1,0,108,"http://pubchem.ncbi.nlm.nih.gov/compound/108","chebi///metacyc///hmdb","3-pyridineacetic acid///3-pyridylacetic acid///501-81-5///2-(pyridin-3-yl)acetic acid///piridil///coletin///lessterol///lioxone///minedil///toneon///Piristerol///2-(3-pyridyl)acetic acid///pyridin-3-ylacetic acid///pyridine-3-acetic acid///2-pyridin-3-ylacetic acid///homonicotinic acid///3-Pyridylaceticacid///alpha-(3-Pyridyl)acetic acid///Pyridin-3-ylacetate///3-pyridylacetate///3-pyridyl acetic acid///3-Carboxymethylpyridine///a-(3-Pyridyl)acetate///2-(3-Pyridyl)acetate///NSC70769///alpha-(3-Pyridyl)acetate///2-(Pyridin-3-yl)acetate///a-(3-Pyridyl)acetic acid///(pyridin-3-yl)acetic acid///CHEBI:86390///3-Pyridineacetic acid HCl///WGNUNYPERJMVRM-UHFFFAOYSA-N///NSC 70769///NSC-70769///SBB005848///3-Pyridylaceticacidhydrochloride///13445-43-7///3-PYRIDINEACETIC ACID,SODIUM SALT (1:1)///3-Pyridinylacetic acid///3-pyridine-acetic acid///3-Pyridine acetic acid///ACMC-1ATTG///AC1Q5VJZ///(3-pyridinyl)acetic acid///pyridin-3-yl-acetic acid///3-(Carboxymethyl)pyridine///3-Pyridinylacetic acid #///AC1L18HX///AC1Q74ZD///NCIStruc1_001832",null,133793,"CHEBI:86390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86390","A monocarboxylic acid that is acetic acid substituted by a (pyridin-3-yl) group. It is a metabolite of nicotine and other tobacco alkaloids.","C7H7NO2","HMDB01538","http://www.hmdb.ca/metabolites/HMDB01538",null,"InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",{"$nulls":5},"3-PYRIDYLACETIC-ACID",137.047678464,"3-pyridineacetic acid","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",0,1,0,108,"http://pubchem.ncbi.nlm.nih.gov/compound/108","chebi///metacyc///hmdb","3-pyridineacetic acid///3-pyridylacetic acid///501-81-5///2-(pyridin-3-yl)acetic acid///piridil///coletin///lessterol///lioxone///minedil///toneon///Piristerol///2-(3-pyridyl)acetic acid///pyridin-3-ylacetic acid///pyridine-3-acetic acid///2-pyridin-3-ylacetic acid///homonicotinic acid///3-Pyridylaceticacid///alpha-(3-Pyridyl)acetic acid///Pyridin-3-ylacetate///3-pyridylacetate///3-pyridyl acetic acid///3-Carboxymethylpyridine///a-(3-Pyridyl)acetate///2-(3-Pyridyl)acetate///NSC70769///alpha-(3-Pyridyl)acetate///2-(Pyridin-3-yl)acetate///a-(3-Pyridyl)acetic acid///(pyridin-3-yl)acetic acid///CHEBI:86390///3-Pyridineacetic acid HCl///WGNUNYPERJMVRM-UHFFFAOYSA-N///NSC 70769///NSC-70769///SBB005848///3-Pyridylaceticacidhydrochloride///13445-43-7///3-PYRIDINEACETIC ACID,SODIUM SALT (1:1)///3-Pyridinylacetic acid///3-pyridine-acetic acid///3-Pyridine acetic acid///ACMC-1ATTG///AC1Q5VJZ///(3-pyridinyl)acetic acid///pyridin-3-yl-acetic acid///3-(Carboxymethyl)pyridine///3-Pyridinylacetic acid #///AC1L18HX///AC1Q74ZD///NCIStruc1_001832",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.6110369,12353343,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.119796752929688, 5751.80517578125), (56.965755462646484, 680623.375), (61.375774383544922, 7474.71533203125), (66.278610229492188, 7374.11962890625), (78.034530639648438, 28690.771484375), (79.042533874511719, 26113.0625), (80.050300598144531, 6970.1728515625), (80.383041381835938, 5858.439453125), (93.058059692382812, 7620.5947265625), (94.066024780273438, 7706.36181640625), (96.044998168945312, 198123.265625), (97.288734436035156, 6210.51611328125), (97.991836547851562, 36489.0859375), (108.04490661621094, 74858.7421875), (110.06041717529297, 104441.03125), (111.03157043457031, 9127.31640625), (111.04449462890625, 67419.5078125), (120.04483795166016, 218029.90625), (121.02872467041016, 57921.734375), (124.03957366943359, 74025.25), (137.73667907714844, 6653.60693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SKZKKFZAGNVIMN-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0342552270867,"SKZKKFZAGNVIMN-UHFFFAOYSA-N",114151,"CHEBI:32114","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32114","The simplest member of the class of salicylamides derived from salicylic acid.","C7H7NO2","HMDB15687","http://www.hmdb.ca/metabolites/HMDB15687",null,"InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",null,"D01811","http://www.genome.jp/dbget-bin/www_bget?D01811",null,null,"SALICYLAMIDE",137.047678464,"salicylamide","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",0,1,0,5147,"http://pubchem.ncbi.nlm.nih.gov/compound/5147","chebi///msmls///wikidata///metacyc///hmdb","salicylamide///2-Hydroxybenzamide///65-45-2///o-Hydroxybenzamide///Benzamide, 2-hydroxy-///Salicylic acid amide///2-Carbamoylphenol///2-Carboxamidophenol///Algiamida///Amidosal///Dolomide///Dropsprin///Eggosalil///Flarpirina///Morsarinas///Panithal///Raspberin///Salamide///Saliamid///Saliamin///Salizell///Serramida///Algamon///Allevin///Anamid///Andasol///Novecyl///Oramid///Salamid///Salicim///Salipur///Salrin///Salymid///Acket///Afko-Sal///Amid-Sal///Benzamide, o-hydroxy-///Salicilamida///Salicilamide///Salicylamidum///Salizell (VAN)///Benesal (VAN)///OHB///Salicilamide [DCIT]///Salicilamide [Italian]///Amid kyseliny salicylove///NSC 3115///UNII-EM8BM710ZC///Salicylamidum [INN-Latin]///H.P. 34",null,114151,"CHEBI:32114","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32114","The simplest member of the class of salicylamides derived from salicylic acid.","C7H7NO2","HMDB15687","http://www.hmdb.ca/metabolites/HMDB15687",null,"InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",null,"D01811","http://www.genome.jp/dbget-bin/www_bget?D01811",null,null,"SALICYLAMIDE",137.047678464,"salicylamide","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",0,1,0,5147,"http://pubchem.ncbi.nlm.nih.gov/compound/5147","chebi///msmls///wikidata///metacyc///hmdb","salicylamide///2-Hydroxybenzamide///65-45-2///o-Hydroxybenzamide///Benzamide, 2-hydroxy-///Salicylic acid amide///2-Carbamoylphenol///2-Carboxamidophenol///Algiamida///Amidosal///Dolomide///Dropsprin///Eggosalil///Flarpirina///Morsarinas///Panithal///Raspberin///Salamide///Saliamid///Saliamin///Salizell///Serramida///Algamon///Allevin///Anamid///Andasol///Novecyl///Oramid///Salamid///Salicim///Salipur///Salrin///Salymid///Acket///Afko-Sal///Amid-Sal///Benzamide, o-hydroxy-///Salicilamida///Salicilamide///Salicylamidum///Salizell (VAN)///Benesal (VAN)///OHB///Salicilamide [DCIT]///Salicilamide [Italian]///Amid kyseliny salicylove///NSC 3115///UNII-EM8BM710ZC///Salicylamidum [INN-Latin]///H.P. 34",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.6110369,12353343,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.119796752929688, 5751.80517578125), (56.965755462646484, 680623.375), (61.375774383544922, 7474.71533203125), (66.278610229492188, 7374.11962890625), (78.034530639648438, 28690.771484375), (79.042533874511719, 26113.0625), (80.050300598144531, 6970.1728515625), (80.383041381835938, 5858.439453125), (93.058059692382812, 7620.5947265625), (94.066024780273438, 7706.36181640625), (96.044998168945312, 198123.265625), (97.288734436035156, 6210.51611328125), (97.991836547851562, 36489.0859375), (108.04490661621094, 74858.7421875), (110.06041717529297, 104441.03125), (111.03157043457031, 9127.31640625), (111.04449462890625, 67419.5078125), (120.04483795166016, 218029.90625), (121.02872467041016, 57921.734375), (124.03957366943359, 74025.25), (137.73667907714844, 6653.60693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZPTVNYMJQHSSEA-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.016869928497,"ZPTVNYMJQHSSEA-UHFFFAOYSA-N",155910,"CHEBI:35227","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35227","A mononitrotoluene that consists of toluene bearing a nitro substituent at the 4-position.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",null,"C14394","http://www.genome.jp/dbget-bin/www_bget?C14394",null,null,"CPD-701",137.047678464,"4-NITROTOLUENE","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",0,1,0,7473,"http://pubchem.ncbi.nlm.nih.gov/compound/7473","chebi///wikidata///metacyc","4-NITROTOLUENE///1-Methyl-4-nitrobenzene///p-Nitrotoluene///99-99-0///4-Methylnitrobenzene///4-Nitrotoluol///Benzene, 1-methyl-4-nitro-///Toluene, p-nitro-///p-Methylnitrobenzene///para-Nitrotoluol///Nitrotoluene, p-///Nitrotoluene, p-isomer///NCI-C60537///Nitrotoluenos [Spanish]///NSC 9579///1-methyl-4-nitro-benzene///CCRIS 2313///CHEMBL155320///CHEBI:35227///HSDB 1158///ZPTVNYMJQHSSEA-UHFFFAOYSA-N///NCI 9579///EINECS 202-808-0///AI3-15394///DSSTox_CID_3792///DSSTox_RID_77192///DSSTox_GSID_23792///CAS-99-99-0///Nitrotoluenos///para-nitrotoluene///p-nitrophenylmethane///ACMC-209sep///AC1L1OUA///AC1Q5ASD///UNII-E88IMG14EX///WLN: WNR D1///E88IMG14EX///SCHEMBL73252///N27322_ALDRICH///MLS001055386///BIDD:ER0243///LS-5///SCHEMBL7147554///p-Nitrotoluene, liquid or solid///SCHEMBL14468668///CTK3J2825///NSC9579///2-METHYL-5-NITRO BENZENE///HMS3039N17///LABOTEST-BB LTBB002342",null,155910,"CHEBI:35227","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35227","A mononitrotoluene that consists of toluene bearing a nitro substituent at the 4-position.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",null,"C14394","http://www.genome.jp/dbget-bin/www_bget?C14394",null,null,"CPD-701",137.047678464,"4-NITROTOLUENE","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",0,1,0,7473,"http://pubchem.ncbi.nlm.nih.gov/compound/7473","chebi///wikidata///metacyc","4-NITROTOLUENE///1-Methyl-4-nitrobenzene///p-Nitrotoluene///99-99-0///4-Methylnitrobenzene///4-Nitrotoluol///Benzene, 1-methyl-4-nitro-///Toluene, p-nitro-///p-Methylnitrobenzene///para-Nitrotoluol///Nitrotoluene, p-///Nitrotoluene, p-isomer///NCI-C60537///Nitrotoluenos [Spanish]///NSC 9579///1-methyl-4-nitro-benzene///CCRIS 2313///CHEMBL155320///CHEBI:35227///HSDB 1158///ZPTVNYMJQHSSEA-UHFFFAOYSA-N///NCI 9579///EINECS 202-808-0///AI3-15394///DSSTox_CID_3792///DSSTox_RID_77192///DSSTox_GSID_23792///CAS-99-99-0///Nitrotoluenos///para-nitrotoluene///p-nitrophenylmethane///ACMC-209sep///AC1L1OUA///AC1Q5ASD///UNII-E88IMG14EX///WLN: WNR D1///E88IMG14EX///SCHEMBL73252///N27322_ALDRICH///MLS001055386///BIDD:ER0243///LS-5///SCHEMBL7147554///p-Nitrotoluene, liquid or solid///SCHEMBL14468668///CTK3J2825///NSC9579///2-METHYL-5-NITRO BENZENE///HMS3039N17///LABOTEST-BB LTBB002342",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.6110369,12353343,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.119796752929688, 5751.80517578125), (56.965755462646484, 680623.375), (61.375774383544922, 7474.71533203125), (66.278610229492188, 7374.11962890625), (78.034530639648438, 28690.771484375), (79.042533874511719, 26113.0625), (80.050300598144531, 6970.1728515625), (80.383041381835938, 5858.439453125), (93.058059692382812, 7620.5947265625), (94.066024780273438, 7706.36181640625), (96.044998168945312, 198123.265625), (97.288734436035156, 6210.51611328125), (97.991836547851562, 36489.0859375), (108.04490661621094, 74858.7421875), (110.06041717529297, 104441.03125), (111.03157043457031, 9127.31640625), (111.04449462890625, 67419.5078125), (120.04483795166016, 218029.90625), (121.02872467041016, 57921.734375), (124.03957366943359, 74025.25), (137.73667907714844, 6653.60693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GTFWIYJIEXNAOL-PWNYCUMCSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0272118365242,"GTFWIYJIEXNAOL-PWNYCUMCSA-N",37923,"CHEBI:57264","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57264","Zwitterionic form of 4-fluoro-L-threonine.","C4H8FNO3",{"$nulls":3},"InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3-/m1/s1","GTFWIYJIEXNAOL-PWNYCUMCSA-N",{"$nulls":6},137.048821336,"ZINC13352121","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)","GTFWIYJIEXNAOL-UHFFFAOYSA-N","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3-/m1/s1","GTFWIYJIEXNAOL-PWNYCUMCSA-N",0,1,0,92446663,"http://pubchem.ncbi.nlm.nih.gov/compound/92446663","chebi","ZINC13352121",null,37923,"CHEBI:57264","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57264","Zwitterionic form of 4-fluoro-L-threonine.","C4H8FNO3",{"$nulls":3},"InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3-/m1/s1","GTFWIYJIEXNAOL-PWNYCUMCSA-N",{"$nulls":6},137.048821336,"ZINC13352121","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)","GTFWIYJIEXNAOL-UHFFFAOYSA-N","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3-/m1/s1","GTFWIYJIEXNAOL-PWNYCUMCSA-N",0,1,0,92446663,"http://pubchem.ncbi.nlm.nih.gov/compound/92446663","chebi","ZINC13352121",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.6110369,12353343,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.119796752929688, 5751.80517578125), (56.965755462646484, 680623.375), (61.375774383544922, 7474.71533203125), (66.278610229492188, 7374.11962890625), (78.034530639648438, 28690.771484375), (79.042533874511719, 26113.0625), (80.050300598144531, 6970.1728515625), (80.383041381835938, 5858.439453125), (93.058059692382812, 7620.5947265625), (94.066024780273438, 7706.36181640625), (96.044998168945312, 198123.265625), (97.288734436035156, 6210.51611328125), (97.991836547851562, 36489.0859375), (108.04490661621094, 74858.7421875), (110.06041717529297, 104441.03125), (111.03157043457031, 9127.31640625), (111.04449462890625, 67419.5078125), (120.04483795166016, 218029.90625), (121.02872467041016, 57921.734375), (124.03957366943359, 74025.25), (137.73667907714844, 6653.60693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GTFWIYJIEXNAOL-GBXIJSLDSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0272118365242,"GTFWIYJIEXNAOL-GBXIJSLDSA-N",37932,"CHEBI:11986","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:11986",null,"C4H8FNO3",{"$nulls":3},"InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1","GTFWIYJIEXNAOL-GBXIJSLDSA-N",null,"C15533","http://www.genome.jp/dbget-bin/www_bget?C15533",null,null,"CPD-12710",137.048821336,"4-Fluorothreonine","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)","GTFWIYJIEXNAOL-UHFFFAOYSA-N","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1","GTFWIYJIEXNAOL-GBXIJSLDSA-N",0,1,0,128057,"http://pubchem.ncbi.nlm.nih.gov/compound/128057","chebi///metacyc","4-Fluorothreonine///4-fluoro-L-threonine///(2S,3S)-2-amino-4-fluoro-3-hydroxybutanoic acid///102130-93-8///Threonine, 4-fluoro-///L-Threonine, 4-fluoro-///89426-34-6///BRN 4372061///(2S,3S)-2-amino-4-fluoro-3-hydroxybutanoicacid///AC1L2T3T///C4H8FNO3///(2S,3S)-4-fluorothreonine///SCHEMBL4862149///CHEBI:11986///CTK3E8016///GTFWIYJIEXNAOL-GBXIJSLDSA-N///ZINC5131963///7595AC///AKOS006279840///AKOS015854039///AK251421///AM003886///DB-058766///LS-153754///TR-000558///BB 0261790///FT-0682445///C15533///I14-14593",null,37932,"CHEBI:11986","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:11986",null,"C4H8FNO3",{"$nulls":3},"InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1","GTFWIYJIEXNAOL-GBXIJSLDSA-N",null,"C15533","http://www.genome.jp/dbget-bin/www_bget?C15533",null,null,"CPD-12710",137.048821336,"4-Fluorothreonine","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)","GTFWIYJIEXNAOL-UHFFFAOYSA-N","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1","GTFWIYJIEXNAOL-GBXIJSLDSA-N",0,1,0,128057,"http://pubchem.ncbi.nlm.nih.gov/compound/128057","chebi///metacyc","4-Fluorothreonine///4-fluoro-L-threonine///(2S,3S)-2-amino-4-fluoro-3-hydroxybutanoic acid///102130-93-8///Threonine, 4-fluoro-///L-Threonine, 4-fluoro-///89426-34-6///BRN 4372061///(2S,3S)-2-amino-4-fluoro-3-hydroxybutanoicacid///AC1L2T3T///C4H8FNO3///(2S,3S)-4-fluorothreonine///SCHEMBL4862149///CHEBI:11986///CTK3E8016///GTFWIYJIEXNAOL-GBXIJSLDSA-N///ZINC5131963///7595AC///AKOS006279840///AKOS015854039///AK251421///AM003886///DB-058766///LS-153754///TR-000558///BB 0261790///FT-0682445///C15533///I14-14593",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.6110369,12353343,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.119796752929688, 5751.80517578125), (56.965755462646484, 680623.375), (61.375774383544922, 7474.71533203125), (66.278610229492188, 7374.11962890625), (78.034530639648438, 28690.771484375), (79.042533874511719, 26113.0625), (80.050300598144531, 6970.1728515625), (80.383041381835938, 5858.439453125), (93.058059692382812, 7620.5947265625), (94.066024780273438, 7706.36181640625), (96.044998168945312, 198123.265625), (97.288734436035156, 6210.51611328125), (97.991836547851562, 36489.0859375), (108.04490661621094, 74858.7421875), (110.06041717529297, 104441.03125), (111.03157043457031, 9127.31640625), (111.04449462890625, 67419.5078125), (120.04483795166016, 218029.90625), (121.02872467041016, 57921.734375), (124.03957366943359, 74025.25), (137.73667907714844, 6653.60693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MJHPFRRMGOFOJL-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0136261477277,"MJHPFRRMGOFOJL-UHFFFAOYSA-N",166528,null,null,"No description","C2H4N2O4",{"$nulls":3},"InChI=1S/C2H4N2O4/c5-2(6)1-3-4(7)8/h3H,1H2,(H,5,6)","MJHPFRRMGOFOJL-UHFFFAOYSA-N",{"$nulls":6},120.017106608,"Untitled","InChI=1S/C2H4N2O4/c5-2(6)1-3-4(7)8/h3H,1H2,(H,5,6)","MJHPFRRMGOFOJL-UHFFFAOYSA-N","InChI=1S/C2H4N2O4/c5-2(6)1-3-4(7)8/h3H,1H2,(H,5,6)","MJHPFRRMGOFOJL-UHFFFAOYSA-N",0,0,0,{"$nulls":5},166528,null,null,"No description","C2H4N2O4",{"$nulls":3},"InChI=1S/C2H4N2O4/c5-2(6)1-3-4(7)8/h3H,1H2,(H,5,6)","MJHPFRRMGOFOJL-UHFFFAOYSA-N",{"$nulls":6},120.017106608,"Untitled","InChI=1S/C2H4N2O4/c5-2(6)1-3-4(7)8/h3H,1H2,(H,5,6)","MJHPFRRMGOFOJL-UHFFFAOYSA-N","InChI=1S/C2H4N2O4/c5-2(6)1-3-4(7)8/h3H,1H2,(H,5,6)","MJHPFRRMGOFOJL-UHFFFAOYSA-N",0,0,0,{"$nulls":5},704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.6110369,12353343,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.119796752929688, 5751.80517578125), (56.965755462646484, 680623.375), (61.375774383544922, 7474.71533203125), (66.278610229492188, 7374.11962890625), (78.034530639648438, 28690.771484375), (79.042533874511719, 26113.0625), (80.050300598144531, 6970.1728515625), (80.383041381835938, 5858.439453125), (93.058059692382812, 7620.5947265625), (94.066024780273438, 7706.36181640625), (96.044998168945312, 198123.265625), (97.288734436035156, 6210.51611328125), (97.991836547851562, 36489.0859375), (108.04490661621094, 74858.7421875), (110.06041717529297, 104441.03125), (111.03157043457031, 9127.31640625), (111.04449462890625, 67419.5078125), (120.04483795166016, 218029.90625), (121.02872467041016, 57921.734375), (124.03957366943359, 74025.25), (137.73667907714844, 6653.60693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HXJUTPCZVOIRIF-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.019156217019,"HXJUTPCZVOIRIF-UHFFFAOYSA-N",45561,"CHEBI:74794","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74794","A member of the class of tetrahydrothiophenes that is tetrahydrothiophene in which the sulfur has been oxidised to give the corresponding sulfone. A colourless, high-boiling (285C) liquid that is miscible with both water and hydrocarbons, it is used as an industrial solvent, particularly for the purification of hydrocarbon mixtures by liquid-vapour extraction.","C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",{"$nulls":5},"CPD-3747",120.024500496,"SULFOLANE","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",0,1,0,31347,"http://pubchem.ncbi.nlm.nih.gov/compound/31347","chebi///wikidata///metacyc","SULFOLANE///Tetramethylene sulfone///126-33-0///Tetrahydrothiophene 1,1-dioxide///Sulpholane///Sulfolan///Sulphoxaline///1,1-Dioxothiolan///Dioxothiolan///Sulfalone///Thiophan sulfone///Bondelane A///Bondolane A///Thiophane dioxide///Thiacyclopentane dioxide///Cyclotetramethylene sulfone///Tetrahydrothiophene dioxide///Thiolane-1,1-dioxide///Dihydrobutadiene sulfone///Thiophene, tetrahydro-, 1,1-dioxide///Cyclic tetramethylene sulfone///1,1-Dioxidetetrahydrothiophene///thiolane 1,1-dioxide///1,1-Dioxidetetrahydrothiofuran///Dihydrobutadiene sulphone///Tetrahydrothiophene 1-dioxide///Thiocyclopentane-1,1-dioxide///2,3,4,5-Tetrahydrothiophene-1,1-dioxide///NSC 46443///1??-thiolane-1,1-dione///UNII-Y5L06AH4G5///C4H8O2S///Tetrahydrothiofen-1,1-dioxid///CCRIS 2310///HSDB 122///CHEBI:74794///HXJUTPCZVOIRIF-UHFFFAOYSA-N///EINECS 204-783-1///SBB057389///thiolane-1,1-dione///Tetrahydrothiofen-1,1-dioxid [Czech]///TETRAHYDROTHIOPHENE-1,1-DIOXIDE///BRN 0107765///AI3-09541///sulpholan///tetramethylenesulfone///tetramethylenesulphone///tetramethylene-sulfone///tetramethylene sulphone///Thiophane 1,1-dioxide///ACMC-1CMZQ///AC1Q6YTQ///WLN: T5SWTJ///DSSTox_CID_7037///AC1L1LG5///AC1Q1I4D///DSSTox_RID_78286///DSSTox_GSID_27037///SCHEMBL14301///1|E?-thiolane-1,1-dione///T22209_ALDRICH///KSC490Q3R///Tetrahydothiophene-1,1-dioxide///tetrahydrothiophen-1,1-dioxide///Y5L06AH4G5///1,1-Dioxide tetrahydrothiofuran///Jsp001679///CHEMBL3186899///(CH2)4SO2///88965_FLUKA///CTK3J0838///tetra-hydrothiophene-1,1-dioxide///tetrahydro-thiophene-1,1-dioxide///Tetrahydrothiophene, 1,1-dioxide///BB_SC-6657///EBD38266///NSC46443///ZINC3860777///Thiophene, 1,1-dioxide-tetrahydro-///Thiophene,tetrahydro-, 1,1-dioxide///Tox21_200628///ANW-18925///MFCD00005484///NSC-46443///STL268898///ZINC03860777///1-oxo-1|E4-thiolan-1-ium-1-olate///AKOS002676003///AKOS015955444///MCULE-3506686856///NE10398///RP19381///TRA0036185///2,4,5-Tetrahydrothiophene-1,1-dioxide///NCGC00248771-01///NCGC00258182-01///AN-22976///BC200816///CAS-126-33-0///HE027259///HE304522///KB-60651///R591///SC-46369///AB1003528///DB-038059///LS-153187///TR-003859///FT-0689267///ST50998869///EN300-18394///7668-EP2269986A1///7668-EP2269993A1///7668-EP2270002A1///7668-EP2270113A1///7668-EP2272832A1///7668-EP2272849A1///7668-EP2272935A1///7668-EP2275407A1///7668-EP2275414A1///7668-EP2289897A1///7668-EP2292596A2///7668-EP2292597A1///7668-EP2295399A2///7668-EP2298763A1///7668-EP2298772A1///7668-EP2301924A1///7668-EP2305651A1///7668-EP2305667A2///7668-EP2305685A1///7668-EP2305686A1///7668-EP2308838A1///7668-EP2308839A1///7668-EP2308854A1///7668-EP2308867A2///7668-EP2308870A2///7668-EP2309584A1///7668-EP2371797A1///7668-EP2371798A1///7668-EP2371800A1///7668-EP2371804A1///7668-EP2377842A1///7668-EP2380568A1///12641-EP2295402A2///12641-EP2308840A1///12641-EP2316831A1///25535-EP2277868A1///25535-EP2277869A1///25535-EP2277870A1///25535-EP2292608A1///25535-EP2298769A1///25535-EP2308857A1///25535-EP2308878A2///25535-EP2314580A1///25827-EP2272517A1///25827-EP2298746A1///25827-EP2305250A1///25827-EP2305682A1///25827-EP2308879A1///25827-EP2315303A1///5-17-01-00039 (Beilstein Handbook Reference)///3B4-1248///I09-1620///W-108395///F1294-0027///Tetrahydrothiophene 1,1-dioxide; Tetramethylene sulfone///Tetramethylene sulfone; Tetrahydrothiophene 1,1-dioxide///InChI=1/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H///208252-54-4",null,45561,"CHEBI:74794","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74794","A member of the class of tetrahydrothiophenes that is tetrahydrothiophene in which the sulfur has been oxidised to give the corresponding sulfone. A colourless, high-boiling (285C) liquid that is miscible with both water and hydrocarbons, it is used as an industrial solvent, particularly for the purification of hydrocarbon mixtures by liquid-vapour extraction.","C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",{"$nulls":5},"CPD-3747",120.024500496,"SULFOLANE","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",0,1,0,31347,"http://pubchem.ncbi.nlm.nih.gov/compound/31347","chebi///wikidata///metacyc","SULFOLANE///Tetramethylene sulfone///126-33-0///Tetrahydrothiophene 1,1-dioxide///Sulpholane///Sulfolan///Sulphoxaline///1,1-Dioxothiolan///Dioxothiolan///Sulfalone///Thiophan sulfone///Bondelane A///Bondolane A///Thiophane dioxide///Thiacyclopentane dioxide///Cyclotetramethylene sulfone///Tetrahydrothiophene dioxide///Thiolane-1,1-dioxide///Dihydrobutadiene sulfone///Thiophene, tetrahydro-, 1,1-dioxide///Cyclic tetramethylene sulfone///1,1-Dioxidetetrahydrothiophene///thiolane 1,1-dioxide///1,1-Dioxidetetrahydrothiofuran///Dihydrobutadiene sulphone///Tetrahydrothiophene 1-dioxide///Thiocyclopentane-1,1-dioxide///2,3,4,5-Tetrahydrothiophene-1,1-dioxide///NSC 46443///1??-thiolane-1,1-dione///UNII-Y5L06AH4G5///C4H8O2S///Tetrahydrothiofen-1,1-dioxid///CCRIS 2310///HSDB 122///CHEBI:74794///HXJUTPCZVOIRIF-UHFFFAOYSA-N///EINECS 204-783-1///SBB057389///thiolane-1,1-dione///Tetrahydrothiofen-1,1-dioxid [Czech]///TETRAHYDROTHIOPHENE-1,1-DIOXIDE///BRN 0107765///AI3-09541///sulpholan///tetramethylenesulfone///tetramethylenesulphone///tetramethylene-sulfone///tetramethylene sulphone///Thiophane 1,1-dioxide///ACMC-1CMZQ///AC1Q6YTQ///WLN: T5SWTJ///DSSTox_CID_7037///AC1L1LG5///AC1Q1I4D///DSSTox_RID_78286///DSSTox_GSID_27037///SCHEMBL14301///1|E?-thiolane-1,1-dione///T22209_ALDRICH///KSC490Q3R///Tetrahydothiophene-1,1-dioxide///tetrahydrothiophen-1,1-dioxide///Y5L06AH4G5///1,1-Dioxide tetrahydrothiofuran///Jsp001679///CHEMBL3186899///(CH2)4SO2///88965_FLUKA///CTK3J0838///tetra-hydrothiophene-1,1-dioxide///tetrahydro-thiophene-1,1-dioxide///Tetrahydrothiophene, 1,1-dioxide///BB_SC-6657///EBD38266///NSC46443///ZINC3860777///Thiophene, 1,1-dioxide-tetrahydro-///Thiophene,tetrahydro-, 1,1-dioxide///Tox21_200628///ANW-18925///MFCD00005484///NSC-46443///STL268898///ZINC03860777///1-oxo-1|E4-thiolan-1-ium-1-olate///AKOS002676003///AKOS015955444///MCULE-3506686856///NE10398///RP19381///TRA0036185///2,4,5-Tetrahydrothiophene-1,1-dioxide///NCGC00248771-01///NCGC00258182-01///AN-22976///BC200816///CAS-126-33-0///HE027259///HE304522///KB-60651///R591///SC-46369///AB1003528///DB-038059///LS-153187///TR-003859///FT-0689267///ST50998869///EN300-18394///7668-EP2269986A1///7668-EP2269993A1///7668-EP2270002A1///7668-EP2270113A1///7668-EP2272832A1///7668-EP2272849A1///7668-EP2272935A1///7668-EP2275407A1///7668-EP2275414A1///7668-EP2289897A1///7668-EP2292596A2///7668-EP2292597A1///7668-EP2295399A2///7668-EP2298763A1///7668-EP2298772A1///7668-EP2301924A1///7668-EP2305651A1///7668-EP2305667A2///7668-EP2305685A1///7668-EP2305686A1///7668-EP2308838A1///7668-EP2308839A1///7668-EP2308854A1///7668-EP2308867A2///7668-EP2308870A2///7668-EP2309584A1///7668-EP2371797A1///7668-EP2371798A1///7668-EP2371800A1///7668-EP2371804A1///7668-EP2377842A1///7668-EP2380568A1///12641-EP2295402A2///12641-EP2308840A1///12641-EP2316831A1///25535-EP2277868A1///25535-EP2277869A1///25535-EP2277870A1///25535-EP2292608A1///25535-EP2298769A1///25535-EP2308857A1///25535-EP2308878A2///25535-EP2314580A1///25827-EP2272517A1///25827-EP2298746A1///25827-EP2305250A1///25827-EP2305682A1///25827-EP2308879A1///25827-EP2315303A1///5-17-01-00039 (Beilstein Handbook Reference)///3B4-1248///I09-1620///W-108395///F1294-0027///Tetrahydrothiophene 1,1-dioxide; Tetramethylene sulfone///Tetramethylene sulfone; Tetrahydrothiophene 1,1-dioxide///InChI=1/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H///208252-54-4",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.6110369,12353343,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.119796752929688, 5751.80517578125), (56.965755462646484, 680623.375), (61.375774383544922, 7474.71533203125), (66.278610229492188, 7374.11962890625), (78.034530639648438, 28690.771484375), (79.042533874511719, 26113.0625), (80.050300598144531, 6970.1728515625), (80.383041381835938, 5858.439453125), (93.058059692382812, 7620.5947265625), (94.066024780273438, 7706.36181640625), (96.044998168945312, 198123.265625), (97.288734436035156, 6210.51611328125), (97.991836547851562, 36489.0859375), (108.04490661621094, 74858.7421875), (110.06041717529297, 104441.03125), (111.03157043457031, 9127.31640625), (111.04449462890625, 67419.5078125), (120.04483795166016, 218029.90625), (121.02872467041016, 57921.734375), (124.03957366943359, 74025.25), (137.73667907714844, 6653.60693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RQPNXPWEGVCPCX-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.019156217019,"RQPNXPWEGVCPCX-UHFFFAOYSA-N",108962,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N",{"$nulls":5},"CPD-16592",120.024500496,"3-mercaptobutyric acid","InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N",0,1,0,9964084,"http://pubchem.ncbi.nlm.nih.gov/compound/9964084","metacyc","3-mercaptobutyric acid///3-mercaptobutanoic acid///Butanoic acid, 3-mercapto-, (R)-///26473-49-4///ACMC-20ml8l///Butanoic acid, 3-mercapto-///SCHEMBL98745///CTK0J3246///RQPNXPWEGVCPCX-UHFFFAOYSA-N///115395-16-9///AKOS010616361///NE34218///OR205751",null,108962,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N",{"$nulls":5},"CPD-16592",120.024500496,"3-mercaptobutyric acid","InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N",0,1,0,9964084,"http://pubchem.ncbi.nlm.nih.gov/compound/9964084","metacyc","3-mercaptobutyric acid///3-mercaptobutanoic acid///Butanoic acid, 3-mercapto-, (R)-///26473-49-4///ACMC-20ml8l///Butanoic acid, 3-mercapto-///SCHEMBL98745///CTK0J3246///RQPNXPWEGVCPCX-UHFFFAOYSA-N///115395-16-9///AKOS010616361///NE34218///OR205751",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.6110369,12353343,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.119796752929688, 5751.80517578125), (56.965755462646484, 680623.375), (61.375774383544922, 7474.71533203125), (66.278610229492188, 7374.11962890625), (78.034530639648438, 28690.771484375), (79.042533874511719, 26113.0625), (80.050300598144531, 6970.1728515625), (80.383041381835938, 5858.439453125), (93.058059692382812, 7620.5947265625), (94.066024780273438, 7706.36181640625), (96.044998168945312, 198123.265625), (97.288734436035156, 6210.51611328125), (97.991836547851562, 36489.0859375), (108.04490661621094, 74858.7421875), (110.06041717529297, 104441.03125), (111.03157043457031, 9127.31640625), (111.04449462890625, 67419.5078125), (120.04483795166016, 218029.90625), (121.02872467041016, 57921.734375), (124.03957366943359, 74025.25), (137.73667907714844, 6653.60693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CAOMCZAIALVUPA-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.019156217019,"CAOMCZAIALVUPA-UHFFFAOYSA-N",13783,"CHEBI:49016///CHEBI:1438","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49016///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:1438","A thia fatty acid anion that is the conjugate base of 3-(methylthio)propionic acid.///A thia fatty acid acid consisting of propionic acid with a methylthio substituent at the 3-position; an intermediate in mammalian methionine metabolism in vitro. The simplest known phytotoxin, it is a blight-inducing toxin produced by the cassava pathogen Xanthomonas campestris manihotis.","C4H8O2S","HMDB01527","http://www.hmdb.ca/metabolites/HMDB01527",null,"InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",null,"C08276","http://www.genome.jp/dbget-bin/www_bget?C08276","LMFA01130006","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01130006","CPD-7672",120.024500496,"3-(Methylthio)propionic acid","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",0,1,0,563,"http://pubchem.ncbi.nlm.nih.gov/compound/563","chebi///lipidmaps///metacyc///hmdb","3-(Methylthio)propionic acid///4-Thiapentanoic acid///646-01-5///3-methylthiopropionate///3-methylthiopropionic acid///3-Methylmercaptopropionic Acid///4-Thiapentanoate///3-(Methylsulfanyl)propanoic acid///3-(methylthio)propionate///3-methyl-thiopropionic acid///3-(methylsulfanyl)propanoate///3-(Methylthio)propanoic acid///3-methylsulfanylpropanoic acid///CHEBI:1438///3-Methylsulfanyl-Propionic Acid///Propanoic acid, 3-(methylthio)-///Propionic acid, 3-(methylthio)-///CAOMCZAIALVUPA-UHFFFAOYSA-N///3-(methyl-sulfanyl)-propanoic acid///T5887708///AC1Q4HDY///ACMC-209nn8///3(methylthio)propanoic acid///AC1L19IM///AC1Q5WG3///UNII-F523ALI47D///KSC498A3D///SCHEMBL342851///CHEMBL116212///F523ALI47D///Propanoic acid,3-(methylthio)-///CTK3J8031///HMDB01527///3-(Methylmercapto)propionic Acid///3-(Methylsulfanyl)propanoic acid #///ZINC1531044///EINECS 211-460-9///ANW-34914///AR-1G4753///LMFA01130006///AKOS000202219///MCULE-9550032941///VZ26103///AN-47076///OR021638///TL8004599///FT-0613814///M0811///C08276",null,13783,"CHEBI:49016///CHEBI:1438","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49016///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:1438","A thia fatty acid anion that is the conjugate base of 3-(methylthio)propionic acid.///A thia fatty acid acid consisting of propionic acid with a methylthio substituent at the 3-position; an intermediate in mammalian methionine metabolism in vitro. The simplest known phytotoxin, it is a blight-inducing toxin produced by the cassava pathogen Xanthomonas campestris manihotis.","C4H8O2S","HMDB01527","http://www.hmdb.ca/metabolites/HMDB01527",null,"InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",null,"C08276","http://www.genome.jp/dbget-bin/www_bget?C08276","LMFA01130006","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01130006","CPD-7672",120.024500496,"3-(Methylthio)propionic acid","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",0,1,0,563,"http://pubchem.ncbi.nlm.nih.gov/compound/563","chebi///lipidmaps///metacyc///hmdb","3-(Methylthio)propionic acid///4-Thiapentanoic acid///646-01-5///3-methylthiopropionate///3-methylthiopropionic acid///3-Methylmercaptopropionic Acid///4-Thiapentanoate///3-(Methylsulfanyl)propanoic acid///3-(methylthio)propionate///3-methyl-thiopropionic acid///3-(methylsulfanyl)propanoate///3-(Methylthio)propanoic acid///3-methylsulfanylpropanoic acid///CHEBI:1438///3-Methylsulfanyl-Propionic Acid///Propanoic acid, 3-(methylthio)-///Propionic acid, 3-(methylthio)-///CAOMCZAIALVUPA-UHFFFAOYSA-N///3-(methyl-sulfanyl)-propanoic acid///T5887708///AC1Q4HDY///ACMC-209nn8///3(methylthio)propanoic acid///AC1L19IM///AC1Q5WG3///UNII-F523ALI47D///KSC498A3D///SCHEMBL342851///CHEMBL116212///F523ALI47D///Propanoic acid,3-(methylthio)-///CTK3J8031///HMDB01527///3-(Methylmercapto)propionic Acid///3-(Methylsulfanyl)propanoic acid #///ZINC1531044///EINECS 211-460-9///ANW-34914///AR-1G4753///LMFA01130006///AKOS000202219///MCULE-9550032941///VZ26103///AN-47076///OR021638///TL8004599///FT-0613814///M0811///C08276",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.6110369,12353343,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.119796752929688, 5751.80517578125), (56.965755462646484, 680623.375), (61.375774383544922, 7474.71533203125), (66.278610229492188, 7374.11962890625), (78.034530639648438, 28690.771484375), (79.042533874511719, 26113.0625), (80.050300598144531, 6970.1728515625), (80.383041381835938, 5858.439453125), (93.058059692382812, 7620.5947265625), (94.066024780273438, 7706.36181640625), (96.044998168945312, 198123.265625), (97.288734436035156, 6210.51611328125), (97.991836547851562, 36489.0859375), (108.04490661621094, 74858.7421875), (110.06041717529297, 104441.03125), (111.03157043457031, 9127.31640625), (111.04449462890625, 67419.5078125), (120.04483795166016, 218029.90625), (121.02872467041016, 57921.734375), (124.03957366943359, 74025.25), (137.73667907714844, 6653.60693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HZYCAKGEXXKCDM-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.019156217019,"HZYCAKGEXXKCDM-UHFFFAOYSA-N",46229,{"$nulls":3},"C4H8O2S","HMDB35646","http://www.hmdb.ca/metabolites/HMDB35646",null,"InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",{"$nulls":6},120.024500496,"Methyl (methylthio)acetate","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",0,1,0,85522,"http://pubchem.ncbi.nlm.nih.gov/compound/85522","hmdb","Methyl (methylthio)acetate///Methyl 2-(methylthio)acetate///16630-66-3///methyl 2-(methylsulfanyl)acetate///Methyl (methylithio)acetate///Methyl S-methylthioglycolate///methyl 2-methylsulfanylacetate///Acetic acid, (methylthio)-, methyl ester///HZYCAKGEXXKCDM-UHFFFAOYSA-N///Methyl (methylmercapto)acetate///ACMC-1C4WC///AC1L39NF///methyl (methylthio) acetate///methyl 3-methylthio acetate///UNII-GN58C28ML9///W400300_ALDRICH///359440_ALDRICH///AC1Q449J///GN58C28ML9///SCHEMBL1780903///69340_FLUKA///CTK4D2299///Methyl (methylsulfanyl)acetate #///AC1Q6030///ACT08734///ZINC4262387///EINECS 240-683-4///(Methylthio)acetic Acid Methyl Ester///AR-1J4443///ZINC04262387///AKOS005259026///methylsulfanyl-acetic acid methyl ester///TRA0082846///AJ-49887///AK-47927///AN-17480///OR012322///SC-20536///AB0129642///Acetic acid,2-(methylthio)-, methyl ester///DB-030006///KB-117057///TC-166309///FT-0637387///M2296///EN300-62323///X-4003///I09-1652",null,46229,{"$nulls":3},"C4H8O2S","HMDB35646","http://www.hmdb.ca/metabolites/HMDB35646",null,"InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",{"$nulls":6},120.024500496,"Methyl (methylthio)acetate","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",0,1,0,85522,"http://pubchem.ncbi.nlm.nih.gov/compound/85522","hmdb","Methyl (methylthio)acetate///Methyl 2-(methylthio)acetate///16630-66-3///methyl 2-(methylsulfanyl)acetate///Methyl (methylithio)acetate///Methyl S-methylthioglycolate///methyl 2-methylsulfanylacetate///Acetic acid, (methylthio)-, methyl ester///HZYCAKGEXXKCDM-UHFFFAOYSA-N///Methyl (methylmercapto)acetate///ACMC-1C4WC///AC1L39NF///methyl (methylthio) acetate///methyl 3-methylthio acetate///UNII-GN58C28ML9///W400300_ALDRICH///359440_ALDRICH///AC1Q449J///GN58C28ML9///SCHEMBL1780903///69340_FLUKA///CTK4D2299///Methyl (methylsulfanyl)acetate #///AC1Q6030///ACT08734///ZINC4262387///EINECS 240-683-4///(Methylthio)acetic Acid Methyl Ester///AR-1J4443///ZINC04262387///AKOS005259026///methylsulfanyl-acetic acid methyl ester///TRA0082846///AJ-49887///AK-47927///AN-17480///OR012322///SC-20536///AB0129642///Acetic acid,2-(methylthio)-, methyl ester///DB-030006///KB-117057///TC-166309///FT-0637387///M2296///EN300-62323///X-4003///I09-1652",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.6110369,12353343,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.119796752929688, 5751.80517578125), (56.965755462646484, 680623.375), (61.375774383544922, 7474.71533203125), (66.278610229492188, 7374.11962890625), (78.034530639648438, 28690.771484375), (79.042533874511719, 26113.0625), (80.050300598144531, 6970.1728515625), (80.383041381835938, 5858.439453125), (93.058059692382812, 7620.5947265625), (94.066024780273438, 7706.36181640625), (96.044998168945312, 198123.265625), (97.288734436035156, 6210.51611328125), (97.991836547851562, 36489.0859375), (108.04490661621094, 74858.7421875), (110.06041717529297, 104441.03125), (111.03157043457031, 9127.31640625), (111.04449462890625, 67419.5078125), (120.04483795166016, 218029.90625), (121.02872467041016, 57921.734375), (124.03957366943359, 74025.25), (137.73667907714844, 6653.60693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LDTLDBDUBGAEDT-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.019156217019,"LDTLDBDUBGAEDT-UHFFFAOYSA-N",66752,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",{"$nulls":5},"CPD-16950",120.024500496,"METHYL 3-MERCAPTOPROPIONATE","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",0,1,0,18050,"http://pubchem.ncbi.nlm.nih.gov/compound/18050","metacyc","METHYL 3-MERCAPTOPROPIONATE///2935-90-2///Methyl 3-sulfanylpropanoate///Methyl3-mercaptopropionate///3-Mercaptopropionic acid methyl ester///Propanoic acid, 3-mercapto-, methyl ester///methyl 3-mercaptopropanoate///Propionic acid, 3-mercapto-, methyl ester///Methyl .beta.-mercaptopropionate///HSDB 5905///LDTLDBDUBGAEDT-UHFFFAOYSA-N///EINECS 220-912-4///NSC 137814///methyl-mercaptopropanoate///DSSTox_CID_7509///ACMC-209h8g///methyl-3-mercaptopropanoate///UNII-V920F0BCRZ///methyl 3-mercaptopropionoate///Methyl 3-sulphanylpropanoate///DSSTox_RID_78480///methyl 3 -mercaptopropanoate///methyl 3-mercapto-propionate///V920F0BCRZ///DSSTox_GSID_27509///Methyl-3-mercapto propionate///Methyl beta-mercaptopropionate///Methyl 3-sulfanylpropanoate #///SCHEMBL162344///108987_ALDRICH///3-mercaptopropionic acid methyl///AC1L2B92///Jsp005590///CHEMBL3188420///CTK3J0009///LDTLDBDUBGAEDT-UHFFFAOYSA-///ZINC3860879///Tox21_200030///ANW-26606///NSC137814///ZINC03860879///3-mercapto-propionic acid methyl ester///3-mercaptopropionic acid, methyl ester///AKOS009031173///MCULE-1695345183///NSC-137814///RP19380///TRA0055252///NCGC00248499-01///NCGC00257584-01///AN-20199///BC219495///KB-54157///OR021637///OR254013///Propanoic acid,3-mercapto-, methyl ester///CAS-2935-90-2///LS-121512///TR-012791///FT-0628568///LT02056497///M1434///V4531///Propionic acid, 3-mercapto-, methyl ester (8CI)///I09-1123///Q-200382///F0001-0912///InChI=1/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3",null,66752,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",{"$nulls":5},"CPD-16950",120.024500496,"METHYL 3-MERCAPTOPROPIONATE","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",0,1,0,18050,"http://pubchem.ncbi.nlm.nih.gov/compound/18050","metacyc","METHYL 3-MERCAPTOPROPIONATE///2935-90-2///Methyl 3-sulfanylpropanoate///Methyl3-mercaptopropionate///3-Mercaptopropionic acid methyl ester///Propanoic acid, 3-mercapto-, methyl ester///methyl 3-mercaptopropanoate///Propionic acid, 3-mercapto-, methyl ester///Methyl .beta.-mercaptopropionate///HSDB 5905///LDTLDBDUBGAEDT-UHFFFAOYSA-N///EINECS 220-912-4///NSC 137814///methyl-mercaptopropanoate///DSSTox_CID_7509///ACMC-209h8g///methyl-3-mercaptopropanoate///UNII-V920F0BCRZ///methyl 3-mercaptopropionoate///Methyl 3-sulphanylpropanoate///DSSTox_RID_78480///methyl 3 -mercaptopropanoate///methyl 3-mercapto-propionate///V920F0BCRZ///DSSTox_GSID_27509///Methyl-3-mercapto propionate///Methyl beta-mercaptopropionate///Methyl 3-sulfanylpropanoate #///SCHEMBL162344///108987_ALDRICH///3-mercaptopropionic acid methyl///AC1L2B92///Jsp005590///CHEMBL3188420///CTK3J0009///LDTLDBDUBGAEDT-UHFFFAOYSA-///ZINC3860879///Tox21_200030///ANW-26606///NSC137814///ZINC03860879///3-mercapto-propionic acid methyl ester///3-mercaptopropionic acid, methyl ester///AKOS009031173///MCULE-1695345183///NSC-137814///RP19380///TRA0055252///NCGC00248499-01///NCGC00257584-01///AN-20199///BC219495///KB-54157///OR021637///OR254013///Propanoic acid,3-mercapto-, methyl ester///CAS-2935-90-2///LS-121512///TR-012791///FT-0628568///LT02056497///M1434///V4531///Propionic acid, 3-mercapto-, methyl ester (8CI)///I09-1123///Q-200382///F0001-0912///InChI=1/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.6110369,12353343,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.119796752929688, 5751.80517578125), (56.965755462646484, 680623.375), (61.375774383544922, 7474.71533203125), (66.278610229492188, 7374.11962890625), (78.034530639648438, 28690.771484375), (79.042533874511719, 26113.0625), (80.050300598144531, 6970.1728515625), (80.383041381835938, 5858.439453125), (93.058059692382812, 7620.5947265625), (94.066024780273438, 7706.36181640625), (96.044998168945312, 198123.265625), (97.288734436035156, 6210.51611328125), (97.991836547851562, 36489.0859375), (108.04490661621094, 74858.7421875), (110.06041717529297, 104441.03125), (111.03157043457031, 9127.31640625), (111.04449462890625, 67419.5078125), (120.04483795166016, 218029.90625), (121.02872467041016, 57921.734375), (124.03957366943359, 74025.25), (137.73667907714844, 6653.60693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DTRIDVOOPAQEEL-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.019156217019,"DTRIDVOOPAQEEL-UHFFFAOYSA-N",25117,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N",{"$nulls":5},"CPD-16589",120.024500496,"4-Mercaptobutyric acid","InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N",0,1,0,25700,"http://pubchem.ncbi.nlm.nih.gov/compound/25700","metacyc","4-Mercaptobutyric acid///13095-73-3///Butanoic acid, 4-mercapto-///GMBA///delta-Mercaptobutyricacid///gamma-Mercaptobutyric acid///4-Mercaptobutanoic acid///CHEMBL1076479///BUTYRIC ACID, 4-MERCAPTO-///EINECS 236-013-5///BRN 0773863///4-Thiobutyric Acid///4-sulfanylbutanoic acid///Butanoic acid,4-mercapto-///SCHEMBL37529///AC1L19K9///CTK4B7004///DTRIDVOOPAQEEL-UHFFFAOYSA-N///13095-66-4 (Parent)///ZINC5112980///7264AF///BDBM50311532///AKOS009075879///4-Mercaptobutyric acid, technical grade///KB191261///LP061312///LS-48095///KB-192997///TX-012058///AM20080221///FT-0671084///4-03-00-00777 (Beilstein Handbook Reference)",null,25117,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N",{"$nulls":5},"CPD-16589",120.024500496,"4-Mercaptobutyric acid","InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N",0,1,0,25700,"http://pubchem.ncbi.nlm.nih.gov/compound/25700","metacyc","4-Mercaptobutyric acid///13095-73-3///Butanoic acid, 4-mercapto-///GMBA///delta-Mercaptobutyricacid///gamma-Mercaptobutyric acid///4-Mercaptobutanoic acid///CHEMBL1076479///BUTYRIC ACID, 4-MERCAPTO-///EINECS 236-013-5///BRN 0773863///4-Thiobutyric Acid///4-sulfanylbutanoic acid///Butanoic acid,4-mercapto-///SCHEMBL37529///AC1L19K9///CTK4B7004///DTRIDVOOPAQEEL-UHFFFAOYSA-N///13095-66-4 (Parent)///ZINC5112980///7264AF///BDBM50311532///AKOS009075879///4-Mercaptobutyric acid, technical grade///KB191261///LP061312///LS-48095///KB-192997///TX-012058///AM20080221///FT-0671084///4-03-00-00777 (Beilstein Handbook Reference)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.2214547,12106801,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.35430908203125, 5350.68701171875), (52.720073699951172, 5262.306640625), (53.039440155029297, 9107.19921875), (54.350177764892578, 5025.998046875), (55.055099487304688, 12181.328125), (56.965797424316406, 271551.75), (65.039382934570312, 38775.6484375), (67.042526245117188, 105268.1015625), (67.055122375488281, 14123.1923828125), (70.065818786621094, 6368.30712890625), (78.034492492675781, 28336.234375), (79.05487060546875, 5865.57861328125), (80.050209045410156, 33247.0078125), (81.070632934570312, 6742.0107421875), (82.04248046875, 6601.03564453125), (82.065895080566406, 74986.96875), (91.054649353027344, 6808.47265625), (92.050193786621094, 7095.72900390625), (94.041969299316406, 25616.83203125), (95.037239074707031, 523877.65625), (95.049812316894531, 12954.353515625), (96.039894104003906, 8448.7666015625), (96.045204162597656, 14289.5966796875), (97.991973876953125, 6524.701171875), (106.02941131591797, 6319.06396484375), (107.04951477050781, 7528.37890625), (108.04544067382812, 9664.3203125), (109.06525421142578, 8392.5947265625), (110.06055450439453, 2965837.75), (111.04474639892578, 103951.5), (111.06377410888672, 120729.2734375), (120.04514312744141, 25194.041015625), (121.02854156494141, 77530.1953125), (122.03652191162109, 28844.556640625), (124.03945159912109, 32481.9296875), (137.04881286621094, 13320.4599609375), (137.06007385253906, 79908.96875), (137.09620666503906, 12314.9453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YNBADRVTZLEFNH-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.392514458835,"YNBADRVTZLEFNH-UHFFFAOYSA-N",148703,{"$nulls":3},"C7H7NO2","HMDB29806","http://www.hmdb.ca/metabolites/HMDB29806",null,"InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"METHYL NICOTINATE","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",0,1,0,7151,"http://pubchem.ncbi.nlm.nih.gov/compound/7151","hmdb","METHYL NICOTINATE///93-60-7///Nikomet///Nicotinic acid methyl ester///Methylnicotinate///Nicometh///Methyl 3-pyridinecarboxylate///methyl pyridine-3-carboxylate///3-Pyridinecarboxylic acid, methyl ester///Methyl-nicotinate///Nicotinic acid, methyl ester///3-(Carbomethoxy)pyridine///m-(Methoxycarbonyl)pyridine///3-(Methoxycarbonyl)pyridine///3-Picolinic acid methyl ester///UNII-7B1AVU9DJN///NSC 13126///FEMA No. 3709///YNBADRVTZLEFNH-UHFFFAOYSA-N///EINECS 202-261-8///MFCD00006388///3-Carbomethoxypyridine///BRN 0113951///NCGC00159479-02///AI3-19241///WLN: T6NJ CVO1///DSSTox_CID_24471///DSSTox_RID_80253///DSSTox_GSID_44471///CAS-93-60-7///123574-61-8///Heat spray///3PyrCOOMe///Heat spray (TN)///Nicotinic acid methyl///ACMC-20aioj///PubChem11724///AC1Q5ZBZ///7B1AVU9DJN///Methyl nicotinate (USAN)///AC1L1O4J///SCHEMBL24566///M59203_ALDRICH///KSC274Q6R///W370908_ALDRICH///CHEMBL379845///ZINC1706///3-Picolinic acid  methyl ester///72420_FLUKA///BB_SC-6260",null,148703,{"$nulls":3},"C7H7NO2","HMDB29806","http://www.hmdb.ca/metabolites/HMDB29806",null,"InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"METHYL NICOTINATE","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",0,1,0,7151,"http://pubchem.ncbi.nlm.nih.gov/compound/7151","hmdb","METHYL NICOTINATE///93-60-7///Nikomet///Nicotinic acid methyl ester///Methylnicotinate///Nicometh///Methyl 3-pyridinecarboxylate///methyl pyridine-3-carboxylate///3-Pyridinecarboxylic acid, methyl ester///Methyl-nicotinate///Nicotinic acid, methyl ester///3-(Carbomethoxy)pyridine///m-(Methoxycarbonyl)pyridine///3-(Methoxycarbonyl)pyridine///3-Picolinic acid methyl ester///UNII-7B1AVU9DJN///NSC 13126///FEMA No. 3709///YNBADRVTZLEFNH-UHFFFAOYSA-N///EINECS 202-261-8///MFCD00006388///3-Carbomethoxypyridine///BRN 0113951///NCGC00159479-02///AI3-19241///WLN: T6NJ CVO1///DSSTox_CID_24471///DSSTox_RID_80253///DSSTox_GSID_44471///CAS-93-60-7///123574-61-8///Heat spray///3PyrCOOMe///Heat spray (TN)///Nicotinic acid methyl///ACMC-20aioj///PubChem11724///AC1Q5ZBZ///7B1AVU9DJN///Methyl nicotinate (USAN)///AC1L1O4J///SCHEMBL24566///M59203_ALDRICH///KSC274Q6R///W370908_ALDRICH///CHEMBL379845///ZINC1706///3-Picolinic acid  methyl ester///72420_FLUKA///BB_SC-6260",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.2214547,12106801,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.35430908203125, 5350.68701171875), (52.720073699951172, 5262.306640625), (53.039440155029297, 9107.19921875), (54.350177764892578, 5025.998046875), (55.055099487304688, 12181.328125), (56.965797424316406, 271551.75), (65.039382934570312, 38775.6484375), (67.042526245117188, 105268.1015625), (67.055122375488281, 14123.1923828125), (70.065818786621094, 6368.30712890625), (78.034492492675781, 28336.234375), (79.05487060546875, 5865.57861328125), (80.050209045410156, 33247.0078125), (81.070632934570312, 6742.0107421875), (82.04248046875, 6601.03564453125), (82.065895080566406, 74986.96875), (91.054649353027344, 6808.47265625), (92.050193786621094, 7095.72900390625), (94.041969299316406, 25616.83203125), (95.037239074707031, 523877.65625), (95.049812316894531, 12954.353515625), (96.039894104003906, 8448.7666015625), (96.045204162597656, 14289.5966796875), (97.991973876953125, 6524.701171875), (106.02941131591797, 6319.06396484375), (107.04951477050781, 7528.37890625), (108.04544067382812, 9664.3203125), (109.06525421142578, 8392.5947265625), (110.06055450439453, 2965837.75), (111.04474639892578, 103951.5), (111.06377410888672, 120729.2734375), (120.04514312744141, 25194.041015625), (121.02854156494141, 77530.1953125), (122.03652191162109, 28844.556640625), (124.03945159912109, 32481.9296875), (137.04881286621094, 13320.4599609375), (137.06007385253906, 79908.96875), (137.09620666503906, 12314.9453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RWZYAGGXGHYGMB-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.348137115314,"RWZYAGGXGHYGMB-UHFFFAOYSA-N",110602,"CHEBI:30754///CHEBI:16567","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30754///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16567","An aminobenzoic acid that is benzoic acid having a single amino substituent located at position 2. It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system.///An aminobenzoate that is the conjugate base of anthranilic acid, obtained by deprotonation of the carboxy group.","C7H7NO2","HMDB01123","http://www.hmdb.ca/metabolites/HMDB01123",null,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",null,"C00108","http://www.genome.jp/dbget-bin/www_bget?C00108",null,null,"ANTHRANILATE",137.047678464,"anthranilic acid","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",0,1,0,227,"http://pubchem.ncbi.nlm.nih.gov/compound/227","chebi///msmls///wikidata///metacyc///hmdb","anthranilic acid///2-aminobenzoic acid///o-aminobenzoic acid///118-92-3///anthranilate///o-Anthranilic acid///o-Carboxyaniline///2-Carboxyaniline///vitamin L1///Benzoic acid, 2-amino-///1-Amino-2-carboxybenzene///Carboxyaniline///2-amino-Benzoic acid///Vitamin L///Kyselina anthranilova///Kyselina o-aminobenzoova///Benzoic acid, o-amino-///NCI-C01730///Anthranate///Caswell No. 033G///Anthranic acid///o-Anthranilate///o-amino-Benzoate///2-amino-Benzoate///6-AMINOBENZOIC ACID///amino benzoic acid///anthranilic acid gr///Kyselina anthranilova [Czech]///2-Aminophenylacetate///o-Aminobenzoate///o-amino-Benzoic acid///2-amino benzoic acid///Benzoic acid, amino-///Kyselina o-aminobenzoova [Czech]///NSC 144///H-2-Abz-OH///CCRIS 49///BRN 0471803///UNII-0YS975XI6W///AI3-02408///CHEBI:30754///HSDB 1321///RWZYAGGXGHYGMB-UHFFFAOYSA-N///EINECS 204-287-5///SBB007560///NCGC00091175-01///DSSTox_CID_94///Cupric anthranilate///NSC 3937///DSSTox_RID_75363",null,110602,"CHEBI:30754///CHEBI:16567","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30754///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16567","An aminobenzoic acid that is benzoic acid having a single amino substituent located at position 2. It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system.///An aminobenzoate that is the conjugate base of anthranilic acid, obtained by deprotonation of the carboxy group.","C7H7NO2","HMDB01123","http://www.hmdb.ca/metabolites/HMDB01123",null,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",null,"C00108","http://www.genome.jp/dbget-bin/www_bget?C00108",null,null,"ANTHRANILATE",137.047678464,"anthranilic acid","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",0,1,0,227,"http://pubchem.ncbi.nlm.nih.gov/compound/227","chebi///msmls///wikidata///metacyc///hmdb","anthranilic acid///2-aminobenzoic acid///o-aminobenzoic acid///118-92-3///anthranilate///o-Anthranilic acid///o-Carboxyaniline///2-Carboxyaniline///vitamin L1///Benzoic acid, 2-amino-///1-Amino-2-carboxybenzene///Carboxyaniline///2-amino-Benzoic acid///Vitamin L///Kyselina anthranilova///Kyselina o-aminobenzoova///Benzoic acid, o-amino-///NCI-C01730///Anthranate///Caswell No. 033G///Anthranic acid///o-Anthranilate///o-amino-Benzoate///2-amino-Benzoate///6-AMINOBENZOIC ACID///amino benzoic acid///anthranilic acid gr///Kyselina anthranilova [Czech]///2-Aminophenylacetate///o-Aminobenzoate///o-amino-Benzoic acid///2-amino benzoic acid///Benzoic acid, amino-///Kyselina o-aminobenzoova [Czech]///NSC 144///H-2-Abz-OH///CCRIS 49///BRN 0471803///UNII-0YS975XI6W///AI3-02408///CHEBI:30754///HSDB 1321///RWZYAGGXGHYGMB-UHFFFAOYSA-N///EINECS 204-287-5///SBB007560///NCGC00091175-01///DSSTox_CID_94///Cupric anthranilate///NSC 3937///DSSTox_RID_75363",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.2214547,12106801,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.35430908203125, 5350.68701171875), (52.720073699951172, 5262.306640625), (53.039440155029297, 9107.19921875), (54.350177764892578, 5025.998046875), (55.055099487304688, 12181.328125), (56.965797424316406, 271551.75), (65.039382934570312, 38775.6484375), (67.042526245117188, 105268.1015625), (67.055122375488281, 14123.1923828125), (70.065818786621094, 6368.30712890625), (78.034492492675781, 28336.234375), (79.05487060546875, 5865.57861328125), (80.050209045410156, 33247.0078125), (81.070632934570312, 6742.0107421875), (82.04248046875, 6601.03564453125), (82.065895080566406, 74986.96875), (91.054649353027344, 6808.47265625), (92.050193786621094, 7095.72900390625), (94.041969299316406, 25616.83203125), (95.037239074707031, 523877.65625), (95.049812316894531, 12954.353515625), (96.039894104003906, 8448.7666015625), (96.045204162597656, 14289.5966796875), (97.991973876953125, 6524.701171875), (106.02941131591797, 6319.06396484375), (107.04951477050781, 7528.37890625), (108.04544067382812, 9664.3203125), (109.06525421142578, 8392.5947265625), (110.06055450439453, 2965837.75), (111.04474639892578, 103951.5), (111.06377410888672, 120729.2734375), (120.04514312744141, 25194.041015625), (121.02854156494141, 77530.1953125), (122.03652191162109, 28844.556640625), (124.03945159912109, 32481.9296875), (137.04881286621094, 13320.4599609375), (137.06007385253906, 79908.96875), (137.09620666503906, 12314.9453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RZOKQIPOABEQAM-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.273135071139,"RZOKQIPOABEQAM-UHFFFAOYSA-N",111356,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",{"$nulls":5},"CPD-9030",137.047678464,"6-Methylnicotinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",0,1,0,137860,"http://pubchem.ncbi.nlm.nih.gov/compound/137860","metacyc","6-Methylnicotinic acid///3222-47-7///6-Methylpyridine-3-carboxylic acid///6-methyl nicotinic acid///2-Methylpyridine-5-carboxylic acid///RZOKQIPOABEQAM-UHFFFAOYSA-N///2-Methyl-5-pyridinecarboxylic acid///2-Methyl-5-pyridine carboxylic acid///MFCD00006341///SBB006666///3-pyridinecarboxylic acid, 6-methyl-///6-Methylnicotinicacid///PubChem1218///6-methyl nicotinicacid///6-methylnicotinoic acid///ACMC-209hrw///6-methyl-nicotinic acid///AC1L3BJ1///KSC223I4N///SCHEMBL181465///284750_ALDRICH///AC1Q2P25///AC1Q2P26///Jsp005965///CTK1C3446///ZINC391224///5-CARBOXY-2-METHYLPYRIDINE///6-methyl-3-pyridinecarboxylic acid///ACT02455///STR05891///6- methylpyridine-3-carboxylic acid///ANW-27306///BBL001602///CM-204///FC0307///NSC527351///RW1137///STL110021///AKOS000265507///AB00723///AC-2544///CS20324///LS20541///MCULE-5464563726///NSC-527351///PS-3681///RP01107///AJ-21070///AK-29149///AM803692",null,111356,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",{"$nulls":5},"CPD-9030",137.047678464,"6-Methylnicotinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",0,1,0,137860,"http://pubchem.ncbi.nlm.nih.gov/compound/137860","metacyc","6-Methylnicotinic acid///3222-47-7///6-Methylpyridine-3-carboxylic acid///6-methyl nicotinic acid///2-Methylpyridine-5-carboxylic acid///RZOKQIPOABEQAM-UHFFFAOYSA-N///2-Methyl-5-pyridinecarboxylic acid///2-Methyl-5-pyridine carboxylic acid///MFCD00006341///SBB006666///3-pyridinecarboxylic acid, 6-methyl-///6-Methylnicotinicacid///PubChem1218///6-methyl nicotinicacid///6-methylnicotinoic acid///ACMC-209hrw///6-methyl-nicotinic acid///AC1L3BJ1///KSC223I4N///SCHEMBL181465///284750_ALDRICH///AC1Q2P25///AC1Q2P26///Jsp005965///CTK1C3446///ZINC391224///5-CARBOXY-2-METHYLPYRIDINE///6-methyl-3-pyridinecarboxylic acid///ACT02455///STR05891///6- methylpyridine-3-carboxylic acid///ANW-27306///BBL001602///CM-204///FC0307///NSC527351///RW1137///STL110021///AKOS000265507///AB00723///AC-2544///CS20324///LS20541///MCULE-5464563726///NSC-527351///PS-3681///RP01107///AJ-21070///AK-29149///AM803692",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.2214547,12106801,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.35430908203125, 5350.68701171875), (52.720073699951172, 5262.306640625), (53.039440155029297, 9107.19921875), (54.350177764892578, 5025.998046875), (55.055099487304688, 12181.328125), (56.965797424316406, 271551.75), (65.039382934570312, 38775.6484375), (67.042526245117188, 105268.1015625), (67.055122375488281, 14123.1923828125), (70.065818786621094, 6368.30712890625), (78.034492492675781, 28336.234375), (79.05487060546875, 5865.57861328125), (80.050209045410156, 33247.0078125), (81.070632934570312, 6742.0107421875), (82.04248046875, 6601.03564453125), (82.065895080566406, 74986.96875), (91.054649353027344, 6808.47265625), (92.050193786621094, 7095.72900390625), (94.041969299316406, 25616.83203125), (95.037239074707031, 523877.65625), (95.049812316894531, 12954.353515625), (96.039894104003906, 8448.7666015625), (96.045204162597656, 14289.5966796875), (97.991973876953125, 6524.701171875), (106.02941131591797, 6319.06396484375), (107.04951477050781, 7528.37890625), (108.04544067382812, 9664.3203125), (109.06525421142578, 8392.5947265625), (110.06055450439453, 2965837.75), (111.04474639892578, 103951.5), (111.06377410888672, 120729.2734375), (120.04514312744141, 25194.041015625), (121.02854156494141, 77530.1953125), (122.03652191162109, 28844.556640625), (124.03945159912109, 32481.9296875), (137.04881286621094, 13320.4599609375), (137.06007385253906, 79908.96875), (137.09620666503906, 12314.9453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PLAZTCDQAHEYBI-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.625326518547,"PLAZTCDQAHEYBI-UHFFFAOYSA-N",94455,"CHEBI:33098","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33098","A mononitrotoluene that is toluene carrying a nitro substituent at position 2.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",null,"C19597","http://www.genome.jp/dbget-bin/www_bget?C19597",null,null,"2-NITROTOLUENE",137.047678464,"2-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",0,1,0,6944,"http://pubchem.ncbi.nlm.nih.gov/compound/6944","chebi///wikidata///metacyc","2-Nitrotoluene///1-Methyl-2-nitrobenzene///O-NITROTOLUENE///88-72-2///o-Nitrotoluol///o-Methylnitrobenzene///Benzene, 1-methyl-2-nitro-///Toluene, o-nitro-///2-Methyl-1-nitrobenzene///2-Nitrotoluol///2-Methylnitrobenzene///Mononitrotoluene///1-methyl-2-nitro-benzene///Nitrotoluene, o-///NITROTOLUENE///Nitrotoluene, o-isomer///alpha-Methylnitrobenzene///NSC 9577///ONT///MLS001055384///CCRIS 1224///CHEBI:33098///HSDB 2189///PLAZTCDQAHEYBI-UHFFFAOYSA-N///EINECS 201-853-3///o-NT///SMR000677946///AI3-16311///DSSTox_CID_5791///DSSTox_RID_77923///DSSTox_GSID_25791///CAS-88-72-2///1321-12-6///57158-05-1///2-nitro toluene///Methylnitrobenzene///o-nitrophenylmethane///o-methyl nitrobenzene///2-methyl-nitrobenzene///o-NITRO TOLUENE///o-Nitrotoluene, liquid///ACMC-1BKHO///TOLUENE,2-NITRO///AC1L1NND///AC1Q5AUO///UNII-6Q9N88YIAY///cid_6944///WLN: WNR B1///6Q9N88YIAY///SCHEMBL26788",null,94455,"CHEBI:33098","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33098","A mononitrotoluene that is toluene carrying a nitro substituent at position 2.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",null,"C19597","http://www.genome.jp/dbget-bin/www_bget?C19597",null,null,"2-NITROTOLUENE",137.047678464,"2-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",0,1,0,6944,"http://pubchem.ncbi.nlm.nih.gov/compound/6944","chebi///wikidata///metacyc","2-Nitrotoluene///1-Methyl-2-nitrobenzene///O-NITROTOLUENE///88-72-2///o-Nitrotoluol///o-Methylnitrobenzene///Benzene, 1-methyl-2-nitro-///Toluene, o-nitro-///2-Methyl-1-nitrobenzene///2-Nitrotoluol///2-Methylnitrobenzene///Mononitrotoluene///1-methyl-2-nitro-benzene///Nitrotoluene, o-///NITROTOLUENE///Nitrotoluene, o-isomer///alpha-Methylnitrobenzene///NSC 9577///ONT///MLS001055384///CCRIS 1224///CHEBI:33098///HSDB 2189///PLAZTCDQAHEYBI-UHFFFAOYSA-N///EINECS 201-853-3///o-NT///SMR000677946///AI3-16311///DSSTox_CID_5791///DSSTox_RID_77923///DSSTox_GSID_25791///CAS-88-72-2///1321-12-6///57158-05-1///2-nitro toluene///Methylnitrobenzene///o-nitrophenylmethane///o-methyl nitrobenzene///2-methyl-nitrobenzene///o-NITRO TOLUENE///o-Nitrotoluene, liquid///ACMC-1BKHO///TOLUENE,2-NITRO///AC1L1NND///AC1Q5AUO///UNII-6Q9N88YIAY///cid_6944///WLN: WNR B1///6Q9N88YIAY///SCHEMBL26788",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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[138,3.2214547,12106801,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.35430908203125, 5350.68701171875), (52.720073699951172, 5262.306640625), (53.039440155029297, 9107.19921875), (54.350177764892578, 5025.998046875), (55.055099487304688, 12181.328125), (56.965797424316406, 271551.75), (65.039382934570312, 38775.6484375), (67.042526245117188, 105268.1015625), (67.055122375488281, 14123.1923828125), (70.065818786621094, 6368.30712890625), (78.034492492675781, 28336.234375), (79.05487060546875, 5865.57861328125), (80.050209045410156, 33247.0078125), (81.070632934570312, 6742.0107421875), (82.04248046875, 6601.03564453125), (82.065895080566406, 74986.96875), (91.054649353027344, 6808.47265625), (92.050193786621094, 7095.72900390625), (94.041969299316406, 25616.83203125), (95.037239074707031, 523877.65625), (95.049812316894531, 12954.353515625), (96.039894104003906, 8448.7666015625), (96.045204162597656, 14289.5966796875), (97.991973876953125, 6524.701171875), (106.02941131591797, 6319.06396484375), (107.04951477050781, 7528.37890625), (108.04544067382812, 9664.3203125), (109.06525421142578, 8392.5947265625), (110.06055450439453, 2965837.75), (111.04474639892578, 103951.5), (111.06377410888672, 120729.2734375), (120.04514312744141, 25194.041015625), (121.02854156494141, 77530.1953125), (122.03652191162109, 28844.556640625), (124.03945159912109, 32481.9296875), (137.04881286621094, 13320.4599609375), (137.06007385253906, 79908.96875), (137.09620666503906, 12314.9453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XFDUHJPVQKIXHO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.34732984594,"XFDUHJPVQKIXHO-UHFFFAOYSA-N",140109,"CHEBI:42682///CHEBI:30761","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42682///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30761","An aminobenzoic acid carrying an amino group at position 3.","C7H7NO2","HMDB01891","http://www.hmdb.ca/metabolites/HMDB01891",null,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14885",137.047678464,"3-AMINOBENZOIC ACID","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",0,1,0,7419,"http://pubchem.ncbi.nlm.nih.gov/compound/7419","chebi///wikidata///metacyc///hmdb","3-AMINOBENZOIC ACID///99-05-8///m-Aminobenzoic acid///m-Carboxyaniline///3-Carboxyaniline///Benzoic acid, 3-amino-///Benzoic acid, m-amino-///Aniline-3-carboxylic acid///MABA///M-Amonibenzoate///m-Aminobenzoesaeure///3-AminobenzoicAcid///3-Aminobenzoesaeure///M-Amonibenzoic acid///meta-aminobenzoic acid///Aniline-3-carboxylate///3-Amino-Benzoic Acid///UNII-G2X3B3O37U///CHEMBL307782///CHEBI:42682///XFDUHJPVQKIXHO-UHFFFAOYSA-N///EINECS 202-724-4///MFCD00007795///NSC 15012///SBB028148///BRN 0471603///AI3-04707///GAB///SMR000059135///m-amino benzoic acid///3-amino benzoic acid///3-anilinecarboxylic acid///AC1L1OPY///WLN: ZR CVQ///Oprea1_172994///SCHEMBL27648///KSC201Q0P///MLS000069458///MLS001076476///127671_ALDRICH///AC1Q51F5///G2X3B3O37U///06920_FLUKA///HMDB01891///HMS2236H06///HMS3369J18///ZINC388179///ACMC-209794///NSC15012///STR00672",null,140109,"CHEBI:42682///CHEBI:30761","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42682///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30761","An aminobenzoic acid carrying an amino group at position 3.","C7H7NO2","HMDB01891","http://www.hmdb.ca/metabolites/HMDB01891",null,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14885",137.047678464,"3-AMINOBENZOIC ACID","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",0,1,0,7419,"http://pubchem.ncbi.nlm.nih.gov/compound/7419","chebi///wikidata///metacyc///hmdb","3-AMINOBENZOIC ACID///99-05-8///m-Aminobenzoic acid///m-Carboxyaniline///3-Carboxyaniline///Benzoic acid, 3-amino-///Benzoic acid, m-amino-///Aniline-3-carboxylic acid///MABA///M-Amonibenzoate///m-Aminobenzoesaeure///3-AminobenzoicAcid///3-Aminobenzoesaeure///M-Amonibenzoic acid///meta-aminobenzoic acid///Aniline-3-carboxylate///3-Amino-Benzoic Acid///UNII-G2X3B3O37U///CHEMBL307782///CHEBI:42682///XFDUHJPVQKIXHO-UHFFFAOYSA-N///EINECS 202-724-4///MFCD00007795///NSC 15012///SBB028148///BRN 0471603///AI3-04707///GAB///SMR000059135///m-amino benzoic acid///3-amino benzoic acid///3-anilinecarboxylic acid///AC1L1OPY///WLN: ZR CVQ///Oprea1_172994///SCHEMBL27648///KSC201Q0P///MLS000069458///MLS001076476///127671_ALDRICH///AC1Q51F5///G2X3B3O37U///06920_FLUKA///HMDB01891///HMS2236H06///HMS3369J18///ZINC388179///ACMC-209794///NSC15012///STR00672",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.2214547,12106801,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.35430908203125, 5350.68701171875), (52.720073699951172, 5262.306640625), (53.039440155029297, 9107.19921875), (54.350177764892578, 5025.998046875), (55.055099487304688, 12181.328125), (56.965797424316406, 271551.75), (65.039382934570312, 38775.6484375), (67.042526245117188, 105268.1015625), (67.055122375488281, 14123.1923828125), (70.065818786621094, 6368.30712890625), (78.034492492675781, 28336.234375), (79.05487060546875, 5865.57861328125), (80.050209045410156, 33247.0078125), (81.070632934570312, 6742.0107421875), (82.04248046875, 6601.03564453125), (82.065895080566406, 74986.96875), (91.054649353027344, 6808.47265625), (92.050193786621094, 7095.72900390625), (94.041969299316406, 25616.83203125), (95.037239074707031, 523877.65625), (95.049812316894531, 12954.353515625), (96.039894104003906, 8448.7666015625), (96.045204162597656, 14289.5966796875), (97.991973876953125, 6524.701171875), (106.02941131591797, 6319.06396484375), (107.04951477050781, 7528.37890625), (108.04544067382812, 9664.3203125), (109.06525421142578, 8392.5947265625), (110.06055450439453, 2965837.75), (111.04474639892578, 103951.5), (111.06377410888672, 120729.2734375), (120.04514312744141, 25194.041015625), (121.02854156494141, 77530.1953125), (122.03652191162109, 28844.556640625), (124.03945159912109, 32481.9296875), (137.04881286621094, 13320.4599609375), (137.06007385253906, 79908.96875), (137.09620666503906, 12314.9453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PWXJULSLLONQHY-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.408882245214,"PWXJULSLLONQHY-UHFFFAOYSA-N",97441,"CHEBI:52496","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52496",null,"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Phenylcarbamic acid","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",0,1,0,10392,"http://pubchem.ncbi.nlm.nih.gov/compound/10392","chebi","Phenylcarbamic acid///Carbanilic acid///Carbanilsaeure///Phenylcarbamidsaeure///n-carboxyaniline///N-Phenylformohydroxamic acid///N-Hydroxy-N-phenylformamide///CCRIS 5135///Formamide, N-hydroxy-N-phenyl-///501-82-6///FORMOHYDROXAMIC ACID, N-PHENYL-///BRN 2081248///phenyl-carbamic acid///Carbamic acid, phenyl-///Carbamic acid,N-phenyl-///AC1L1V3N///AC1Q5WW9///SCHEMBL7634///N-PHENYLCARBAMIC ACID///UNII-M19U56546G///CHEBI:52496///CTK4J2222///PWXJULSLLONQHY-UHFFFAOYSA-N///AR-1K6583///M19U56546G///LS-69721///OR256673///OR274355///0-15-00-00008 (Beilstein Handbook Reference)",null,97441,"CHEBI:52496","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52496",null,"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Phenylcarbamic acid","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",0,1,0,10392,"http://pubchem.ncbi.nlm.nih.gov/compound/10392","chebi","Phenylcarbamic acid///Carbanilic acid///Carbanilsaeure///Phenylcarbamidsaeure///n-carboxyaniline///N-Phenylformohydroxamic acid///N-Hydroxy-N-phenylformamide///CCRIS 5135///Formamide, N-hydroxy-N-phenyl-///501-82-6///FORMOHYDROXAMIC ACID, N-PHENYL-///BRN 2081248///phenyl-carbamic acid///Carbamic acid, phenyl-///Carbamic acid,N-phenyl-///AC1L1V3N///AC1Q5WW9///SCHEMBL7634///N-PHENYLCARBAMIC ACID///UNII-M19U56546G///CHEBI:52496///CTK4J2222///PWXJULSLLONQHY-UHFFFAOYSA-N///AR-1K6583///M19U56546G///LS-69721///OR256673///OR274355///0-15-00-00008 (Beilstein Handbook Reference)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.2214547,12106801,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.35430908203125, 5350.68701171875), (52.720073699951172, 5262.306640625), (53.039440155029297, 9107.19921875), (54.350177764892578, 5025.998046875), (55.055099487304688, 12181.328125), (56.965797424316406, 271551.75), (65.039382934570312, 38775.6484375), (67.042526245117188, 105268.1015625), (67.055122375488281, 14123.1923828125), (70.065818786621094, 6368.30712890625), (78.034492492675781, 28336.234375), (79.05487060546875, 5865.57861328125), (80.050209045410156, 33247.0078125), (81.070632934570312, 6742.0107421875), (82.04248046875, 6601.03564453125), (82.065895080566406, 74986.96875), (91.054649353027344, 6808.47265625), (92.050193786621094, 7095.72900390625), (94.041969299316406, 25616.83203125), (95.037239074707031, 523877.65625), (95.049812316894531, 12954.353515625), (96.039894104003906, 8448.7666015625), (96.045204162597656, 14289.5966796875), (97.991973876953125, 6524.701171875), (106.02941131591797, 6319.06396484375), (107.04951477050781, 7528.37890625), (108.04544067382812, 9664.3203125), (109.06525421142578, 8392.5947265625), (110.06055450439453, 2965837.75), (111.04474639892578, 103951.5), (111.06377410888672, 120729.2734375), (120.04514312744141, 25194.041015625), (121.02854156494141, 77530.1953125), (122.03652191162109, 28844.556640625), (124.03945159912109, 32481.9296875), (137.04881286621094, 13320.4599609375), (137.06007385253906, 79908.96875), (137.09620666503906, 12314.9453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BPSNETAIJADFTO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.34742416471,"BPSNETAIJADFTO-UHFFFAOYSA-N",11062,{"$nulls":3},"C7H7NO2","HMDB60722","http://www.hmdb.ca/metabolites/HMDB60722",null,"InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"2-(pyridin-2-yl)acetic acid","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",0,1,0,85318,"http://pubchem.ncbi.nlm.nih.gov/compound/85318","hmdb","2-(pyridin-2-yl)acetic acid///13115-43-0///2-Pyridineacetic acid///2-PYRIDYLACETIC ACID///BPSNETAIJADFTO-UHFFFAOYSA-N///2-pyridyl-acetic acid///pyridine-2-acetic acid///pyridin-2-ylacetic acid///(2-pyridyl)-acetic acid///pyridin-2-yl-acetic acid///2-Pyridinylacetic acid #///2-PYRIDYLACETICACID///pyridine-2-yl-acetic acid///(pyridin-2-yl)acetic acid///2-pyridin-2-ylacetic acid///AC1Q5VK9///2-(2-pyridinyl)acetic acid///SCHEMBL21298///AC1Q752C///2-(pyridin-2-yl)-acetic acid///CHEMBL1801660///UNII-13Z7401TV3///ZINC156530///AC1L3989///ANW-52566///AR-1E5287///AKOS000200429///13Z7401TV3///MCULE-6540788884///QC-1763///RP01106///TRA0035732///AJ-13833///AK-89545///BC653678///HE030327///HE274649///SC-20933///AB0039873///DB-050624///KB-175297///TX-016523///AM20050758///ST24027662///Y7391///A23992///W-205336///F1967-3208///2-(2-Pyridyl)acetic acid;Pyridine-2-acetic acid;2-Pyridylacetic acid",null,11062,{"$nulls":3},"C7H7NO2","HMDB60722","http://www.hmdb.ca/metabolites/HMDB60722",null,"InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"2-(pyridin-2-yl)acetic acid","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",0,1,0,85318,"http://pubchem.ncbi.nlm.nih.gov/compound/85318","hmdb","2-(pyridin-2-yl)acetic acid///13115-43-0///2-Pyridineacetic acid///2-PYRIDYLACETIC ACID///BPSNETAIJADFTO-UHFFFAOYSA-N///2-pyridyl-acetic acid///pyridine-2-acetic acid///pyridin-2-ylacetic acid///(2-pyridyl)-acetic acid///pyridin-2-yl-acetic acid///2-Pyridinylacetic acid #///2-PYRIDYLACETICACID///pyridine-2-yl-acetic acid///(pyridin-2-yl)acetic acid///2-pyridin-2-ylacetic acid///AC1Q5VK9///2-(2-pyridinyl)acetic acid///SCHEMBL21298///AC1Q752C///2-(pyridin-2-yl)-acetic acid///CHEMBL1801660///UNII-13Z7401TV3///ZINC156530///AC1L3989///ANW-52566///AR-1E5287///AKOS000200429///13Z7401TV3///MCULE-6540788884///QC-1763///RP01106///TRA0035732///AJ-13833///AK-89545///BC653678///HE030327///HE274649///SC-20933///AB0039873///DB-050624///KB-175297///TX-016523///AM20050758///ST24027662///Y7391///A23992///W-205336///F1967-3208///2-(2-Pyridyl)acetic acid;Pyridine-2-acetic acid;2-Pyridylacetic acid",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.2214547,12106801,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.35430908203125, 5350.68701171875), (52.720073699951172, 5262.306640625), (53.039440155029297, 9107.19921875), (54.350177764892578, 5025.998046875), (55.055099487304688, 12181.328125), (56.965797424316406, 271551.75), (65.039382934570312, 38775.6484375), (67.042526245117188, 105268.1015625), (67.055122375488281, 14123.1923828125), (70.065818786621094, 6368.30712890625), (78.034492492675781, 28336.234375), (79.05487060546875, 5865.57861328125), (80.050209045410156, 33247.0078125), (81.070632934570312, 6742.0107421875), (82.04248046875, 6601.03564453125), (82.065895080566406, 74986.96875), (91.054649353027344, 6808.47265625), (92.050193786621094, 7095.72900390625), (94.041969299316406, 25616.83203125), (95.037239074707031, 523877.65625), (95.049812316894531, 12954.353515625), (96.039894104003906, 8448.7666015625), (96.045204162597656, 14289.5966796875), (97.991973876953125, 6524.701171875), (106.02941131591797, 6319.06396484375), (107.04951477050781, 7528.37890625), (108.04544067382812, 9664.3203125), (109.06525421142578, 8392.5947265625), (110.06055450439453, 2965837.75), (111.04474639892578, 103951.5), (111.06377410888672, 120729.2734375), (120.04514312744141, 25194.041015625), (121.02854156494141, 77530.1953125), (122.03652191162109, 28844.556640625), (124.03945159912109, 32481.9296875), (137.04881286621094, 13320.4599609375), (137.06007385253906, 79908.96875), (137.09620666503906, 12314.9453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GFCNBJDXQMZOOC-AATRIKPKSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.471980616622,"GFCNBJDXQMZOOC-AATRIKPKSA-N",34429,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",{"$nulls":5},"SALICYLALDOXIME",137.047678464,"Salicylaldoxime","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H","GFCNBJDXQMZOOC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",0,1,0,5359280,"http://pubchem.ncbi.nlm.nih.gov/compound/5359280","wikidata///metacyc","Salicylaldoxime///Saldox///Salicylaldehydoxime///o-Hydroxybenzaldoxime///2-Hydroxybenzaldoxime///2-Hydroxybenzaldehyde oxime///Benzaldehyde, 2-hydroxy-, oxime///o-Hydroxybenzaldehyde oxime///Salicylaldehyde oxime///(2-Hydroxyphenylmethylene)azanol///NSC 5057///UNII-2QTV2A0T5Q///2QTV2A0T5Q///SALICYLALDEHYDE, OXIME///2-[(hydroxyimino)methyl]phenol///94-67-7///EINECS 202-353-8///BRN 1859881///AI3-10566///2-((hydroxyimino)methyl)phenol///ORIHZIZPTZTNCU-UHFFFAOYSA-N///ORIHZIZPTZTNCU-VMPITWQZSA-N///AC1NSDY3///84172_ALDRICH///SCHEMBL133728///SCHEMBL135614///ARONIS013932///SCHEMBL2596948///84172_FLUKA///(1Z)-2-hydroxybenzaldehyde oxime///MFCD00002120///SBB080181///2-[(1E)-(hydroxyimino)methyl]phenol///AKOS000119903///ZINC100199383///LS-144131///ST45050637///X6796///C-4384///1-08-00-00520 (Beilstein Handbook Reference)///T5666487///(6E)-6-[(hydroxyamino)methylidene]cyclohexa-2,4-dien-1-one",null,34429,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",{"$nulls":5},"SALICYLALDOXIME",137.047678464,"Salicylaldoxime","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H","GFCNBJDXQMZOOC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",0,1,0,5359280,"http://pubchem.ncbi.nlm.nih.gov/compound/5359280","wikidata///metacyc","Salicylaldoxime///Saldox///Salicylaldehydoxime///o-Hydroxybenzaldoxime///2-Hydroxybenzaldoxime///2-Hydroxybenzaldehyde oxime///Benzaldehyde, 2-hydroxy-, oxime///o-Hydroxybenzaldehyde oxime///Salicylaldehyde oxime///(2-Hydroxyphenylmethylene)azanol///NSC 5057///UNII-2QTV2A0T5Q///2QTV2A0T5Q///SALICYLALDEHYDE, OXIME///2-[(hydroxyimino)methyl]phenol///94-67-7///EINECS 202-353-8///BRN 1859881///AI3-10566///2-((hydroxyimino)methyl)phenol///ORIHZIZPTZTNCU-UHFFFAOYSA-N///ORIHZIZPTZTNCU-VMPITWQZSA-N///AC1NSDY3///84172_ALDRICH///SCHEMBL133728///SCHEMBL135614///ARONIS013932///SCHEMBL2596948///84172_FLUKA///(1Z)-2-hydroxybenzaldehyde oxime///MFCD00002120///SBB080181///2-[(1E)-(hydroxyimino)methyl]phenol///AKOS000119903///ZINC100199383///LS-144131///ST45050637///X6796///C-4384///1-08-00-00520 (Beilstein Handbook Reference)///T5666487///(6E)-6-[(hydroxyamino)methylidene]cyclohexa-2,4-dien-1-one",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.2214547,12106801,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.35430908203125, 5350.68701171875), (52.720073699951172, 5262.306640625), (53.039440155029297, 9107.19921875), (54.350177764892578, 5025.998046875), (55.055099487304688, 12181.328125), (56.965797424316406, 271551.75), (65.039382934570312, 38775.6484375), (67.042526245117188, 105268.1015625), (67.055122375488281, 14123.1923828125), (70.065818786621094, 6368.30712890625), (78.034492492675781, 28336.234375), (79.05487060546875, 5865.57861328125), (80.050209045410156, 33247.0078125), (81.070632934570312, 6742.0107421875), (82.04248046875, 6601.03564453125), (82.065895080566406, 74986.96875), (91.054649353027344, 6808.47265625), (92.050193786621094, 7095.72900390625), (94.041969299316406, 25616.83203125), (95.037239074707031, 523877.65625), (95.049812316894531, 12954.353515625), (96.039894104003906, 8448.7666015625), (96.045204162597656, 14289.5966796875), (97.991973876953125, 6524.701171875), (106.02941131591797, 6319.06396484375), (107.04951477050781, 7528.37890625), (108.04544067382812, 9664.3203125), (109.06525421142578, 8392.5947265625), (110.06055450439453, 2965837.75), (111.04474639892578, 103951.5), (111.06377410888672, 120729.2734375), (120.04514312744141, 25194.041015625), (121.02854156494141, 77530.1953125), (122.03652191162109, 28844.556640625), (124.03945159912109, 32481.9296875), (137.04881286621094, 13320.4599609375), (137.06007385253906, 79908.96875), (137.09620666503906, 12314.9453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BHLZAJPXLXRFAO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.759557873476,"BHLZAJPXLXRFAO-UHFFFAOYSA-N",9002,"CHEBI:20550","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:20550","A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen para- to the hydroxy group is substituted by an amino group.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"5-Aminosalicylaldehyde","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",0,1,0,9543212,"http://pubchem.ncbi.nlm.nih.gov/compound/9543212","chebi","5-Aminosalicylaldehyde///5-Amino-2-hydroxybenzaldehyde///Benzaldehyde, 5-amino-2-hydroxy-///5-AMINO SALICYLALDEHYDE///58186-71-3///2-Hydroxy-5-aminobenzaldehyde///SCHEMBL6380412///CHEBI:20550///CTK1F0323///BHLZAJPXLXRFAO-UHFFFAOYSA-N///SBB065213///ZINC38788649///AKOS006342430///MB01352///OR288998///BB 0262665///I01-7307",null,9002,"CHEBI:20550","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:20550","A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen para- to the hydroxy group is substituted by an amino group.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"5-Aminosalicylaldehyde","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",0,1,0,9543212,"http://pubchem.ncbi.nlm.nih.gov/compound/9543212","chebi","5-Aminosalicylaldehyde///5-Amino-2-hydroxybenzaldehyde///Benzaldehyde, 5-amino-2-hydroxy-///5-AMINO SALICYLALDEHYDE///58186-71-3///2-Hydroxy-5-aminobenzaldehyde///SCHEMBL6380412///CHEBI:20550///CTK1F0323///BHLZAJPXLXRFAO-UHFFFAOYSA-N///SBB065213///ZINC38788649///AKOS006342430///MB01352///OR288998///BB 0262665///I01-7307",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.2214547,12106801,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.35430908203125, 5350.68701171875), (52.720073699951172, 5262.306640625), (53.039440155029297, 9107.19921875), (54.350177764892578, 5025.998046875), (55.055099487304688, 12181.328125), (56.965797424316406, 271551.75), (65.039382934570312, 38775.6484375), (67.042526245117188, 105268.1015625), (67.055122375488281, 14123.1923828125), (70.065818786621094, 6368.30712890625), (78.034492492675781, 28336.234375), (79.05487060546875, 5865.57861328125), (80.050209045410156, 33247.0078125), (81.070632934570312, 6742.0107421875), (82.04248046875, 6601.03564453125), (82.065895080566406, 74986.96875), (91.054649353027344, 6808.47265625), (92.050193786621094, 7095.72900390625), (94.041969299316406, 25616.83203125), (95.037239074707031, 523877.65625), (95.049812316894531, 12954.353515625), (96.039894104003906, 8448.7666015625), (96.045204162597656, 14289.5966796875), (97.991973876953125, 6524.701171875), (106.02941131591797, 6319.06396484375), (107.04951477050781, 7528.37890625), (108.04544067382812, 9664.3203125), (109.06525421142578, 8392.5947265625), (110.06055450439453, 2965837.75), (111.04474639892578, 103951.5), (111.06377410888672, 120729.2734375), (120.04514312744141, 25194.041015625), (121.02854156494141, 77530.1953125), (122.03652191162109, 28844.556640625), (124.03945159912109, 32481.9296875), (137.04881286621094, 13320.4599609375), (137.06007385253906, 79908.96875), (137.09620666503906, 12314.9453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HWMYXZFRJDEBKC-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.269973977743,"HWMYXZFRJDEBKC-UHFFFAOYSA-N",45313,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",{"$nulls":5},"CPD-9149",137.047678464,"5-Methylpicolinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",0,1,0,199575,"http://pubchem.ncbi.nlm.nih.gov/compound/199575","metacyc","5-Methylpicolinic acid///5-Methylpyridine-2-carboxylic acid///4434-13-3///5-Methyl-2-pyridinecarboxylic acid///Picolinic acid, 5-methyl-///5-Methylpyridine-2-carboxylicacid///SBB052876///2-Pyridinecarboxylic acid, 5-methyl-///BRN 0112043///5-methylpicolic acid///PubChem22648///ACMC-1AO0V///AC1L57NP///5-METHYLPICOLINICACID///SCHEMBL82620///CTK1D5971///HWMYXZFRJDEBKC-UHFFFAOYSA-N///ACT03808///ZINC2383150///5-methyl-pyridine-2-carboxylic acid///2-Pyridinecarboxylicacid, 5-methyl-///ANW-30092///MFCD01704358///AKOS012258416///AB09798///CG-0700///CM-1305///CS10458///MCULE-3552865301///RP01111///AC-14309///AJ-34942///AK-27814///BC207540///BR-27814///HE030322///KB-43823///SC-28824///SY013189///AB0003725///DB-013296///LS-109683///ST2412107///TR-017071///4CH-006680///AM20070237///FT-0647493///W6322///2-Pyridinecarboxylic acid, 5-methyl- (9CI)///M67425///S-3995///5-22-02-00333 (Beilstein Handbook Reference)///I02-0937",null,45313,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",{"$nulls":5},"CPD-9149",137.047678464,"5-Methylpicolinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",0,1,0,199575,"http://pubchem.ncbi.nlm.nih.gov/compound/199575","metacyc","5-Methylpicolinic acid///5-Methylpyridine-2-carboxylic acid///4434-13-3///5-Methyl-2-pyridinecarboxylic acid///Picolinic acid, 5-methyl-///5-Methylpyridine-2-carboxylicacid///SBB052876///2-Pyridinecarboxylic acid, 5-methyl-///BRN 0112043///5-methylpicolic acid///PubChem22648///ACMC-1AO0V///AC1L57NP///5-METHYLPICOLINICACID///SCHEMBL82620///CTK1D5971///HWMYXZFRJDEBKC-UHFFFAOYSA-N///ACT03808///ZINC2383150///5-methyl-pyridine-2-carboxylic acid///2-Pyridinecarboxylicacid, 5-methyl-///ANW-30092///MFCD01704358///AKOS012258416///AB09798///CG-0700///CM-1305///CS10458///MCULE-3552865301///RP01111///AC-14309///AJ-34942///AK-27814///BC207540///BR-27814///HE030322///KB-43823///SC-28824///SY013189///AB0003725///DB-013296///LS-109683///ST2412107///TR-017071///4CH-006680///AM20070237///FT-0647493///W6322///2-Pyridinecarboxylic acid, 5-methyl- (9CI)///M67425///S-3995///5-22-02-00333 (Beilstein Handbook Reference)///I02-0937",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.2214547,12106801,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.35430908203125, 5350.68701171875), (52.720073699951172, 5262.306640625), (53.039440155029297, 9107.19921875), (54.350177764892578, 5025.998046875), (55.055099487304688, 12181.328125), (56.965797424316406, 271551.75), (65.039382934570312, 38775.6484375), (67.042526245117188, 105268.1015625), (67.055122375488281, 14123.1923828125), (70.065818786621094, 6368.30712890625), (78.034492492675781, 28336.234375), (79.05487060546875, 5865.57861328125), (80.050209045410156, 33247.0078125), (81.070632934570312, 6742.0107421875), (82.04248046875, 6601.03564453125), (82.065895080566406, 74986.96875), (91.054649353027344, 6808.47265625), (92.050193786621094, 7095.72900390625), (94.041969299316406, 25616.83203125), (95.037239074707031, 523877.65625), (95.049812316894531, 12954.353515625), (96.039894104003906, 8448.7666015625), (96.045204162597656, 14289.5966796875), (97.991973876953125, 6524.701171875), (106.02941131591797, 6319.06396484375), (107.04951477050781, 7528.37890625), (108.04544067382812, 9664.3203125), (109.06525421142578, 8392.5947265625), (110.06055450439453, 2965837.75), (111.04474639892578, 103951.5), (111.06377410888672, 120729.2734375), (120.04514312744141, 25194.041015625), (121.02854156494141, 77530.1953125), (122.03652191162109, 28844.556640625), (124.03945159912109, 32481.9296875), (137.04881286621094, 13320.4599609375), (137.06007385253906, 79908.96875), (137.09620666503906, 12314.9453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QXSAKPUBHTZHKW-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.523868707898,"QXSAKPUBHTZHKW-UHFFFAOYSA-N",104153,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",{"$nulls":5},"CPD-17684",137.047678464,"4-Hydroxybenzamide","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",0,1,0,65052,"http://pubchem.ncbi.nlm.nih.gov/compound/65052","metacyc","4-Hydroxybenzamide///619-57-8///p-Hydroxybenzamide///Benzamide, 4-hydroxy-///4-Hydroxy-benzamide///CHEMBL123617///QXSAKPUBHTZHKW-UHFFFAOYSA-N///4-hydroxy benzamide///SBB058350///4-Hydroxybenzamide (p-Hydroxybenzamide)///41911-58-4///1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-HYDROXYPHENYL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE///4-oxidanylbenzamide///ZINC00157088///ACMC-1APVC///para-hydroxybenzoic amide///p-Hydroxyphenyl acetamide///AC1Q4ZDX///para-hydroxy benzoic amide///AC1L22HG///UNII-9OU5YD093J///Oprea1_692786///SCHEMBL162830///270253_ALDRICH///9OU5YD093J///SCHEMBL10792133///CTK2F7050///ZINC157088///EINECS 210-602-7///4-HYDROXY-BENZOIC ACID,AMIDE///ANW-34012///BDBM50106201///MFCD00007997///NSC524134///AKOS000121433///MCULE-2259075244///NSC 524134///NSC-524134///AJ-14878///AK-64212///AK151255///AN-46664///BC219028///KB-86414///OR000776///OR269360///ZB006549///AB1004383///AI3-15540///DB-054032",null,104153,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",{"$nulls":5},"CPD-17684",137.047678464,"4-Hydroxybenzamide","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",0,1,0,65052,"http://pubchem.ncbi.nlm.nih.gov/compound/65052","metacyc","4-Hydroxybenzamide///619-57-8///p-Hydroxybenzamide///Benzamide, 4-hydroxy-///4-Hydroxy-benzamide///CHEMBL123617///QXSAKPUBHTZHKW-UHFFFAOYSA-N///4-hydroxy benzamide///SBB058350///4-Hydroxybenzamide (p-Hydroxybenzamide)///41911-58-4///1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-HYDROXYPHENYL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE///4-oxidanylbenzamide///ZINC00157088///ACMC-1APVC///para-hydroxybenzoic amide///p-Hydroxyphenyl acetamide///AC1Q4ZDX///para-hydroxy benzoic amide///AC1L22HG///UNII-9OU5YD093J///Oprea1_692786///SCHEMBL162830///270253_ALDRICH///9OU5YD093J///SCHEMBL10792133///CTK2F7050///ZINC157088///EINECS 210-602-7///4-HYDROXY-BENZOIC ACID,AMIDE///ANW-34012///BDBM50106201///MFCD00007997///NSC524134///AKOS000121433///MCULE-2259075244///NSC 524134///NSC-524134///AJ-14878///AK-64212///AK151255///AN-46664///BC219028///KB-86414///OR000776///OR269360///ZB006549///AB1004383///AI3-15540///DB-054032",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.2214547,12106801,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.35430908203125, 5350.68701171875), (52.720073699951172, 5262.306640625), (53.039440155029297, 9107.19921875), (54.350177764892578, 5025.998046875), (55.055099487304688, 12181.328125), (56.965797424316406, 271551.75), (65.039382934570312, 38775.6484375), (67.042526245117188, 105268.1015625), (67.055122375488281, 14123.1923828125), (70.065818786621094, 6368.30712890625), (78.034492492675781, 28336.234375), (79.05487060546875, 5865.57861328125), (80.050209045410156, 33247.0078125), (81.070632934570312, 6742.0107421875), (82.04248046875, 6601.03564453125), (82.065895080566406, 74986.96875), (91.054649353027344, 6808.47265625), (92.050193786621094, 7095.72900390625), (94.041969299316406, 25616.83203125), (95.037239074707031, 523877.65625), (95.049812316894531, 12954.353515625), (96.039894104003906, 8448.7666015625), (96.045204162597656, 14289.5966796875), (97.991973876953125, 6524.701171875), (106.02941131591797, 6319.06396484375), (107.04951477050781, 7528.37890625), (108.04544067382812, 9664.3203125), (109.06525421142578, 8392.5947265625), (110.06055450439453, 2965837.75), (111.04474639892578, 103951.5), (111.06377410888672, 120729.2734375), (120.04514312744141, 25194.041015625), (121.02854156494141, 77530.1953125), (122.03652191162109, 28844.556640625), (124.03945159912109, 32481.9296875), (137.04881286621094, 13320.4599609375), (137.06007385253906, 79908.96875), (137.09620666503906, 12314.9453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LMGGPKYAWHDOLR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.756859126336,"LMGGPKYAWHDOLR-UHFFFAOYSA-N",68885,"CHEBI:78237","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78237","A hydroxybenzaldehyde that is 4-hydroxybenzaldehyde bearing an additional amino substituent at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N",{"$nulls":5},"CPD-7367",137.047678464,"3-amino-4-hydroxybenzaldehyde","InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N",0,1,0,11521082,"http://pubchem.ncbi.nlm.nih.gov/compound/11521082","chebi///metacyc","3-amino-4-hydroxybenzaldehyde///163036-58-6///SCHEMBL79952///CHEBI:78237///ZINC36225078///AKOS006339713///MB13575///AK342729///OR038409",null,68885,"CHEBI:78237","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78237","A hydroxybenzaldehyde that is 4-hydroxybenzaldehyde bearing an additional amino substituent at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N",{"$nulls":5},"CPD-7367",137.047678464,"3-amino-4-hydroxybenzaldehyde","InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N",0,1,0,11521082,"http://pubchem.ncbi.nlm.nih.gov/compound/11521082","chebi///metacyc","3-amino-4-hydroxybenzaldehyde///163036-58-6///SCHEMBL79952///CHEBI:78237///ZINC36225078///AKOS006339713///MB13575///AK342729///OR038409",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.2214547,12106801,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.35430908203125, 5350.68701171875), (52.720073699951172, 5262.306640625), (53.039440155029297, 9107.19921875), (54.350177764892578, 5025.998046875), (55.055099487304688, 12181.328125), (56.965797424316406, 271551.75), (65.039382934570312, 38775.6484375), (67.042526245117188, 105268.1015625), (67.055122375488281, 14123.1923828125), (70.065818786621094, 6368.30712890625), (78.034492492675781, 28336.234375), (79.05487060546875, 5865.57861328125), (80.050209045410156, 33247.0078125), (81.070632934570312, 6742.0107421875), (82.04248046875, 6601.03564453125), (82.065895080566406, 74986.96875), (91.054649353027344, 6808.47265625), (92.050193786621094, 7095.72900390625), (94.041969299316406, 25616.83203125), (95.037239074707031, 523877.65625), (95.049812316894531, 12954.353515625), (96.039894104003906, 8448.7666015625), (96.045204162597656, 14289.5966796875), (97.991973876953125, 6524.701171875), (106.02941131591797, 6319.06396484375), (107.04951477050781, 7528.37890625), (108.04544067382812, 9664.3203125), (109.06525421142578, 8392.5947265625), (110.06055450439453, 2965837.75), (111.04474639892578, 103951.5), (111.06377410888672, 120729.2734375), (120.04514312744141, 25194.041015625), (121.02854156494141, 77530.1953125), (122.03652191162109, 28844.556640625), (124.03945159912109, 32481.9296875), (137.04881286621094, 13320.4599609375), (137.06007385253906, 79908.96875), (137.09620666503906, 12314.9453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GDACOBAFWPGBOL-OWOJBTEDSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.274913476505,"GDACOBAFWPGBOL-OWOJBTEDSA-N",171162,null,null,"No description","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+","GDACOBAFWPGBOL-OWOJBTEDSA-N",{"$nulls":6},137.047678464,"Untitled","InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)","GDACOBAFWPGBOL-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+","GDACOBAFWPGBOL-OWOJBTEDSA-N",0,0,0,{"$nulls":5},171162,null,null,"No description","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+","GDACOBAFWPGBOL-OWOJBTEDSA-N",{"$nulls":6},137.047678464,"Untitled","InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)","GDACOBAFWPGBOL-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+","GDACOBAFWPGBOL-OWOJBTEDSA-N",0,0,0,{"$nulls":5},704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.2214547,12106801,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.35430908203125, 5350.68701171875), (52.720073699951172, 5262.306640625), (53.039440155029297, 9107.19921875), (54.350177764892578, 5025.998046875), (55.055099487304688, 12181.328125), (56.965797424316406, 271551.75), (65.039382934570312, 38775.6484375), (67.042526245117188, 105268.1015625), (67.055122375488281, 14123.1923828125), (70.065818786621094, 6368.30712890625), (78.034492492675781, 28336.234375), (79.05487060546875, 5865.57861328125), (80.050209045410156, 33247.0078125), (81.070632934570312, 6742.0107421875), (82.04248046875, 6601.03564453125), (82.065895080566406, 74986.96875), (91.054649353027344, 6808.47265625), (92.050193786621094, 7095.72900390625), (94.041969299316406, 25616.83203125), (95.037239074707031, 523877.65625), (95.049812316894531, 12954.353515625), (96.039894104003906, 8448.7666015625), (96.045204162597656, 14289.5966796875), (97.991973876953125, 6524.701171875), (106.02941131591797, 6319.06396484375), (107.04951477050781, 7528.37890625), (108.04544067382812, 9664.3203125), (109.06525421142578, 8392.5947265625), (110.06055450439453, 2965837.75), (111.04474639892578, 103951.5), (111.06377410888672, 120729.2734375), (120.04514312744141, 25194.041015625), (121.02854156494141, 77530.1953125), (122.03652191162109, 28844.556640625), (124.03945159912109, 32481.9296875), (137.04881286621094, 13320.4599609375), (137.06007385253906, 79908.96875), (137.09620666503906, 12314.9453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QZYHIOPPLUPUJF-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.621110200435,"QZYHIOPPLUPUJF-UHFFFAOYSA-N",104829,"CHEBI:39931","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39931","A mononitrotoluene carrying a nitro group at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",null,"C19486","http://www.genome.jp/dbget-bin/www_bget?C19486",null,null,"3-NITROTOLUENE",137.047678464,"3-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",0,1,0,7422,"http://pubchem.ncbi.nlm.nih.gov/compound/7422","chebi///metacyc","3-Nitrotoluene///1-Methyl-3-nitrobenzene///m-Nitrotoluene///99-08-1///3-Nitrotoluol///Benzene, 1-methyl-3-nitro-///Toluene, m-nitro-///m-Methylnitrobenzene///3-Methylnitrobenzene///m-Nitrotoluol///meta-Nitrotoluol///1-methyl-3-nitro-benzene///Nitrotoluene, m-///Nitrotoluene, m-isomer///CCRIS 2312///CHEMBL114059///CHEBI:39931///HSDB 2937///QZYHIOPPLUPUJF-UHFFFAOYSA-N///NSC 9578///EINECS 202-728-6///DSSTox_CID_1831///DSSTox_RID_76354///DSSTox_GSID_21831///CAS-99-08-1///3NT///m-nitro toluene///AC1Q5ATZ///3-Methyl-1-nitrobenzene///AC1L1OQ7///NSC 9578 (Related)///WLN: WNR C1///SCHEMBL92055///N27314_ALDRICH///MLS001055494///UNII-29A9W826KQ///442394_SUPELCO///45986_RIEDEL///m-Nitrotoluene, liquid or solid///SCHEMBL10731554///45986_FLUKA///74070_FLUKA///CTK3J2824///NSC9578///29A9W826KQ///HMS3039H14///LTBB002341///ACMC-209796///NSC-9578///ZINC1700066",null,104829,"CHEBI:39931","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39931","A mononitrotoluene carrying a nitro group at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",null,"C19486","http://www.genome.jp/dbget-bin/www_bget?C19486",null,null,"3-NITROTOLUENE",137.047678464,"3-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",0,1,0,7422,"http://pubchem.ncbi.nlm.nih.gov/compound/7422","chebi///metacyc","3-Nitrotoluene///1-Methyl-3-nitrobenzene///m-Nitrotoluene///99-08-1///3-Nitrotoluol///Benzene, 1-methyl-3-nitro-///Toluene, m-nitro-///m-Methylnitrobenzene///3-Methylnitrobenzene///m-Nitrotoluol///meta-Nitrotoluol///1-methyl-3-nitro-benzene///Nitrotoluene, m-///Nitrotoluene, m-isomer///CCRIS 2312///CHEMBL114059///CHEBI:39931///HSDB 2937///QZYHIOPPLUPUJF-UHFFFAOYSA-N///NSC 9578///EINECS 202-728-6///DSSTox_CID_1831///DSSTox_RID_76354///DSSTox_GSID_21831///CAS-99-08-1///3NT///m-nitro toluene///AC1Q5ATZ///3-Methyl-1-nitrobenzene///AC1L1OQ7///NSC 9578 (Related)///WLN: WNR C1///SCHEMBL92055///N27314_ALDRICH///MLS001055494///UNII-29A9W826KQ///442394_SUPELCO///45986_RIEDEL///m-Nitrotoluene, liquid or solid///SCHEMBL10731554///45986_FLUKA///74070_FLUKA///CTK3J2824///NSC9578///29A9W826KQ///HMS3039H14///LTBB002341///ACMC-209796///NSC-9578///ZINC1700066",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.2214547,12106801,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.35430908203125, 5350.68701171875), (52.720073699951172, 5262.306640625), (53.039440155029297, 9107.19921875), (54.350177764892578, 5025.998046875), (55.055099487304688, 12181.328125), (56.965797424316406, 271551.75), (65.039382934570312, 38775.6484375), (67.042526245117188, 105268.1015625), (67.055122375488281, 14123.1923828125), (70.065818786621094, 6368.30712890625), (78.034492492675781, 28336.234375), (79.05487060546875, 5865.57861328125), (80.050209045410156, 33247.0078125), (81.070632934570312, 6742.0107421875), (82.04248046875, 6601.03564453125), (82.065895080566406, 74986.96875), (91.054649353027344, 6808.47265625), (92.050193786621094, 7095.72900390625), (94.041969299316406, 25616.83203125), (95.037239074707031, 523877.65625), (95.049812316894531, 12954.353515625), (96.039894104003906, 8448.7666015625), (96.045204162597656, 14289.5966796875), (97.991973876953125, 6524.701171875), (106.02941131591797, 6319.06396484375), (107.04951477050781, 7528.37890625), (108.04544067382812, 9664.3203125), (109.06525421142578, 8392.5947265625), (110.06055450439453, 2965837.75), (111.04474639892578, 103951.5), (111.06377410888672, 120729.2734375), (120.04514312744141, 25194.041015625), (121.02854156494141, 77530.1953125), (122.03652191162109, 28844.556640625), (124.03945159912109, 32481.9296875), (137.04881286621094, 13320.4599609375), (137.06007385253906, 79908.96875), (137.09620666503906, 12314.9453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ALYNCZNDIQEVRV-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.347138847338,"ALYNCZNDIQEVRV-UHFFFAOYSA-N",3558,"CHEBI:30753///CHEBI:17836","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30753///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17836","An  aromatic amino-acid anion that is the conjugate base of 4-aminobenzoic acid.///An aminobenzoic acid in which the amino group is para to the carboxy group.","C7H7NO2","HMDB01392","http://www.hmdb.ca/metabolites/HMDB01392",null,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",null,"C00568","http://www.genome.jp/dbget-bin/www_bget?C00568",null,null,"P-AMINO-BENZOATE",137.047678464,"4-aminobenzoic acid","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",0,1,0,978,"http://pubchem.ncbi.nlm.nih.gov/compound/978","chebi///msmls///wikidata///metacyc///hmdb","4-aminobenzoic acid///p-aminobenzoic acid///150-13-0///PABA///para-aminobenzoic acid///Vitamin BX///Hachemina///Paraminol///Sunbrella///p-Carboxyaniline///4-Carboxyaniline///Pabacyd///Pabafilm///Pabamine///Paranate///Amben///p-Carboxyphenylamine///Potaba///Romavit///Bacterial vitamin H1///Vitamin H'///Anticanitic vitamin///Benzoic acid, 4-amino-///1-Amino-4-carboxybenzene///Chromotrichia factor///RVPaba Lipstick///Papacidum///Rvpaba///Trichochromogenic factor///Anti-chromotrichia factor///Pabagel///Pabanol///Acidum paraminobenzoicum///Benzoic acid, p-amino-///ABEE///Kyselina p-aminobenzoova///para-aminobenzoate///Anticantic vitamin///Vitamin H1///p-Aminobenzoesaeure///4-Aminobenzoesaeure///4-Carboxyphenylamine///p-amino-Benzoic acid///Acido p-aminobenzoico///PAB///4-AMINO-BENZOIC ACID///gamma-Aminobenzoic acid///benzoic acid, 4-amino///Caswell No. 033B///Actipol///Aniline-4-carboxylic acid///gamma-Aminobenzoate///Trochromogenic factor///4-Amino benzoic acid///Acido p-aminobenzoico [Italian]///Aniline-4-carboxylate///CHEBI:30753///Kyselina p-aminobenzoova [Czech]///Antichromotrichia factor///P-AMINO-BENZOATE///UNII-TL2TJE8QTX///Aminobenzoic acid (USP)///.gamma.-Aminobenzoic acid///CHEMBL542///EPA Pesticide Chemical Code 233300///BRN 0471605///AI3-02436///AMINOBENZOIC ACID, PARA///CCRIS 6209///HSDB 6840///Vitamin-?Bx///ALYNCZNDIQEVRV-UHFFFAOYSA-N///NSC 7627///Vitamin-?H1///EINECS 205-753-0///SBB058665///NCGC00091051-01///Aminobenzoic acid [USP]///DSSTox_CID_4466///DSSTox_RID_77411///DSSTox_GSID_24466///C7H6KNO2///CAS-150-13-0///SMR000471833///p-carboxy aniline///4-aminobenzoicacid///Aminobenzoate Acid///4-aminobenzoic-acid///p-amino benzoic acid///PubChem13422///Spectrum_000036///RVPaba lipstick (TN)///TL2TJE8QTX///AC1L1AGH///Spectrum2_000123///Spectrum3_000294///Spectrum4_000142///Spectrum5_000778///ACMC-209d3t///bmse000066///bmse000887///bmse000916///Epitope ID:115017///AMINOBENZOIC-4 ACID///AC1Q51TY///SCHEMBL8249///H-4-ABZ-OH///Oprea1_221096///BSPBio_001828///KBioGR_000584///KBioSS_000396///ZINC920///KSC176C0R///MLS001066325///MLS001335919///MLS001335920///A9878_SIGMA///BIDD:ER0375///DivK1c_000783///SPBio_000166///PARA AMINO BENZOIC ACID///100536_ALDRICH///429767_ALDRICH///442401_SUPELCO///RARECHEM AL BO 0238///component of Presun (Salt/Mix)///SCHEMBL13232108///06940_FLUKA///CTK0H6108///HMDB01392///KBio1_000783///KBio2_000396///KBio2_002964///KBio2_005532///KBio3_001328///PABA; Vitamin Bx; Vitamin H1///NSC7627///NINDS_000783///OTAVA-BB 1509951///150-13-0 4-aminobenzoic acid///HMS2269E10///LABOTEST-BB LTBB000459///WT266///ACN-S002281///ACT09225///HY-B1008///NSC-7627///Tox21_111069///Tox21_201702///Tox21_300087///ANW-21255///BDBM50145829///LABOTEST-BB LT03328355///LS-873///MFCD00007894///STK397441///AKOS000118983///Tox21_111069_1///AM86626///AN-8338///AS00762///CS-4505///DB02362///MCULE-3535374816///RP20337///RP20341///TRA0043379///IDI1_000783///NCGC00091051-02///NCGC00091051-03///NCGC00091051-04///NCGC00253923-01///NCGC00259251-01///4CN-1246///AC-11504///AJ-07938///AK-41178///BC227499///KB-36496///NCI60_041683///OR033996///OR343012///AB1002526///DB-028695///Sodium Aminobenzoate (4-Aminobenzoic Acid)///ST2411106///TL8001088///TR-032893///A0269///FT-0617557///ST50632536///3297-EP2308861A1///3297-EP2308868A1///3297-EP2311809A1///6761-EP1441224A2///6761-EP2295402A2///C00568///D02456///Q-9193///48316-EP2281563A1///48316-EP2308874A1///48316-EP2311494A1///3B4-0133///I01-2046///Q-200432///T6060463///F2191-0259///4A5E7DD8-8A22-4642-86BF-05B778C0C78E///InChI=1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10///8014-65-1",null,3558,"CHEBI:30753///CHEBI:17836","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30753///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17836","An  aromatic amino-acid anion that is the conjugate base of 4-aminobenzoic acid.///An aminobenzoic acid in which the amino group is para to the carboxy group.","C7H7NO2","HMDB01392","http://www.hmdb.ca/metabolites/HMDB01392",null,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",null,"C00568","http://www.genome.jp/dbget-bin/www_bget?C00568",null,null,"P-AMINO-BENZOATE",137.047678464,"4-aminobenzoic acid","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",0,1,0,978,"http://pubchem.ncbi.nlm.nih.gov/compound/978","chebi///msmls///wikidata///metacyc///hmdb","4-aminobenzoic acid///p-aminobenzoic acid///150-13-0///PABA///para-aminobenzoic acid///Vitamin BX///Hachemina///Paraminol///Sunbrella///p-Carboxyaniline///4-Carboxyaniline///Pabacyd///Pabafilm///Pabamine///Paranate///Amben///p-Carboxyphenylamine///Potaba///Romavit///Bacterial vitamin H1///Vitamin H'///Anticanitic vitamin///Benzoic acid, 4-amino-///1-Amino-4-carboxybenzene///Chromotrichia factor///RVPaba Lipstick///Papacidum///Rvpaba///Trichochromogenic factor///Anti-chromotrichia factor///Pabagel///Pabanol///Acidum paraminobenzoicum///Benzoic acid, p-amino-///ABEE///Kyselina p-aminobenzoova///para-aminobenzoate///Anticantic vitamin///Vitamin H1///p-Aminobenzoesaeure///4-Aminobenzoesaeure///4-Carboxyphenylamine///p-amino-Benzoic acid///Acido p-aminobenzoico///PAB///4-AMINO-BENZOIC ACID///gamma-Aminobenzoic acid///benzoic acid, 4-amino///Caswell No. 033B///Actipol///Aniline-4-carboxylic acid///gamma-Aminobenzoate///Trochromogenic factor///4-Amino benzoic acid///Acido p-aminobenzoico [Italian]///Aniline-4-carboxylate///CHEBI:30753///Kyselina p-aminobenzoova [Czech]///Antichromotrichia factor///P-AMINO-BENZOATE///UNII-TL2TJE8QTX///Aminobenzoic acid (USP)///.gamma.-Aminobenzoic acid///CHEMBL542///EPA Pesticide Chemical Code 233300///BRN 0471605///AI3-02436///AMINOBENZOIC ACID, PARA///CCRIS 6209///HSDB 6840///Vitamin-?Bx///ALYNCZNDIQEVRV-UHFFFAOYSA-N///NSC 7627///Vitamin-?H1///EINECS 205-753-0///SBB058665///NCGC00091051-01///Aminobenzoic acid [USP]///DSSTox_CID_4466///DSSTox_RID_77411///DSSTox_GSID_24466///C7H6KNO2///CAS-150-13-0///SMR000471833///p-carboxy aniline///4-aminobenzoicacid///Aminobenzoate Acid///4-aminobenzoic-acid///p-amino benzoic acid///PubChem13422///Spectrum_000036///RVPaba lipstick (TN)///TL2TJE8QTX///AC1L1AGH///Spectrum2_000123///Spectrum3_000294///Spectrum4_000142///Spectrum5_000778///ACMC-209d3t///bmse000066///bmse000887///bmse000916///Epitope ID:115017///AMINOBENZOIC-4 ACID///AC1Q51TY///SCHEMBL8249///H-4-ABZ-OH///Oprea1_221096///BSPBio_001828///KBioGR_000584///KBioSS_000396///ZINC920///KSC176C0R///MLS001066325///MLS001335919///MLS001335920///A9878_SIGMA///BIDD:ER0375///DivK1c_000783///SPBio_000166///PARA AMINO BENZOIC ACID///100536_ALDRICH///429767_ALDRICH///442401_SUPELCO///RARECHEM AL BO 0238///component of Presun (Salt/Mix)///SCHEMBL13232108///06940_FLUKA///CTK0H6108///HMDB01392///KBio1_000783///KBio2_000396///KBio2_002964///KBio2_005532///KBio3_001328///PABA; Vitamin Bx; Vitamin H1///NSC7627///NINDS_000783///OTAVA-BB 1509951///150-13-0 4-aminobenzoic acid///HMS2269E10///LABOTEST-BB LTBB000459///WT266///ACN-S002281///ACT09225///HY-B1008///NSC-7627///Tox21_111069///Tox21_201702///Tox21_300087///ANW-21255///BDBM50145829///LABOTEST-BB LT03328355///LS-873///MFCD00007894///STK397441///AKOS000118983///Tox21_111069_1///AM86626///AN-8338///AS00762///CS-4505///DB02362///MCULE-3535374816///RP20337///RP20341///TRA0043379///IDI1_000783///NCGC00091051-02///NCGC00091051-03///NCGC00091051-04///NCGC00253923-01///NCGC00259251-01///4CN-1246///AC-11504///AJ-07938///AK-41178///BC227499///KB-36496///NCI60_041683///OR033996///OR343012///AB1002526///DB-028695///Sodium Aminobenzoate (4-Aminobenzoic Acid)///ST2411106///TL8001088///TR-032893///A0269///FT-0617557///ST50632536///3297-EP2308861A1///3297-EP2308868A1///3297-EP2311809A1///6761-EP1441224A2///6761-EP2295402A2///C00568///D02456///Q-9193///48316-EP2281563A1///48316-EP2308874A1///48316-EP2311494A1///3B4-0133///I01-2046///Q-200432///T6060463///F2191-0259///4A5E7DD8-8A22-4642-86BF-05B778C0C78E///InChI=1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10///8014-65-1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.2214547,12106801,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.35430908203125, 5350.68701171875), (52.720073699951172, 5262.306640625), (53.039440155029297, 9107.19921875), (54.350177764892578, 5025.998046875), (55.055099487304688, 12181.328125), (56.965797424316406, 271551.75), (65.039382934570312, 38775.6484375), (67.042526245117188, 105268.1015625), (67.055122375488281, 14123.1923828125), (70.065818786621094, 6368.30712890625), (78.034492492675781, 28336.234375), (79.05487060546875, 5865.57861328125), (80.050209045410156, 33247.0078125), (81.070632934570312, 6742.0107421875), (82.04248046875, 6601.03564453125), (82.065895080566406, 74986.96875), (91.054649353027344, 6808.47265625), (92.050193786621094, 7095.72900390625), (94.041969299316406, 25616.83203125), (95.037239074707031, 523877.65625), (95.049812316894531, 12954.353515625), (96.039894104003906, 8448.7666015625), (96.045204162597656, 14289.5966796875), (97.991973876953125, 6524.701171875), (106.02941131591797, 6319.06396484375), (107.04951477050781, 7528.37890625), (108.04544067382812, 9664.3203125), (109.06525421142578, 8392.5947265625), (110.06055450439453, 2965837.75), (111.04474639892578, 103951.5), (111.06377410888672, 120729.2734375), (120.04514312744141, 25194.041015625), (121.02854156494141, 77530.1953125), (122.03652191162109, 28844.556640625), (124.03945159912109, 32481.9296875), (137.04881286621094, 13320.4599609375), (137.06007385253906, 79908.96875), (137.09620666503906, 12314.9453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WGNUNYPERJMVRM-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.3490942248,"WGNUNYPERJMVRM-UHFFFAOYSA-N",133793,"CHEBI:86390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86390","A monocarboxylic acid that is acetic acid substituted by a (pyridin-3-yl) group. It is a metabolite of nicotine and other tobacco alkaloids.","C7H7NO2","HMDB01538","http://www.hmdb.ca/metabolites/HMDB01538",null,"InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",{"$nulls":5},"3-PYRIDYLACETIC-ACID",137.047678464,"3-pyridineacetic acid","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",0,1,0,108,"http://pubchem.ncbi.nlm.nih.gov/compound/108","chebi///metacyc///hmdb","3-pyridineacetic acid///3-pyridylacetic acid///501-81-5///2-(pyridin-3-yl)acetic acid///piridil///coletin///lessterol///lioxone///minedil///toneon///Piristerol///2-(3-pyridyl)acetic acid///pyridin-3-ylacetic acid///pyridine-3-acetic acid///2-pyridin-3-ylacetic acid///homonicotinic acid///3-Pyridylaceticacid///alpha-(3-Pyridyl)acetic acid///Pyridin-3-ylacetate///3-pyridylacetate///3-pyridyl acetic acid///3-Carboxymethylpyridine///a-(3-Pyridyl)acetate///2-(3-Pyridyl)acetate///NSC70769///alpha-(3-Pyridyl)acetate///2-(Pyridin-3-yl)acetate///a-(3-Pyridyl)acetic acid///(pyridin-3-yl)acetic acid///CHEBI:86390///3-Pyridineacetic acid HCl///WGNUNYPERJMVRM-UHFFFAOYSA-N///NSC 70769///NSC-70769///SBB005848///3-Pyridylaceticacidhydrochloride///13445-43-7///3-PYRIDINEACETIC ACID,SODIUM SALT (1:1)///3-Pyridinylacetic acid///3-pyridine-acetic acid///3-Pyridine acetic acid///ACMC-1ATTG///AC1Q5VJZ///(3-pyridinyl)acetic acid///pyridin-3-yl-acetic acid///3-(Carboxymethyl)pyridine///3-Pyridinylacetic acid #///AC1L18HX///AC1Q74ZD///NCIStruc1_001832",null,133793,"CHEBI:86390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86390","A monocarboxylic acid that is acetic acid substituted by a (pyridin-3-yl) group. It is a metabolite of nicotine and other tobacco alkaloids.","C7H7NO2","HMDB01538","http://www.hmdb.ca/metabolites/HMDB01538",null,"InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",{"$nulls":5},"3-PYRIDYLACETIC-ACID",137.047678464,"3-pyridineacetic acid","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",0,1,0,108,"http://pubchem.ncbi.nlm.nih.gov/compound/108","chebi///metacyc///hmdb","3-pyridineacetic acid///3-pyridylacetic acid///501-81-5///2-(pyridin-3-yl)acetic acid///piridil///coletin///lessterol///lioxone///minedil///toneon///Piristerol///2-(3-pyridyl)acetic acid///pyridin-3-ylacetic acid///pyridine-3-acetic acid///2-pyridin-3-ylacetic acid///homonicotinic acid///3-Pyridylaceticacid///alpha-(3-Pyridyl)acetic acid///Pyridin-3-ylacetate///3-pyridylacetate///3-pyridyl acetic acid///3-Carboxymethylpyridine///a-(3-Pyridyl)acetate///2-(3-Pyridyl)acetate///NSC70769///alpha-(3-Pyridyl)acetate///2-(Pyridin-3-yl)acetate///a-(3-Pyridyl)acetic acid///(pyridin-3-yl)acetic acid///CHEBI:86390///3-Pyridineacetic acid HCl///WGNUNYPERJMVRM-UHFFFAOYSA-N///NSC 70769///NSC-70769///SBB005848///3-Pyridylaceticacidhydrochloride///13445-43-7///3-PYRIDINEACETIC ACID,SODIUM SALT (1:1)///3-Pyridinylacetic acid///3-pyridine-acetic acid///3-Pyridine acetic acid///ACMC-1ATTG///AC1Q5VJZ///(3-pyridinyl)acetic acid///pyridin-3-yl-acetic acid///3-(Carboxymethyl)pyridine///3-Pyridinylacetic acid #///AC1L18HX///AC1Q74ZD///NCIStruc1_001832",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.2214547,12106801,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.35430908203125, 5350.68701171875), (52.720073699951172, 5262.306640625), (53.039440155029297, 9107.19921875), (54.350177764892578, 5025.998046875), (55.055099487304688, 12181.328125), (56.965797424316406, 271551.75), (65.039382934570312, 38775.6484375), (67.042526245117188, 105268.1015625), (67.055122375488281, 14123.1923828125), (70.065818786621094, 6368.30712890625), (78.034492492675781, 28336.234375), (79.05487060546875, 5865.57861328125), (80.050209045410156, 33247.0078125), (81.070632934570312, 6742.0107421875), (82.04248046875, 6601.03564453125), (82.065895080566406, 74986.96875), (91.054649353027344, 6808.47265625), (92.050193786621094, 7095.72900390625), (94.041969299316406, 25616.83203125), (95.037239074707031, 523877.65625), (95.049812316894531, 12954.353515625), (96.039894104003906, 8448.7666015625), (96.045204162597656, 14289.5966796875), (97.991973876953125, 6524.701171875), (106.02941131591797, 6319.06396484375), (107.04951477050781, 7528.37890625), (108.04544067382812, 9664.3203125), (109.06525421142578, 8392.5947265625), (110.06055450439453, 2965837.75), (111.04474639892578, 103951.5), (111.06377410888672, 120729.2734375), (120.04514312744141, 25194.041015625), (121.02854156494141, 77530.1953125), (122.03652191162109, 28844.556640625), (124.03945159912109, 32481.9296875), (137.04881286621094, 13320.4599609375), (137.06007385253906, 79908.96875), (137.09620666503906, 12314.9453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SKZKKFZAGNVIMN-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.225345577159,"SKZKKFZAGNVIMN-UHFFFAOYSA-N",114151,"CHEBI:32114","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32114","The simplest member of the class of salicylamides derived from salicylic acid.","C7H7NO2","HMDB15687","http://www.hmdb.ca/metabolites/HMDB15687",null,"InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",null,"D01811","http://www.genome.jp/dbget-bin/www_bget?D01811",null,null,"SALICYLAMIDE",137.047678464,"salicylamide","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",0,1,0,5147,"http://pubchem.ncbi.nlm.nih.gov/compound/5147","chebi///msmls///wikidata///metacyc///hmdb","salicylamide///2-Hydroxybenzamide///65-45-2///o-Hydroxybenzamide///Benzamide, 2-hydroxy-///Salicylic acid amide///2-Carbamoylphenol///2-Carboxamidophenol///Algiamida///Amidosal///Dolomide///Dropsprin///Eggosalil///Flarpirina///Morsarinas///Panithal///Raspberin///Salamide///Saliamid///Saliamin///Salizell///Serramida///Algamon///Allevin///Anamid///Andasol///Novecyl///Oramid///Salamid///Salicim///Salipur///Salrin///Salymid///Acket///Afko-Sal///Amid-Sal///Benzamide, o-hydroxy-///Salicilamida///Salicilamide///Salicylamidum///Salizell (VAN)///Benesal (VAN)///OHB///Salicilamide [DCIT]///Salicilamide [Italian]///Amid kyseliny salicylove///NSC 3115///UNII-EM8BM710ZC///Salicylamidum [INN-Latin]///H.P. 34",null,114151,"CHEBI:32114","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32114","The simplest member of the class of salicylamides derived from salicylic acid.","C7H7NO2","HMDB15687","http://www.hmdb.ca/metabolites/HMDB15687",null,"InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",null,"D01811","http://www.genome.jp/dbget-bin/www_bget?D01811",null,null,"SALICYLAMIDE",137.047678464,"salicylamide","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",0,1,0,5147,"http://pubchem.ncbi.nlm.nih.gov/compound/5147","chebi///msmls///wikidata///metacyc///hmdb","salicylamide///2-Hydroxybenzamide///65-45-2///o-Hydroxybenzamide///Benzamide, 2-hydroxy-///Salicylic acid amide///2-Carbamoylphenol///2-Carboxamidophenol///Algiamida///Amidosal///Dolomide///Dropsprin///Eggosalil///Flarpirina///Morsarinas///Panithal///Raspberin///Salamide///Saliamid///Saliamin///Salizell///Serramida///Algamon///Allevin///Anamid///Andasol///Novecyl///Oramid///Salamid///Salicim///Salipur///Salrin///Salymid///Acket///Afko-Sal///Amid-Sal///Benzamide, o-hydroxy-///Salicilamida///Salicilamide///Salicylamidum///Salizell (VAN)///Benesal (VAN)///OHB///Salicilamide [DCIT]///Salicilamide [Italian]///Amid kyseliny salicylove///NSC 3115///UNII-EM8BM710ZC///Salicylamidum [INN-Latin]///H.P. 34",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.2214547,12106801,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.35430908203125, 5350.68701171875), (52.720073699951172, 5262.306640625), (53.039440155029297, 9107.19921875), (54.350177764892578, 5025.998046875), (55.055099487304688, 12181.328125), (56.965797424316406, 271551.75), (65.039382934570312, 38775.6484375), (67.042526245117188, 105268.1015625), (67.055122375488281, 14123.1923828125), (70.065818786621094, 6368.30712890625), (78.034492492675781, 28336.234375), (79.05487060546875, 5865.57861328125), (80.050209045410156, 33247.0078125), (81.070632934570312, 6742.0107421875), (82.04248046875, 6601.03564453125), (82.065895080566406, 74986.96875), (91.054649353027344, 6808.47265625), (92.050193786621094, 7095.72900390625), (94.041969299316406, 25616.83203125), (95.037239074707031, 523877.65625), (95.049812316894531, 12954.353515625), (96.039894104003906, 8448.7666015625), (96.045204162597656, 14289.5966796875), (97.991973876953125, 6524.701171875), (106.02941131591797, 6319.06396484375), (107.04951477050781, 7528.37890625), (108.04544067382812, 9664.3203125), (109.06525421142578, 8392.5947265625), (110.06055450439453, 2965837.75), (111.04474639892578, 103951.5), (111.06377410888672, 120729.2734375), (120.04514312744141, 25194.041015625), (121.02854156494141, 77530.1953125), (122.03652191162109, 28844.556640625), (124.03945159912109, 32481.9296875), (137.04881286621094, 13320.4599609375), (137.06007385253906, 79908.96875), (137.09620666503906, 12314.9453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZPTVNYMJQHSSEA-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.621575726006,"ZPTVNYMJQHSSEA-UHFFFAOYSA-N",155910,"CHEBI:35227","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35227","A mononitrotoluene that consists of toluene bearing a nitro substituent at the 4-position.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",null,"C14394","http://www.genome.jp/dbget-bin/www_bget?C14394",null,null,"CPD-701",137.047678464,"4-NITROTOLUENE","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",0,1,0,7473,"http://pubchem.ncbi.nlm.nih.gov/compound/7473","chebi///wikidata///metacyc","4-NITROTOLUENE///1-Methyl-4-nitrobenzene///p-Nitrotoluene///99-99-0///4-Methylnitrobenzene///4-Nitrotoluol///Benzene, 1-methyl-4-nitro-///Toluene, p-nitro-///p-Methylnitrobenzene///para-Nitrotoluol///Nitrotoluene, p-///Nitrotoluene, p-isomer///NCI-C60537///Nitrotoluenos [Spanish]///NSC 9579///1-methyl-4-nitro-benzene///CCRIS 2313///CHEMBL155320///CHEBI:35227///HSDB 1158///ZPTVNYMJQHSSEA-UHFFFAOYSA-N///NCI 9579///EINECS 202-808-0///AI3-15394///DSSTox_CID_3792///DSSTox_RID_77192///DSSTox_GSID_23792///CAS-99-99-0///Nitrotoluenos///para-nitrotoluene///p-nitrophenylmethane///ACMC-209sep///AC1L1OUA///AC1Q5ASD///UNII-E88IMG14EX///WLN: WNR D1///E88IMG14EX///SCHEMBL73252///N27322_ALDRICH///MLS001055386///BIDD:ER0243///LS-5///SCHEMBL7147554///p-Nitrotoluene, liquid or solid///SCHEMBL14468668///CTK3J2825///NSC9579///2-METHYL-5-NITRO BENZENE///HMS3039N17///LABOTEST-BB LTBB002342",null,155910,"CHEBI:35227","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35227","A mononitrotoluene that consists of toluene bearing a nitro substituent at the 4-position.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",null,"C14394","http://www.genome.jp/dbget-bin/www_bget?C14394",null,null,"CPD-701",137.047678464,"4-NITROTOLUENE","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",0,1,0,7473,"http://pubchem.ncbi.nlm.nih.gov/compound/7473","chebi///wikidata///metacyc","4-NITROTOLUENE///1-Methyl-4-nitrobenzene///p-Nitrotoluene///99-99-0///4-Methylnitrobenzene///4-Nitrotoluol///Benzene, 1-methyl-4-nitro-///Toluene, p-nitro-///p-Methylnitrobenzene///para-Nitrotoluol///Nitrotoluene, p-///Nitrotoluene, p-isomer///NCI-C60537///Nitrotoluenos [Spanish]///NSC 9579///1-methyl-4-nitro-benzene///CCRIS 2313///CHEMBL155320///CHEBI:35227///HSDB 1158///ZPTVNYMJQHSSEA-UHFFFAOYSA-N///NCI 9579///EINECS 202-808-0///AI3-15394///DSSTox_CID_3792///DSSTox_RID_77192///DSSTox_GSID_23792///CAS-99-99-0///Nitrotoluenos///para-nitrotoluene///p-nitrophenylmethane///ACMC-209sep///AC1L1OUA///AC1Q5ASD///UNII-E88IMG14EX///WLN: WNR D1///E88IMG14EX///SCHEMBL73252///N27322_ALDRICH///MLS001055386///BIDD:ER0243///LS-5///SCHEMBL7147554///p-Nitrotoluene, liquid or solid///SCHEMBL14468668///CTK3J2825///NSC9579///2-METHYL-5-NITRO BENZENE///HMS3039N17///LABOTEST-BB LTBB002342",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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A colourless, high-boiling (285C) liquid that is miscible with both water and hydrocarbons, it is used as an industrial solvent, particularly for the purification of hydrocarbon mixtures by liquid-vapour extraction.","C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",{"$nulls":5},"CPD-3747",120.024500496,"SULFOLANE","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",0,1,0,31347,"http://pubchem.ncbi.nlm.nih.gov/compound/31347","chebi///wikidata///metacyc","SULFOLANE///Tetramethylene sulfone///126-33-0///Tetrahydrothiophene 1,1-dioxide///Sulpholane///Sulfolan///Sulphoxaline///1,1-Dioxothiolan///Dioxothiolan///Sulfalone///Thiophan sulfone///Bondelane A///Bondolane A///Thiophane dioxide///Thiacyclopentane dioxide///Cyclotetramethylene sulfone///Tetrahydrothiophene dioxide///Thiolane-1,1-dioxide///Dihydrobutadiene sulfone///Thiophene, tetrahydro-, 1,1-dioxide///Cyclic tetramethylene sulfone///1,1-Dioxidetetrahydrothiophene///thiolane 1,1-dioxide///1,1-Dioxidetetrahydrothiofuran///Dihydrobutadiene sulphone///Tetrahydrothiophene 1-dioxide///Thiocyclopentane-1,1-dioxide///2,3,4,5-Tetrahydrothiophene-1,1-dioxide///NSC 46443///1??-thiolane-1,1-dione///UNII-Y5L06AH4G5///C4H8O2S///Tetrahydrothiofen-1,1-dioxid///CCRIS 2310///HSDB 122///CHEBI:74794///HXJUTPCZVOIRIF-UHFFFAOYSA-N///EINECS 204-783-1///SBB057389///thiolane-1,1-dione///Tetrahydrothiofen-1,1-dioxid [Czech]///TETRAHYDROTHIOPHENE-1,1-DIOXIDE///BRN 0107765///AI3-09541///sulpholan///tetramethylenesulfone///tetramethylenesulphone///tetramethylene-sulfone///tetramethylene sulphone///Thiophane 1,1-dioxide///ACMC-1CMZQ///AC1Q6YTQ///WLN: T5SWTJ///DSSTox_CID_7037///AC1L1LG5///AC1Q1I4D///DSSTox_RID_78286///DSSTox_GSID_27037///SCHEMBL14301///1|E?-thiolane-1,1-dione///T22209_ALDRICH///KSC490Q3R///Tetrahydothiophene-1,1-dioxide///tetrahydrothiophen-1,1-dioxide///Y5L06AH4G5///1,1-Dioxide tetrahydrothiofuran///Jsp001679///CHEMBL3186899///(CH2)4SO2///88965_FLUKA///CTK3J0838///tetra-hydrothiophene-1,1-dioxide///tetrahydro-thiophene-1,1-dioxide///Tetrahydrothiophene, 1,1-dioxide///BB_SC-6657///EBD38266///NSC46443///ZINC3860777///Thiophene, 1,1-dioxide-tetrahydro-///Thiophene,tetrahydro-, 1,1-dioxide///Tox21_200628///ANW-18925///MFCD00005484///NSC-46443///STL268898///ZINC03860777///1-oxo-1|E4-thiolan-1-ium-1-olate///AKOS002676003///AKOS015955444///MCULE-3506686856///NE10398///RP19381///TRA0036185///2,4,5-Tetrahydrothiophene-1,1-dioxide///NCGC00248771-01///NCGC00258182-01///AN-22976///BC200816///CAS-126-33-0///HE027259///HE304522///KB-60651///R591///SC-46369///AB1003528///DB-038059///LS-153187///TR-003859///FT-0689267///ST50998869///EN300-18394///7668-EP2269986A1///7668-EP2269993A1///7668-EP2270002A1///7668-EP2270113A1///7668-EP2272832A1///7668-EP2272849A1///7668-EP2272935A1///7668-EP2275407A1///7668-EP2275414A1///7668-EP2289897A1///7668-EP2292596A2///7668-EP2292597A1///7668-EP2295399A2///7668-EP2298763A1///7668-EP2298772A1///7668-EP2301924A1///7668-EP2305651A1///7668-EP2305667A2///7668-EP2305685A1///7668-EP2305686A1///7668-EP2308838A1///7668-EP2308839A1///7668-EP2308854A1///7668-EP2308867A2///7668-EP2308870A2///7668-EP2309584A1///7668-EP2371797A1///7668-EP2371798A1///7668-EP2371800A1///7668-EP2371804A1///7668-EP2377842A1///7668-EP2380568A1///12641-EP2295402A2///12641-EP2308840A1///12641-EP2316831A1///25535-EP2277868A1///25535-EP2277869A1///25535-EP2277870A1///25535-EP2292608A1///25535-EP2298769A1///25535-EP2308857A1///25535-EP2308878A2///25535-EP2314580A1///25827-EP2272517A1///25827-EP2298746A1///25827-EP2305250A1///25827-EP2305682A1///25827-EP2308879A1///25827-EP2315303A1///5-17-01-00039 (Beilstein Handbook Reference)///3B4-1248///I09-1620///W-108395///F1294-0027///Tetrahydrothiophene 1,1-dioxide; Tetramethylene sulfone///Tetramethylene sulfone; Tetrahydrothiophene 1,1-dioxide///InChI=1/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H///208252-54-4",null,45561,"CHEBI:74794","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74794","A member of the class of tetrahydrothiophenes that is tetrahydrothiophene in which the sulfur has been oxidised to give the corresponding sulfone. A colourless, high-boiling (285C) liquid that is miscible with both water and hydrocarbons, it is used as an industrial solvent, particularly for the purification of hydrocarbon mixtures by liquid-vapour extraction.","C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",{"$nulls":5},"CPD-3747",120.024500496,"SULFOLANE","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",0,1,0,31347,"http://pubchem.ncbi.nlm.nih.gov/compound/31347","chebi///wikidata///metacyc","SULFOLANE///Tetramethylene sulfone///126-33-0///Tetrahydrothiophene 1,1-dioxide///Sulpholane///Sulfolan///Sulphoxaline///1,1-Dioxothiolan///Dioxothiolan///Sulfalone///Thiophan sulfone///Bondelane A///Bondolane A///Thiophane dioxide///Thiacyclopentane dioxide///Cyclotetramethylene sulfone///Tetrahydrothiophene dioxide///Thiolane-1,1-dioxide///Dihydrobutadiene sulfone///Thiophene, tetrahydro-, 1,1-dioxide///Cyclic tetramethylene sulfone///1,1-Dioxidetetrahydrothiophene///thiolane 1,1-dioxide///1,1-Dioxidetetrahydrothiofuran///Dihydrobutadiene sulphone///Tetrahydrothiophene 1-dioxide///Thiocyclopentane-1,1-dioxide///2,3,4,5-Tetrahydrothiophene-1,1-dioxide///NSC 46443///1??-thiolane-1,1-dione///UNII-Y5L06AH4G5///C4H8O2S///Tetrahydrothiofen-1,1-dioxid///CCRIS 2310///HSDB 122///CHEBI:74794///HXJUTPCZVOIRIF-UHFFFAOYSA-N///EINECS 204-783-1///SBB057389///thiolane-1,1-dione///Tetrahydrothiofen-1,1-dioxid [Czech]///TETRAHYDROTHIOPHENE-1,1-DIOXIDE///BRN 0107765///AI3-09541///sulpholan///tetramethylenesulfone///tetramethylenesulphone///tetramethylene-sulfone///tetramethylene sulphone///Thiophane 1,1-dioxide///ACMC-1CMZQ///AC1Q6YTQ///WLN: T5SWTJ///DSSTox_CID_7037///AC1L1LG5///AC1Q1I4D///DSSTox_RID_78286///DSSTox_GSID_27037///SCHEMBL14301///1|E?-thiolane-1,1-dione///T22209_ALDRICH///KSC490Q3R///Tetrahydothiophene-1,1-dioxide///tetrahydrothiophen-1,1-dioxide///Y5L06AH4G5///1,1-Dioxide tetrahydrothiofuran///Jsp001679///CHEMBL3186899///(CH2)4SO2///88965_FLUKA///CTK3J0838///tetra-hydrothiophene-1,1-dioxide///tetrahydro-thiophene-1,1-dioxide///Tetrahydrothiophene, 1,1-dioxide///BB_SC-6657///EBD38266///NSC46443///ZINC3860777///Thiophene, 1,1-dioxide-tetrahydro-///Thiophene,tetrahydro-, 1,1-dioxide///Tox21_200628///ANW-18925///MFCD00005484///NSC-46443///STL268898///ZINC03860777///1-oxo-1|E4-thiolan-1-ium-1-olate///AKOS002676003///AKOS015955444///MCULE-3506686856///NE10398///RP19381///TRA0036185///2,4,5-Tetrahydrothiophene-1,1-dioxide///NCGC00248771-01///NCGC00258182-01///AN-22976///BC200816///CAS-126-33-0///HE027259///HE304522///KB-60651///R591///SC-46369///AB1003528///DB-038059///LS-153187///TR-003859///FT-0689267///ST50998869///EN300-18394///7668-EP2269986A1///7668-EP2269993A1///7668-EP2270002A1///7668-EP2270113A1///7668-EP2272832A1///7668-EP2272849A1///7668-EP2272935A1///7668-EP2275407A1///7668-EP2275414A1///7668-EP2289897A1///7668-EP2292596A2///7668-EP2292597A1///7668-EP2295399A2///7668-EP2298763A1///7668-EP2298772A1///7668-EP2301924A1///7668-EP2305651A1///7668-EP2305667A2///7668-EP2305685A1///7668-EP2305686A1///7668-EP2308838A1///7668-EP2308839A1///7668-EP2308854A1///7668-EP2308867A2///7668-EP2308870A2///7668-EP2309584A1///7668-EP2371797A1///7668-EP2371798A1///7668-EP2371800A1///7668-EP2371804A1///7668-EP2377842A1///7668-EP2380568A1///12641-EP2295402A2///12641-EP2308840A1///12641-EP2316831A1///25535-EP2277868A1///25535-EP2277869A1///25535-EP2277870A1///25535-EP2292608A1///25535-EP2298769A1///25535-EP2308857A1///25535-EP2308878A2///25535-EP2314580A1///25827-EP2272517A1///25827-EP2298746A1///25827-EP2305250A1///25827-EP2305682A1///25827-EP2308879A1///25827-EP2315303A1///5-17-01-00039 (Beilstein Handbook Reference)///3B4-1248///I09-1620///W-108395///F1294-0027///Tetrahydrothiophene 1,1-dioxide; Tetramethylene sulfone///Tetramethylene sulfone; Tetrahydrothiophene 1,1-dioxide///InChI=1/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H///208252-54-4",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.2214547,12106801,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.35430908203125, 5350.68701171875), (52.720073699951172, 5262.306640625), (53.039440155029297, 9107.19921875), (54.350177764892578, 5025.998046875), (55.055099487304688, 12181.328125), (56.965797424316406, 271551.75), (65.039382934570312, 38775.6484375), (67.042526245117188, 105268.1015625), (67.055122375488281, 14123.1923828125), (70.065818786621094, 6368.30712890625), (78.034492492675781, 28336.234375), (79.05487060546875, 5865.57861328125), (80.050209045410156, 33247.0078125), (81.070632934570312, 6742.0107421875), (82.04248046875, 6601.03564453125), (82.065895080566406, 74986.96875), (91.054649353027344, 6808.47265625), (92.050193786621094, 7095.72900390625), (94.041969299316406, 25616.83203125), (95.037239074707031, 523877.65625), (95.049812316894531, 12954.353515625), (96.039894104003906, 8448.7666015625), (96.045204162597656, 14289.5966796875), (97.991973876953125, 6524.701171875), (106.02941131591797, 6319.06396484375), (107.04951477050781, 7528.37890625), (108.04544067382812, 9664.3203125), (109.06525421142578, 8392.5947265625), (110.06055450439453, 2965837.75), (111.04474639892578, 103951.5), (111.06377410888672, 120729.2734375), (120.04514312744141, 25194.041015625), (121.02854156494141, 77530.1953125), (122.03652191162109, 28844.556640625), (124.03945159912109, 32481.9296875), (137.04881286621094, 13320.4599609375), (137.06007385253906, 79908.96875), (137.09620666503906, 12314.9453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RQPNXPWEGVCPCX-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0085012581091,"RQPNXPWEGVCPCX-UHFFFAOYSA-N",108962,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N",{"$nulls":5},"CPD-16592",120.024500496,"3-mercaptobutyric acid","InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N",0,1,0,9964084,"http://pubchem.ncbi.nlm.nih.gov/compound/9964084","metacyc","3-mercaptobutyric acid///3-mercaptobutanoic acid///Butanoic acid, 3-mercapto-, (R)-///26473-49-4///ACMC-20ml8l///Butanoic acid, 3-mercapto-///SCHEMBL98745///CTK0J3246///RQPNXPWEGVCPCX-UHFFFAOYSA-N///115395-16-9///AKOS010616361///NE34218///OR205751",null,108962,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N",{"$nulls":5},"CPD-16592",120.024500496,"3-mercaptobutyric acid","InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N",0,1,0,9964084,"http://pubchem.ncbi.nlm.nih.gov/compound/9964084","metacyc","3-mercaptobutyric acid///3-mercaptobutanoic acid///Butanoic acid, 3-mercapto-, (R)-///26473-49-4///ACMC-20ml8l///Butanoic acid, 3-mercapto-///SCHEMBL98745///CTK0J3246///RQPNXPWEGVCPCX-UHFFFAOYSA-N///115395-16-9///AKOS010616361///NE34218///OR205751",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.2214547,12106801,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.35430908203125, 5350.68701171875), (52.720073699951172, 5262.306640625), (53.039440155029297, 9107.19921875), (54.350177764892578, 5025.998046875), (55.055099487304688, 12181.328125), (56.965797424316406, 271551.75), (65.039382934570312, 38775.6484375), (67.042526245117188, 105268.1015625), (67.055122375488281, 14123.1923828125), (70.065818786621094, 6368.30712890625), (78.034492492675781, 28336.234375), (79.05487060546875, 5865.57861328125), (80.050209045410156, 33247.0078125), (81.070632934570312, 6742.0107421875), (82.04248046875, 6601.03564453125), (82.065895080566406, 74986.96875), (91.054649353027344, 6808.47265625), (92.050193786621094, 7095.72900390625), (94.041969299316406, 25616.83203125), (95.037239074707031, 523877.65625), (95.049812316894531, 12954.353515625), (96.039894104003906, 8448.7666015625), (96.045204162597656, 14289.5966796875), (97.991973876953125, 6524.701171875), (106.02941131591797, 6319.06396484375), (107.04951477050781, 7528.37890625), (108.04544067382812, 9664.3203125), (109.06525421142578, 8392.5947265625), (110.06055450439453, 2965837.75), (111.04474639892578, 103951.5), (111.06377410888672, 120729.2734375), (120.04514312744141, 25194.041015625), (121.02854156494141, 77530.1953125), (122.03652191162109, 28844.556640625), (124.03945159912109, 32481.9296875), (137.04881286621094, 13320.4599609375), (137.06007385253906, 79908.96875), (137.09620666503906, 12314.9453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CAOMCZAIALVUPA-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00849015749375,"CAOMCZAIALVUPA-UHFFFAOYSA-N",13783,"CHEBI:49016///CHEBI:1438","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49016///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:1438","A thia fatty acid anion that is the conjugate base of 3-(methylthio)propionic acid.///A thia fatty acid acid consisting of propionic acid with a methylthio substituent at the 3-position; an intermediate in mammalian methionine metabolism in vitro. The simplest known phytotoxin, it is a blight-inducing toxin produced by the cassava pathogen Xanthomonas campestris manihotis.","C4H8O2S","HMDB01527","http://www.hmdb.ca/metabolites/HMDB01527",null,"InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",null,"C08276","http://www.genome.jp/dbget-bin/www_bget?C08276","LMFA01130006","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01130006","CPD-7672",120.024500496,"3-(Methylthio)propionic acid","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",0,1,0,563,"http://pubchem.ncbi.nlm.nih.gov/compound/563","chebi///lipidmaps///metacyc///hmdb","3-(Methylthio)propionic acid///4-Thiapentanoic acid///646-01-5///3-methylthiopropionate///3-methylthiopropionic acid///3-Methylmercaptopropionic Acid///4-Thiapentanoate///3-(Methylsulfanyl)propanoic acid///3-(methylthio)propionate///3-methyl-thiopropionic acid///3-(methylsulfanyl)propanoate///3-(Methylthio)propanoic acid///3-methylsulfanylpropanoic acid///CHEBI:1438///3-Methylsulfanyl-Propionic Acid///Propanoic acid, 3-(methylthio)-///Propionic acid, 3-(methylthio)-///CAOMCZAIALVUPA-UHFFFAOYSA-N///3-(methyl-sulfanyl)-propanoic acid///T5887708///AC1Q4HDY///ACMC-209nn8///3(methylthio)propanoic acid///AC1L19IM///AC1Q5WG3///UNII-F523ALI47D///KSC498A3D///SCHEMBL342851///CHEMBL116212///F523ALI47D///Propanoic acid,3-(methylthio)-///CTK3J8031///HMDB01527///3-(Methylmercapto)propionic Acid///3-(Methylsulfanyl)propanoic acid #///ZINC1531044///EINECS 211-460-9///ANW-34914///AR-1G4753///LMFA01130006///AKOS000202219///MCULE-9550032941///VZ26103///AN-47076///OR021638///TL8004599///FT-0613814///M0811///C08276",null,13783,"CHEBI:49016///CHEBI:1438","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49016///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:1438","A thia fatty acid anion that is the conjugate base of 3-(methylthio)propionic acid.///A thia fatty acid acid consisting of propionic acid with a methylthio substituent at the 3-position; an intermediate in mammalian methionine metabolism in vitro. The simplest known phytotoxin, it is a blight-inducing toxin produced by the cassava pathogen Xanthomonas campestris manihotis.","C4H8O2S","HMDB01527","http://www.hmdb.ca/metabolites/HMDB01527",null,"InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",null,"C08276","http://www.genome.jp/dbget-bin/www_bget?C08276","LMFA01130006","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01130006","CPD-7672",120.024500496,"3-(Methylthio)propionic acid","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",0,1,0,563,"http://pubchem.ncbi.nlm.nih.gov/compound/563","chebi///lipidmaps///metacyc///hmdb","3-(Methylthio)propionic acid///4-Thiapentanoic acid///646-01-5///3-methylthiopropionate///3-methylthiopropionic acid///3-Methylmercaptopropionic Acid///4-Thiapentanoate///3-(Methylsulfanyl)propanoic acid///3-(methylthio)propionate///3-methyl-thiopropionic acid///3-(methylsulfanyl)propanoate///3-(Methylthio)propanoic acid///3-methylsulfanylpropanoic acid///CHEBI:1438///3-Methylsulfanyl-Propionic Acid///Propanoic acid, 3-(methylthio)-///Propionic acid, 3-(methylthio)-///CAOMCZAIALVUPA-UHFFFAOYSA-N///3-(methyl-sulfanyl)-propanoic acid///T5887708///AC1Q4HDY///ACMC-209nn8///3(methylthio)propanoic acid///AC1L19IM///AC1Q5WG3///UNII-F523ALI47D///KSC498A3D///SCHEMBL342851///CHEMBL116212///F523ALI47D///Propanoic acid,3-(methylthio)-///CTK3J8031///HMDB01527///3-(Methylmercapto)propionic Acid///3-(Methylsulfanyl)propanoic acid #///ZINC1531044///EINECS 211-460-9///ANW-34914///AR-1G4753///LMFA01130006///AKOS000202219///MCULE-9550032941///VZ26103///AN-47076///OR021638///TL8004599///FT-0613814///M0811///C08276",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.2214547,12106801,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.35430908203125, 5350.68701171875), (52.720073699951172, 5262.306640625), (53.039440155029297, 9107.19921875), (54.350177764892578, 5025.998046875), (55.055099487304688, 12181.328125), (56.965797424316406, 271551.75), (65.039382934570312, 38775.6484375), (67.042526245117188, 105268.1015625), (67.055122375488281, 14123.1923828125), (70.065818786621094, 6368.30712890625), (78.034492492675781, 28336.234375), (79.05487060546875, 5865.57861328125), (80.050209045410156, 33247.0078125), (81.070632934570312, 6742.0107421875), (82.04248046875, 6601.03564453125), (82.065895080566406, 74986.96875), (91.054649353027344, 6808.47265625), (92.050193786621094, 7095.72900390625), (94.041969299316406, 25616.83203125), (95.037239074707031, 523877.65625), (95.049812316894531, 12954.353515625), (96.039894104003906, 8448.7666015625), (96.045204162597656, 14289.5966796875), (97.991973876953125, 6524.701171875), (106.02941131591797, 6319.06396484375), (107.04951477050781, 7528.37890625), (108.04544067382812, 9664.3203125), (109.06525421142578, 8392.5947265625), (110.06055450439453, 2965837.75), (111.04474639892578, 103951.5), (111.06377410888672, 120729.2734375), (120.04514312744141, 25194.041015625), (121.02854156494141, 77530.1953125), (122.03652191162109, 28844.556640625), (124.03945159912109, 32481.9296875), (137.04881286621094, 13320.4599609375), (137.06007385253906, 79908.96875), (137.09620666503906, 12314.9453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HZYCAKGEXXKCDM-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00849015749375,"HZYCAKGEXXKCDM-UHFFFAOYSA-N",46229,{"$nulls":3},"C4H8O2S","HMDB35646","http://www.hmdb.ca/metabolites/HMDB35646",null,"InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",{"$nulls":6},120.024500496,"Methyl (methylthio)acetate","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",0,1,0,85522,"http://pubchem.ncbi.nlm.nih.gov/compound/85522","hmdb","Methyl (methylthio)acetate///Methyl 2-(methylthio)acetate///16630-66-3///methyl 2-(methylsulfanyl)acetate///Methyl (methylithio)acetate///Methyl S-methylthioglycolate///methyl 2-methylsulfanylacetate///Acetic acid, (methylthio)-, methyl ester///HZYCAKGEXXKCDM-UHFFFAOYSA-N///Methyl (methylmercapto)acetate///ACMC-1C4WC///AC1L39NF///methyl (methylthio) acetate///methyl 3-methylthio acetate///UNII-GN58C28ML9///W400300_ALDRICH///359440_ALDRICH///AC1Q449J///GN58C28ML9///SCHEMBL1780903///69340_FLUKA///CTK4D2299///Methyl (methylsulfanyl)acetate #///AC1Q6030///ACT08734///ZINC4262387///EINECS 240-683-4///(Methylthio)acetic Acid Methyl Ester///AR-1J4443///ZINC04262387///AKOS005259026///methylsulfanyl-acetic acid methyl ester///TRA0082846///AJ-49887///AK-47927///AN-17480///OR012322///SC-20536///AB0129642///Acetic acid,2-(methylthio)-, methyl ester///DB-030006///KB-117057///TC-166309///FT-0637387///M2296///EN300-62323///X-4003///I09-1652",null,46229,{"$nulls":3},"C4H8O2S","HMDB35646","http://www.hmdb.ca/metabolites/HMDB35646",null,"InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",{"$nulls":6},120.024500496,"Methyl (methylthio)acetate","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",0,1,0,85522,"http://pubchem.ncbi.nlm.nih.gov/compound/85522","hmdb","Methyl (methylthio)acetate///Methyl 2-(methylthio)acetate///16630-66-3///methyl 2-(methylsulfanyl)acetate///Methyl (methylithio)acetate///Methyl S-methylthioglycolate///methyl 2-methylsulfanylacetate///Acetic acid, (methylthio)-, methyl ester///HZYCAKGEXXKCDM-UHFFFAOYSA-N///Methyl (methylmercapto)acetate///ACMC-1C4WC///AC1L39NF///methyl (methylthio) acetate///methyl 3-methylthio acetate///UNII-GN58C28ML9///W400300_ALDRICH///359440_ALDRICH///AC1Q449J///GN58C28ML9///SCHEMBL1780903///69340_FLUKA///CTK4D2299///Methyl (methylsulfanyl)acetate #///AC1Q6030///ACT08734///ZINC4262387///EINECS 240-683-4///(Methylthio)acetic Acid Methyl Ester///AR-1J4443///ZINC04262387///AKOS005259026///methylsulfanyl-acetic acid methyl ester///TRA0082846///AJ-49887///AK-47927///AN-17480///OR012322///SC-20536///AB0129642///Acetic acid,2-(methylthio)-, methyl ester///DB-030006///KB-117057///TC-166309///FT-0637387///M2296///EN300-62323///X-4003///I09-1652",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.2214547,12106801,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.35430908203125, 5350.68701171875), (52.720073699951172, 5262.306640625), (53.039440155029297, 9107.19921875), (54.350177764892578, 5025.998046875), (55.055099487304688, 12181.328125), (56.965797424316406, 271551.75), (65.039382934570312, 38775.6484375), (67.042526245117188, 105268.1015625), (67.055122375488281, 14123.1923828125), (70.065818786621094, 6368.30712890625), (78.034492492675781, 28336.234375), (79.05487060546875, 5865.57861328125), (80.050209045410156, 33247.0078125), (81.070632934570312, 6742.0107421875), (82.04248046875, 6601.03564453125), (82.065895080566406, 74986.96875), (91.054649353027344, 6808.47265625), (92.050193786621094, 7095.72900390625), (94.041969299316406, 25616.83203125), (95.037239074707031, 523877.65625), (95.049812316894531, 12954.353515625), (96.039894104003906, 8448.7666015625), (96.045204162597656, 14289.5966796875), (97.991973876953125, 6524.701171875), (106.02941131591797, 6319.06396484375), (107.04951477050781, 7528.37890625), (108.04544067382812, 9664.3203125), (109.06525421142578, 8392.5947265625), (110.06055450439453, 2965837.75), (111.04474639892578, 103951.5), (111.06377410888672, 120729.2734375), (120.04514312744141, 25194.041015625), (121.02854156494141, 77530.1953125), (122.03652191162109, 28844.556640625), (124.03945159912109, 32481.9296875), (137.04881286621094, 13320.4599609375), (137.06007385253906, 79908.96875), (137.09620666503906, 12314.9453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LDTLDBDUBGAEDT-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00849015749375,"LDTLDBDUBGAEDT-UHFFFAOYSA-N",66752,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",{"$nulls":5},"CPD-16950",120.024500496,"METHYL 3-MERCAPTOPROPIONATE","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",0,1,0,18050,"http://pubchem.ncbi.nlm.nih.gov/compound/18050","metacyc","METHYL 3-MERCAPTOPROPIONATE///2935-90-2///Methyl 3-sulfanylpropanoate///Methyl3-mercaptopropionate///3-Mercaptopropionic acid methyl ester///Propanoic acid, 3-mercapto-, methyl ester///methyl 3-mercaptopropanoate///Propionic acid, 3-mercapto-, methyl ester///Methyl .beta.-mercaptopropionate///HSDB 5905///LDTLDBDUBGAEDT-UHFFFAOYSA-N///EINECS 220-912-4///NSC 137814///methyl-mercaptopropanoate///DSSTox_CID_7509///ACMC-209h8g///methyl-3-mercaptopropanoate///UNII-V920F0BCRZ///methyl 3-mercaptopropionoate///Methyl 3-sulphanylpropanoate///DSSTox_RID_78480///methyl 3 -mercaptopropanoate///methyl 3-mercapto-propionate///V920F0BCRZ///DSSTox_GSID_27509///Methyl-3-mercapto propionate///Methyl beta-mercaptopropionate///Methyl 3-sulfanylpropanoate #///SCHEMBL162344///108987_ALDRICH///3-mercaptopropionic acid methyl///AC1L2B92///Jsp005590///CHEMBL3188420///CTK3J0009///LDTLDBDUBGAEDT-UHFFFAOYSA-///ZINC3860879///Tox21_200030///ANW-26606///NSC137814///ZINC03860879///3-mercapto-propionic acid methyl ester///3-mercaptopropionic acid, methyl ester///AKOS009031173///MCULE-1695345183///NSC-137814///RP19380///TRA0055252///NCGC00248499-01///NCGC00257584-01///AN-20199///BC219495///KB-54157///OR021637///OR254013///Propanoic acid,3-mercapto-, methyl ester///CAS-2935-90-2///LS-121512///TR-012791///FT-0628568///LT02056497///M1434///V4531///Propionic acid, 3-mercapto-, methyl ester (8CI)///I09-1123///Q-200382///F0001-0912///InChI=1/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3",null,66752,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",{"$nulls":5},"CPD-16950",120.024500496,"METHYL 3-MERCAPTOPROPIONATE","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",0,1,0,18050,"http://pubchem.ncbi.nlm.nih.gov/compound/18050","metacyc","METHYL 3-MERCAPTOPROPIONATE///2935-90-2///Methyl 3-sulfanylpropanoate///Methyl3-mercaptopropionate///3-Mercaptopropionic acid methyl ester///Propanoic acid, 3-mercapto-, methyl ester///methyl 3-mercaptopropanoate///Propionic acid, 3-mercapto-, methyl ester///Methyl .beta.-mercaptopropionate///HSDB 5905///LDTLDBDUBGAEDT-UHFFFAOYSA-N///EINECS 220-912-4///NSC 137814///methyl-mercaptopropanoate///DSSTox_CID_7509///ACMC-209h8g///methyl-3-mercaptopropanoate///UNII-V920F0BCRZ///methyl 3-mercaptopropionoate///Methyl 3-sulphanylpropanoate///DSSTox_RID_78480///methyl 3 -mercaptopropanoate///methyl 3-mercapto-propionate///V920F0BCRZ///DSSTox_GSID_27509///Methyl-3-mercapto propionate///Methyl beta-mercaptopropionate///Methyl 3-sulfanylpropanoate #///SCHEMBL162344///108987_ALDRICH///3-mercaptopropionic acid methyl///AC1L2B92///Jsp005590///CHEMBL3188420///CTK3J0009///LDTLDBDUBGAEDT-UHFFFAOYSA-///ZINC3860879///Tox21_200030///ANW-26606///NSC137814///ZINC03860879///3-mercapto-propionic acid methyl ester///3-mercaptopropionic acid, methyl ester///AKOS009031173///MCULE-1695345183///NSC-137814///RP19380///TRA0055252///NCGC00248499-01///NCGC00257584-01///AN-20199///BC219495///KB-54157///OR021637///OR254013///Propanoic acid,3-mercapto-, methyl ester///CAS-2935-90-2///LS-121512///TR-012791///FT-0628568///LT02056497///M1434///V4531///Propionic acid, 3-mercapto-, methyl ester (8CI)///I09-1123///Q-200382///F0001-0912///InChI=1/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.2214547,12106801,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.35430908203125, 5350.68701171875), (52.720073699951172, 5262.306640625), (53.039440155029297, 9107.19921875), (54.350177764892578, 5025.998046875), (55.055099487304688, 12181.328125), (56.965797424316406, 271551.75), (65.039382934570312, 38775.6484375), (67.042526245117188, 105268.1015625), (67.055122375488281, 14123.1923828125), (70.065818786621094, 6368.30712890625), (78.034492492675781, 28336.234375), (79.05487060546875, 5865.57861328125), (80.050209045410156, 33247.0078125), (81.070632934570312, 6742.0107421875), (82.04248046875, 6601.03564453125), (82.065895080566406, 74986.96875), (91.054649353027344, 6808.47265625), (92.050193786621094, 7095.72900390625), (94.041969299316406, 25616.83203125), (95.037239074707031, 523877.65625), (95.049812316894531, 12954.353515625), (96.039894104003906, 8448.7666015625), (96.045204162597656, 14289.5966796875), (97.991973876953125, 6524.701171875), (106.02941131591797, 6319.06396484375), (107.04951477050781, 7528.37890625), (108.04544067382812, 9664.3203125), (109.06525421142578, 8392.5947265625), (110.06055450439453, 2965837.75), (111.04474639892578, 103951.5), (111.06377410888672, 120729.2734375), (120.04514312744141, 25194.041015625), (121.02854156494141, 77530.1953125), (122.03652191162109, 28844.556640625), (124.03945159912109, 32481.9296875), (137.04881286621094, 13320.4599609375), (137.06007385253906, 79908.96875), (137.09620666503906, 12314.9453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DTRIDVOOPAQEEL-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0085012581091,"DTRIDVOOPAQEEL-UHFFFAOYSA-N",25117,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N",{"$nulls":5},"CPD-16589",120.024500496,"4-Mercaptobutyric acid","InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N",0,1,0,25700,"http://pubchem.ncbi.nlm.nih.gov/compound/25700","metacyc","4-Mercaptobutyric acid///13095-73-3///Butanoic acid, 4-mercapto-///GMBA///delta-Mercaptobutyricacid///gamma-Mercaptobutyric acid///4-Mercaptobutanoic acid///CHEMBL1076479///BUTYRIC ACID, 4-MERCAPTO-///EINECS 236-013-5///BRN 0773863///4-Thiobutyric Acid///4-sulfanylbutanoic acid///Butanoic acid,4-mercapto-///SCHEMBL37529///AC1L19K9///CTK4B7004///DTRIDVOOPAQEEL-UHFFFAOYSA-N///13095-66-4 (Parent)///ZINC5112980///7264AF///BDBM50311532///AKOS009075879///4-Mercaptobutyric acid, technical grade///KB191261///LP061312///LS-48095///KB-192997///TX-012058///AM20080221///FT-0671084///4-03-00-00777 (Beilstein Handbook Reference)",null,25117,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N",{"$nulls":5},"CPD-16589",120.024500496,"4-Mercaptobutyric acid","InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N",0,1,0,25700,"http://pubchem.ncbi.nlm.nih.gov/compound/25700","metacyc","4-Mercaptobutyric acid///13095-73-3///Butanoic acid, 4-mercapto-///GMBA///delta-Mercaptobutyricacid///gamma-Mercaptobutyric acid///4-Mercaptobutanoic acid///CHEMBL1076479///BUTYRIC ACID, 4-MERCAPTO-///EINECS 236-013-5///BRN 0773863///4-Thiobutyric Acid///4-sulfanylbutanoic acid///Butanoic acid,4-mercapto-///SCHEMBL37529///AC1L19K9///CTK4B7004///DTRIDVOOPAQEEL-UHFFFAOYSA-N///13095-66-4 (Parent)///ZINC5112980///7264AF///BDBM50311532///AKOS009075879///4-Mercaptobutyric acid, technical grade///KB191261///LP061312///LS-48095///KB-192997///TX-012058///AM20080221///FT-0671084///4-03-00-00777 (Beilstein Handbook Reference)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.2214547,12106801,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.35430908203125, 5350.68701171875), (52.720073699951172, 5262.306640625), (53.039440155029297, 9107.19921875), (54.350177764892578, 5025.998046875), (55.055099487304688, 12181.328125), (56.965797424316406, 271551.75), (65.039382934570312, 38775.6484375), (67.042526245117188, 105268.1015625), (67.055122375488281, 14123.1923828125), (70.065818786621094, 6368.30712890625), (78.034492492675781, 28336.234375), (79.05487060546875, 5865.57861328125), (80.050209045410156, 33247.0078125), (81.070632934570312, 6742.0107421875), (82.04248046875, 6601.03564453125), (82.065895080566406, 74986.96875), (91.054649353027344, 6808.47265625), (92.050193786621094, 7095.72900390625), (94.041969299316406, 25616.83203125), (95.037239074707031, 523877.65625), (95.049812316894531, 12954.353515625), (96.039894104003906, 8448.7666015625), (96.045204162597656, 14289.5966796875), (97.991973876953125, 6524.701171875), (106.02941131591797, 6319.06396484375), (107.04951477050781, 7528.37890625), (108.04544067382812, 9664.3203125), (109.06525421142578, 8392.5947265625), (110.06055450439453, 2965837.75), (111.04474639892578, 103951.5), (111.06377410888672, 120729.2734375), (120.04514312744141, 25194.041015625), (121.02854156494141, 77530.1953125), (122.03652191162109, 28844.556640625), (124.03945159912109, 32481.9296875), (137.04881286621094, 13320.4599609375), (137.06007385253906, 79908.96875), (137.09620666503906, 12314.9453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FTWHFXMUJQRNBK-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000298322029146,"FTWHFXMUJQRNBK-UHFFFAOYSA-N",31719,{"$nulls":3},"C5H9NO2","HMDB30409","http://www.hmdb.ca/metabolites/HMDB30409",null,"InChI=1S/C5H9NO2/c1-4(2-3-6)5(7)8/h1-3,6H2,(H,7,8)","FTWHFXMUJQRNBK-UHFFFAOYSA-N",{"$nulls":6},115.063328528,"4-amino-2-methylenebutanoic acid","InChI=1S/C5H9NO2/c1-4(2-3-6)5(7)8/h1-3,6H2,(H,7,8)","FTWHFXMUJQRNBK-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c1-4(2-3-6)5(7)8/h1-3,6H2,(H,7,8)","FTWHFXMUJQRNBK-UHFFFAOYSA-N",0,1,0,5318003,"http://pubchem.ncbi.nlm.nih.gov/compound/5318003","hmdb","4-amino-2-methylenebutanoic acid///4-amino-2-methylidenebutanoic acid///Butanoic acid, 4-amino-2-methylene-///65370-67-4///AC1NSW8O///SCHEMBL22213///2-(2-Aminoethyl)acrylic acid///CTK1J7069///AKOS006342414///OR320539",null,31719,{"$nulls":3},"C5H9NO2","HMDB30409","http://www.hmdb.ca/metabolites/HMDB30409",null,"InChI=1S/C5H9NO2/c1-4(2-3-6)5(7)8/h1-3,6H2,(H,7,8)","FTWHFXMUJQRNBK-UHFFFAOYSA-N",{"$nulls":6},115.063328528,"4-amino-2-methylenebutanoic acid","InChI=1S/C5H9NO2/c1-4(2-3-6)5(7)8/h1-3,6H2,(H,7,8)","FTWHFXMUJQRNBK-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c1-4(2-3-6)5(7)8/h1-3,6H2,(H,7,8)","FTWHFXMUJQRNBK-UHFFFAOYSA-N",0,1,0,5318003,"http://pubchem.ncbi.nlm.nih.gov/compound/5318003","hmdb","4-amino-2-methylenebutanoic acid///4-amino-2-methylidenebutanoic acid///Butanoic acid, 4-amino-2-methylene-///65370-67-4///AC1NSW8O///SCHEMBL22213///2-(2-Aminoethyl)acrylic acid///CTK1J7069///AKOS006342414///OR320539",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.2214547,12106801,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.35430908203125, 5350.68701171875), (52.720073699951172, 5262.306640625), (53.039440155029297, 9107.19921875), (54.350177764892578, 5025.998046875), (55.055099487304688, 12181.328125), (56.965797424316406, 271551.75), (65.039382934570312, 38775.6484375), (67.042526245117188, 105268.1015625), (67.055122375488281, 14123.1923828125), (70.065818786621094, 6368.30712890625), (78.034492492675781, 28336.234375), (79.05487060546875, 5865.57861328125), (80.050209045410156, 33247.0078125), (81.070632934570312, 6742.0107421875), (82.04248046875, 6601.03564453125), (82.065895080566406, 74986.96875), (91.054649353027344, 6808.47265625), (92.050193786621094, 7095.72900390625), (94.041969299316406, 25616.83203125), (95.037239074707031, 523877.65625), (95.049812316894531, 12954.353515625), (96.039894104003906, 8448.7666015625), (96.045204162597656, 14289.5966796875), (97.991973876953125, 6524.701171875), (106.02941131591797, 6319.06396484375), (107.04951477050781, 7528.37890625), (108.04544067382812, 9664.3203125), (109.06525421142578, 8392.5947265625), (110.06055450439453, 2965837.75), (111.04474639892578, 103951.5), (111.06377410888672, 120729.2734375), (120.04514312744141, 25194.041015625), (121.02854156494141, 77530.1953125), (122.03652191162109, 28844.556640625), (124.03945159912109, 32481.9296875), (137.04881286621094, 13320.4599609375), (137.06007385253906, 79908.96875), (137.09620666503906, 12314.9453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ONIBWKKTOPOVIA-BYPYZUCNSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.62193095217E-4,"ONIBWKKTOPOVIA-BYPYZUCNSA-N",88580,"CHEBI:17203///CHEBI:32864///CHEBI:32862","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17203///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32864///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32862","An optically active form of prolinate having L-configuration.///An optically active form of prolinium having L-configuration.///Pyrrolidine in which the pro-S hydrogen at position 2 is substituted by a carboxylic acid group. L-Proline is the only one of the twenty DNA-encoded amino acids which has a secondary amino group alpha to the carboxyl group. It is an essential component of collagen and is important for proper functioning of joints and tendons. It also helps maintain and strengthen heart muscles.","C5H9NO2","HMDB00162","http://www.hmdb.ca/metabolites/HMDB00162",null,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1","ONIBWKKTOPOVIA-BYPYZUCNSA-N",null,"C00148","http://www.genome.jp/dbget-bin/www_bget?C00148",null,null,"PRO",115.063328528,"L-proline","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)","ONIBWKKTOPOVIA-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1","ONIBWKKTOPOVIA-BYPYZUCNSA-N",0,1,0,145742,"http://pubchem.ncbi.nlm.nih.gov/compound/145742","chebi///wikidata///metacyc///hmdb","L-proline///147-85-3///L-(-)-Proline///proline///(S)-Pyrrolidine-2-carboxylic acid///(-)-(S)-Proline///(-)-Proline///2-pyrrolidinecarboxylic acid///(S)-2-Pyrrolidinecarboxylic acid///(-)-2-Pyrrolidinecarboxylic acid///Prolinum///(S)-Proline///Proline, L-///(2S)-pyrrolidine-2-carboxylic acid///L-Pyrrolidine-2-carboxylic acid///prolina///L-alpha-Pyrrolidinecarboxylic acid///(S)-2-Carboxypyrrolidine///L-Prolin///Prolinum [Latin]///Prolina [Spanish]///(L)-PROLINE///Proline (VAN)///H-Pro-OH///Proline [USAN:INN]///(S)-(-)-Proline///2-Pyrrolidinecarboxylic acid, (S)-///FEMA Number 3319///PRO (IUPAC abbreviation)///FEMA No. 3319///CB 1707///HSDB 1210///UNII-9DLQ4CIU6V///Carboxypyrrolidine///AI3-26710///CHEMBL54922///Proline (USP)///L-Proline-15N///AmbotzHAA1126///CHEBI:17203///2-Pyrrolidinecarboxylate///EINECS 205-702-2///NSC 46703///bmse000047///L-(2,3-3H)Proline///(S)-2-Pyrralidinecarboxylate///(S)-2-Pyrrolidinecarboxylate///(-)-2-Pyrrolidinecarboxylate///P5607_SIGMA///P8865_SIGMA",null,88580,"CHEBI:17203///CHEBI:32864///CHEBI:32862","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17203///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32864///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32862","An optically active form of prolinate having L-configuration.///An optically active form of prolinium having L-configuration.///Pyrrolidine in which the pro-S hydrogen at position 2 is substituted by a carboxylic acid group. L-Proline is the only one of the twenty DNA-encoded amino acids which has a secondary amino group alpha to the carboxyl group. It is an essential component of collagen and is important for proper functioning of joints and tendons. It also helps maintain and strengthen heart muscles.","C5H9NO2","HMDB00162","http://www.hmdb.ca/metabolites/HMDB00162",null,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1","ONIBWKKTOPOVIA-BYPYZUCNSA-N",null,"C00148","http://www.genome.jp/dbget-bin/www_bget?C00148",null,null,"PRO",115.063328528,"L-proline","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)","ONIBWKKTOPOVIA-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1","ONIBWKKTOPOVIA-BYPYZUCNSA-N",0,1,0,145742,"http://pubchem.ncbi.nlm.nih.gov/compound/145742","chebi///wikidata///metacyc///hmdb","L-proline///147-85-3///L-(-)-Proline///proline///(S)-Pyrrolidine-2-carboxylic acid///(-)-(S)-Proline///(-)-Proline///2-pyrrolidinecarboxylic acid///(S)-2-Pyrrolidinecarboxylic acid///(-)-2-Pyrrolidinecarboxylic acid///Prolinum///(S)-Proline///Proline, L-///(2S)-pyrrolidine-2-carboxylic acid///L-Pyrrolidine-2-carboxylic acid///prolina///L-alpha-Pyrrolidinecarboxylic acid///(S)-2-Carboxypyrrolidine///L-Prolin///Prolinum [Latin]///Prolina [Spanish]///(L)-PROLINE///Proline (VAN)///H-Pro-OH///Proline [USAN:INN]///(S)-(-)-Proline///2-Pyrrolidinecarboxylic acid, (S)-///FEMA Number 3319///PRO (IUPAC abbreviation)///FEMA No. 3319///CB 1707///HSDB 1210///UNII-9DLQ4CIU6V///Carboxypyrrolidine///AI3-26710///CHEMBL54922///Proline (USP)///L-Proline-15N///AmbotzHAA1126///CHEBI:17203///2-Pyrrolidinecarboxylate///EINECS 205-702-2///NSC 46703///bmse000047///L-(2,3-3H)Proline///(S)-2-Pyrralidinecarboxylate///(S)-2-Pyrrolidinecarboxylate///(-)-2-Pyrrolidinecarboxylate///P5607_SIGMA///P8865_SIGMA",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.2214547,12106801,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.35430908203125, 5350.68701171875), (52.720073699951172, 5262.306640625), (53.039440155029297, 9107.19921875), (54.350177764892578, 5025.998046875), (55.055099487304688, 12181.328125), (56.965797424316406, 271551.75), (65.039382934570312, 38775.6484375), (67.042526245117188, 105268.1015625), (67.055122375488281, 14123.1923828125), (70.065818786621094, 6368.30712890625), (78.034492492675781, 28336.234375), (79.05487060546875, 5865.57861328125), (80.050209045410156, 33247.0078125), (81.070632934570312, 6742.0107421875), (82.04248046875, 6601.03564453125), (82.065895080566406, 74986.96875), (91.054649353027344, 6808.47265625), (92.050193786621094, 7095.72900390625), (94.041969299316406, 25616.83203125), (95.037239074707031, 523877.65625), (95.049812316894531, 12954.353515625), (96.039894104003906, 8448.7666015625), (96.045204162597656, 14289.5966796875), (97.991973876953125, 6524.701171875), (106.02941131591797, 6319.06396484375), (107.04951477050781, 7528.37890625), (108.04544067382812, 9664.3203125), (109.06525421142578, 8392.5947265625), (110.06055450439453, 2965837.75), (111.04474639892578, 103951.5), (111.06377410888672, 120729.2734375), (120.04514312744141, 25194.041015625), (121.02854156494141, 77530.1953125), (122.03652191162109, 28844.556640625), (124.03945159912109, 32481.9296875), (137.04881286621094, 13320.4599609375), (137.06007385253906, 79908.96875), (137.09620666503906, 12314.9453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ONIBWKKTOPOVIA-SCSAIBSYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.62193095217E-4,"ONIBWKKTOPOVIA-SCSAIBSYSA-N",88587,"CHEBI:16313///CHEBI:32867///CHEBI:57726///CHEBI:60039///CHEBI:32868","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16313///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32867///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57726///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60039///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32868","The D-enantiomer of proline.///The zwitterion formed from L-proline by proton transfer from the carboxy group to the ring nitrogen. It is the predominant species at physiological pH.///An optically active form of prolinium having D-configuration.///An optically active form of prolinate having D-configuration.///A D-alpha-amino acid zwitterion that is D-proline in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3.","C5H9NO2","HMDB03411","http://www.hmdb.ca/metabolites/HMDB03411",null,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1","ONIBWKKTOPOVIA-SCSAIBSYSA-N",null,"C00763","http://www.genome.jp/dbget-bin/www_bget?C00763",null,null,"D-PROLINE",115.063328528,"D-proline","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)","ONIBWKKTOPOVIA-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1","ONIBWKKTOPOVIA-SCSAIBSYSA-N",0,1,0,8988,"http://pubchem.ncbi.nlm.nih.gov/compound/8988","chebi///wikidata///metacyc///hmdb","D-proline///344-25-2///(R)-pyrrolidine-2-carboxylic acid///(2R)-pyrrolidine-2-carboxylic acid///H-D-Pro-OH///D-(+)-Proline///D-Pro///proline///R-Proline///D-Prolin///d(+)-proline///d-2-pyrrolidinecarboxylic acid///R)-2-Carboxypyrrolidine///(R)-PROLINE///(2R)-2-Carboxypyrrolidine///(R)-pyrrolidine-2-carboxylate///CHEBI:16313///(R)-2-CARBOXYPYRROLIDINE///MFCD00064317///SBB006712///D-Pyrrolidine-2-carboxylic acid///(2R)-pyrrolidine-2-carboxylate///(D)-proline///7005-20-1///H-Pros-OH///PubChem10979///AC1Q5QVZ///D-PRO-OH///AC1L1S2V///AC1Q71DR///NCIStruc1_001918///NCIStruc2_000132///SCHEMBL65555///KSC491O5P///(+)-(R)-PROLINE///(R)-(+)-PROLINE///CHEMBL80257///858919_ALDRICH///GTPL4676///Jsp006244///81705_FLUKA///CTK3J1757///HMDB03411///ONIBWKKTOPOVIA-SCSAIBSYSA-N///ZINC895071///pyrrolidine-2-(R)-carboxylic acid///ACT05623///NCI97923///EINECS 206-452-7///ANW-27871",null,88587,"CHEBI:16313///CHEBI:32867///CHEBI:57726///CHEBI:60039///CHEBI:32868","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16313///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32867///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57726///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60039///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32868","The D-enantiomer of proline.///The zwitterion formed from L-proline by proton transfer from the carboxy group to the ring nitrogen. It is the predominant species at physiological pH.///An optically active form of prolinium having D-configuration.///An optically active form of prolinate having D-configuration.///A D-alpha-amino acid zwitterion that is D-proline in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3.","C5H9NO2","HMDB03411","http://www.hmdb.ca/metabolites/HMDB03411",null,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1","ONIBWKKTOPOVIA-SCSAIBSYSA-N",null,"C00763","http://www.genome.jp/dbget-bin/www_bget?C00763",null,null,"D-PROLINE",115.063328528,"D-proline","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)","ONIBWKKTOPOVIA-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1","ONIBWKKTOPOVIA-SCSAIBSYSA-N",0,1,0,8988,"http://pubchem.ncbi.nlm.nih.gov/compound/8988","chebi///wikidata///metacyc///hmdb","D-proline///344-25-2///(R)-pyrrolidine-2-carboxylic acid///(2R)-pyrrolidine-2-carboxylic acid///H-D-Pro-OH///D-(+)-Proline///D-Pro///proline///R-Proline///D-Prolin///d(+)-proline///d-2-pyrrolidinecarboxylic acid///R)-2-Carboxypyrrolidine///(R)-PROLINE///(2R)-2-Carboxypyrrolidine///(R)-pyrrolidine-2-carboxylate///CHEBI:16313///(R)-2-CARBOXYPYRROLIDINE///MFCD00064317///SBB006712///D-Pyrrolidine-2-carboxylic acid///(2R)-pyrrolidine-2-carboxylate///(D)-proline///7005-20-1///H-Pros-OH///PubChem10979///AC1Q5QVZ///D-PRO-OH///AC1L1S2V///AC1Q71DR///NCIStruc1_001918///NCIStruc2_000132///SCHEMBL65555///KSC491O5P///(+)-(R)-PROLINE///(R)-(+)-PROLINE///CHEMBL80257///858919_ALDRICH///GTPL4676///Jsp006244///81705_FLUKA///CTK3J1757///HMDB03411///ONIBWKKTOPOVIA-SCSAIBSYSA-N///ZINC895071///pyrrolidine-2-(R)-carboxylic acid///ACT05623///NCI97923///EINECS 206-452-7///ANW-27871",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.2214547,12106801,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.35430908203125, 5350.68701171875), (52.720073699951172, 5262.306640625), (53.039440155029297, 9107.19921875), (54.350177764892578, 5025.998046875), (55.055099487304688, 12181.328125), (56.965797424316406, 271551.75), (65.039382934570312, 38775.6484375), (67.042526245117188, 105268.1015625), (67.055122375488281, 14123.1923828125), (70.065818786621094, 6368.30712890625), (78.034492492675781, 28336.234375), (79.05487060546875, 5865.57861328125), (80.050209045410156, 33247.0078125), (81.070632934570312, 6742.0107421875), (82.04248046875, 6601.03564453125), (82.065895080566406, 74986.96875), (91.054649353027344, 6808.47265625), (92.050193786621094, 7095.72900390625), (94.041969299316406, 25616.83203125), (95.037239074707031, 523877.65625), (95.049812316894531, 12954.353515625), (96.039894104003906, 8448.7666015625), (96.045204162597656, 14289.5966796875), (97.991973876953125, 6524.701171875), (106.02941131591797, 6319.06396484375), (107.04951477050781, 7528.37890625), (108.04544067382812, 9664.3203125), (109.06525421142578, 8392.5947265625), (110.06055450439453, 2965837.75), (111.04474639892578, 103951.5), (111.06377410888672, 120729.2734375), (120.04514312744141, 25194.041015625), (121.02854156494141, 77530.1953125), (122.03652191162109, 28844.556640625), (124.03945159912109, 32481.9296875), (137.04881286621094, 13320.4599609375), (137.06007385253906, 79908.96875), (137.09620666503906, 12314.9453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UGVVZFVORJSZDD-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.53379074292E-4,"UGVVZFVORJSZDD-UHFFFAOYSA-N",167138,null,null,"No description","C5H9NO2",{"$nulls":3},"InChI=1S/C5H9NO2/c7-3-4-1-5(8)2-6-4/h3-6,8H,1-2H2","UGVVZFVORJSZDD-UHFFFAOYSA-N",{"$nulls":6},115.063328528,"Untitled","InChI=1S/C5H9NO2/c7-3-4-1-5(8)2-6-4/h3-6,8H,1-2H2","UGVVZFVORJSZDD-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c7-3-4-1-5(8)2-6-4/h3-6,8H,1-2H2","UGVVZFVORJSZDD-UHFFFAOYSA-N",0,0,0,{"$nulls":5},167138,null,null,"No description","C5H9NO2",{"$nulls":3},"InChI=1S/C5H9NO2/c7-3-4-1-5(8)2-6-4/h3-6,8H,1-2H2","UGVVZFVORJSZDD-UHFFFAOYSA-N",{"$nulls":6},115.063328528,"Untitled","InChI=1S/C5H9NO2/c7-3-4-1-5(8)2-6-4/h3-6,8H,1-2H2","UGVVZFVORJSZDD-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c7-3-4-1-5(8)2-6-4/h3-6,8H,1-2H2","UGVVZFVORJSZDD-UHFFFAOYSA-N",0,0,0,{"$nulls":5},704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.2214547,12106801,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.35430908203125, 5350.68701171875), (52.720073699951172, 5262.306640625), (53.039440155029297, 9107.19921875), (54.350177764892578, 5025.998046875), (55.055099487304688, 12181.328125), (56.965797424316406, 271551.75), (65.039382934570312, 38775.6484375), (67.042526245117188, 105268.1015625), (67.055122375488281, 14123.1923828125), (70.065818786621094, 6368.30712890625), (78.034492492675781, 28336.234375), (79.05487060546875, 5865.57861328125), (80.050209045410156, 33247.0078125), (81.070632934570312, 6742.0107421875), (82.04248046875, 6601.03564453125), (82.065895080566406, 74986.96875), (91.054649353027344, 6808.47265625), (92.050193786621094, 7095.72900390625), (94.041969299316406, 25616.83203125), (95.037239074707031, 523877.65625), (95.049812316894531, 12954.353515625), (96.039894104003906, 8448.7666015625), (96.045204162597656, 14289.5966796875), (97.991973876953125, 6524.701171875), (106.02941131591797, 6319.06396484375), (107.04951477050781, 7528.37890625), (108.04544067382812, 9664.3203125), (109.06525421142578, 8392.5947265625), (110.06055450439453, 2965837.75), (111.04474639892578, 103951.5), (111.06377410888672, 120729.2734375), (120.04514312744141, 25194.041015625), (121.02854156494141, 77530.1953125), (122.03652191162109, 28844.556640625), (124.03945159912109, 32481.9296875), (137.04881286621094, 13320.4599609375), (137.06007385253906, 79908.96875), (137.09620666503906, 12314.9453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VULIHENHKGDFAB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000191980413652,"VULIHENHKGDFAB-UHFFFAOYSA-N",130838,{"$nulls":3},"C5H9NO2","HMDB34208","http://www.hmdb.ca/metabolites/HMDB34208",null,"InChI=1S/C5H9NO2/c1-8-5-3-2-4(7)6-5/h5H,2-3H2,1H3,(H,6,7)","VULIHENHKGDFAB-UHFFFAOYSA-N",{"$nulls":6},115.063328528,"Pterolactam","InChI=1S/C5H9NO2/c1-8-5-3-2-4(7)6-5/h5H,2-3H2,1H3,(H,6,7)","VULIHENHKGDFAB-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c1-8-5-3-2-4(7)6-5/h5H,2-3H2,1H3,(H,6,7)","VULIHENHKGDFAB-UHFFFAOYSA-N",0,1,0,181561,"http://pubchem.ncbi.nlm.nih.gov/compound/181561","hmdb","Pterolactam///5-Methoxypyrrolidin-2-one///5-Methoxy-2-pyrrolidinone///38072-88-7///63853-74-7///VULIHENHKGDFAB-UHFFFAOYSA-N///5-Methoxy-2-pyrrolidone///5-Methoxy-2-oxopyrrolidine///5-methoxy pyrrolidin-2-one///5-methoxy-2-oxo pyrrolidine///5-Methoxy-2-pyrrolidinone #///SCHEMBL441623///AC1L499H///CTK8F6896///2-PYRROLIDINONE  5-METHOXY-///AKOS006272183///FG-0405///MCULE-9661875090///AK289368///HE028264///HE228596///HE339762///FT-0620561///W1034",null,130838,{"$nulls":3},"C5H9NO2","HMDB34208","http://www.hmdb.ca/metabolites/HMDB34208",null,"InChI=1S/C5H9NO2/c1-8-5-3-2-4(7)6-5/h5H,2-3H2,1H3,(H,6,7)","VULIHENHKGDFAB-UHFFFAOYSA-N",{"$nulls":6},115.063328528,"Pterolactam","InChI=1S/C5H9NO2/c1-8-5-3-2-4(7)6-5/h5H,2-3H2,1H3,(H,6,7)","VULIHENHKGDFAB-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c1-8-5-3-2-4(7)6-5/h5H,2-3H2,1H3,(H,6,7)","VULIHENHKGDFAB-UHFFFAOYSA-N",0,1,0,181561,"http://pubchem.ncbi.nlm.nih.gov/compound/181561","hmdb","Pterolactam///5-Methoxypyrrolidin-2-one///5-Methoxy-2-pyrrolidinone///38072-88-7///63853-74-7///VULIHENHKGDFAB-UHFFFAOYSA-N///5-Methoxy-2-pyrrolidone///5-Methoxy-2-oxopyrrolidine///5-methoxy pyrrolidin-2-one///5-methoxy-2-oxo pyrrolidine///5-Methoxy-2-pyrrolidinone #///SCHEMBL441623///AC1L499H///CTK8F6896///2-PYRROLIDINONE  5-METHOXY-///AKOS006272183///FG-0405///MCULE-9661875090///AK289368///HE028264///HE228596///HE339762///FT-0620561///W1034",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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6963.51220703125), (70.06610107421875, 6358.49169921875), (78.034645080566406, 32708.78515625), (79.042366027832031, 3922.13232421875), (79.054969787597656, 4039.048828125), (79.142227172851562, 2568.285400390625), (80.050064086914062, 12042.12109375), (81.070556640625, 4121.39990234375), (85.722877502441406, 3080.37646484375), (91.055305480957031, 3324.845947265625), (92.050048828125, 14379.8154296875), (92.483047485351562, 3259.63232421875), (93.034072875976562, 4077.9091796875), (93.057952880859375, 4854.67431640625), (93.070343017578125, 2966.45263671875), (94.065361022949219, 5574.8076171875), (95.037117004394531, 12281.70703125), (95.049552917480469, 13844.845703125), (96.045028686523438, 343301.875), (97.048583984375, 9626.94140625), (97.991966247558594, 5432.48681640625), (106.02949523925781, 3128.519775390625), (106.30808258056641, 2932.88525390625), (108.04486846923828, 45282.1484375), (110.05340576171875, 5853.14794921875), (110.06055450439453, 113390.0625), (111.03179168701172, 11496.9599609375), (111.04463195800781, 51802.7734375), (112.09784698486328, 2863.287841796875), (117.13288116455078, 2989.8310546875), (120.04475402832031, 47722.4453125), (121.02877044677734, 93226.203125), (121.06488037109375, 5493.12646484375), (122.03617095947266, 5626.7666015625), (124.03965759277344, 121098.5703125), (124.08978271484375, 2794.8828125), (137.05023193359375, 3921.574462890625), (137.05961608886719, 27337.845703125), (137.09649658203125, 4363.77978515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YNBADRVTZLEFNH-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.297460365918,"YNBADRVTZLEFNH-UHFFFAOYSA-N",148703,{"$nulls":3},"C7H7NO2","HMDB29806","http://www.hmdb.ca/metabolites/HMDB29806",null,"InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"METHYL NICOTINATE","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",0,1,0,7151,"http://pubchem.ncbi.nlm.nih.gov/compound/7151","hmdb","METHYL NICOTINATE///93-60-7///Nikomet///Nicotinic acid methyl ester///Methylnicotinate///Nicometh///Methyl 3-pyridinecarboxylate///methyl pyridine-3-carboxylate///3-Pyridinecarboxylic acid, methyl ester///Methyl-nicotinate///Nicotinic acid, methyl ester///3-(Carbomethoxy)pyridine///m-(Methoxycarbonyl)pyridine///3-(Methoxycarbonyl)pyridine///3-Picolinic acid methyl ester///UNII-7B1AVU9DJN///NSC 13126///FEMA No. 3709///YNBADRVTZLEFNH-UHFFFAOYSA-N///EINECS 202-261-8///MFCD00006388///3-Carbomethoxypyridine///BRN 0113951///NCGC00159479-02///AI3-19241///WLN: T6NJ CVO1///DSSTox_CID_24471///DSSTox_RID_80253///DSSTox_GSID_44471///CAS-93-60-7///123574-61-8///Heat spray///3PyrCOOMe///Heat spray (TN)///Nicotinic acid methyl///ACMC-20aioj///PubChem11724///AC1Q5ZBZ///7B1AVU9DJN///Methyl nicotinate (USAN)///AC1L1O4J///SCHEMBL24566///M59203_ALDRICH///KSC274Q6R///W370908_ALDRICH///CHEMBL379845///ZINC1706///3-Picolinic acid  methyl ester///72420_FLUKA///BB_SC-6260",null,148703,{"$nulls":3},"C7H7NO2","HMDB29806","http://www.hmdb.ca/metabolites/HMDB29806",null,"InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"METHYL NICOTINATE","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",0,1,0,7151,"http://pubchem.ncbi.nlm.nih.gov/compound/7151","hmdb","METHYL NICOTINATE///93-60-7///Nikomet///Nicotinic acid methyl ester///Methylnicotinate///Nicometh///Methyl 3-pyridinecarboxylate///methyl pyridine-3-carboxylate///3-Pyridinecarboxylic acid, methyl ester///Methyl-nicotinate///Nicotinic acid, methyl ester///3-(Carbomethoxy)pyridine///m-(Methoxycarbonyl)pyridine///3-(Methoxycarbonyl)pyridine///3-Picolinic acid methyl ester///UNII-7B1AVU9DJN///NSC 13126///FEMA No. 3709///YNBADRVTZLEFNH-UHFFFAOYSA-N///EINECS 202-261-8///MFCD00006388///3-Carbomethoxypyridine///BRN 0113951///NCGC00159479-02///AI3-19241///WLN: T6NJ CVO1///DSSTox_CID_24471///DSSTox_RID_80253///DSSTox_GSID_44471///CAS-93-60-7///123574-61-8///Heat spray///3PyrCOOMe///Heat spray (TN)///Nicotinic acid methyl///ACMC-20aioj///PubChem11724///AC1Q5ZBZ///7B1AVU9DJN///Methyl nicotinate (USAN)///AC1L1O4J///SCHEMBL24566///M59203_ALDRICH///KSC274Q6R///W370908_ALDRICH///CHEMBL379845///ZINC1706///3-Picolinic acid  methyl ester///72420_FLUKA///BB_SC-6260",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.7445041,5145524,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039527893066406, 4867.30029296875), (55.935268402099609, 2798.536376953125), (56.965778350830078, 286942.34375), (58.389850616455078, 2616.207275390625), (62.379898071289062, 2896.20458984375), (65.039283752441406, 11832.3251953125), (67.042564392089844, 3418.994384765625), (67.055107116699219, 5726.25634765625), (68.050285339355469, 6963.51220703125), (70.06610107421875, 6358.49169921875), (78.034645080566406, 32708.78515625), (79.042366027832031, 3922.13232421875), (79.054969787597656, 4039.048828125), (79.142227172851562, 2568.285400390625), (80.050064086914062, 12042.12109375), (81.070556640625, 4121.39990234375), (85.722877502441406, 3080.37646484375), (91.055305480957031, 3324.845947265625), (92.050048828125, 14379.8154296875), (92.483047485351562, 3259.63232421875), (93.034072875976562, 4077.9091796875), (93.057952880859375, 4854.67431640625), (93.070343017578125, 2966.45263671875), (94.065361022949219, 5574.8076171875), (95.037117004394531, 12281.70703125), (95.049552917480469, 13844.845703125), (96.045028686523438, 343301.875), (97.048583984375, 9626.94140625), (97.991966247558594, 5432.48681640625), (106.02949523925781, 3128.519775390625), (106.30808258056641, 2932.88525390625), (108.04486846923828, 45282.1484375), (110.05340576171875, 5853.14794921875), (110.06055450439453, 113390.0625), (111.03179168701172, 11496.9599609375), (111.04463195800781, 51802.7734375), (112.09784698486328, 2863.287841796875), (117.13288116455078, 2989.8310546875), (120.04475402832031, 47722.4453125), (121.02877044677734, 93226.203125), (121.06488037109375, 5493.12646484375), (122.03617095947266, 5626.7666015625), (124.03965759277344, 121098.5703125), (124.08978271484375, 2794.8828125), (137.05023193359375, 3921.574462890625), (137.05961608886719, 27337.845703125), (137.09649658203125, 4363.77978515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RWZYAGGXGHYGMB-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.396391172579,"RWZYAGGXGHYGMB-UHFFFAOYSA-N",110602,"CHEBI:30754///CHEBI:16567","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30754///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16567","An aminobenzoic acid that is benzoic acid having a single amino substituent located at position 2. It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system.///An aminobenzoate that is the conjugate base of anthranilic acid, obtained by deprotonation of the carboxy group.","C7H7NO2","HMDB01123","http://www.hmdb.ca/metabolites/HMDB01123",null,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",null,"C00108","http://www.genome.jp/dbget-bin/www_bget?C00108",null,null,"ANTHRANILATE",137.047678464,"anthranilic acid","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",0,1,0,227,"http://pubchem.ncbi.nlm.nih.gov/compound/227","chebi///msmls///wikidata///metacyc///hmdb","anthranilic acid///2-aminobenzoic acid///o-aminobenzoic acid///118-92-3///anthranilate///o-Anthranilic acid///o-Carboxyaniline///2-Carboxyaniline///vitamin L1///Benzoic acid, 2-amino-///1-Amino-2-carboxybenzene///Carboxyaniline///2-amino-Benzoic acid///Vitamin L///Kyselina anthranilova///Kyselina o-aminobenzoova///Benzoic acid, o-amino-///NCI-C01730///Anthranate///Caswell No. 033G///Anthranic acid///o-Anthranilate///o-amino-Benzoate///2-amino-Benzoate///6-AMINOBENZOIC ACID///amino benzoic acid///anthranilic acid gr///Kyselina anthranilova [Czech]///2-Aminophenylacetate///o-Aminobenzoate///o-amino-Benzoic acid///2-amino benzoic acid///Benzoic acid, amino-///Kyselina o-aminobenzoova [Czech]///NSC 144///H-2-Abz-OH///CCRIS 49///BRN 0471803///UNII-0YS975XI6W///AI3-02408///CHEBI:30754///HSDB 1321///RWZYAGGXGHYGMB-UHFFFAOYSA-N///EINECS 204-287-5///SBB007560///NCGC00091175-01///DSSTox_CID_94///Cupric anthranilate///NSC 3937///DSSTox_RID_75363",null,110602,"CHEBI:30754///CHEBI:16567","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30754///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16567","An aminobenzoic acid that is benzoic acid having a single amino substituent located at position 2. It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system.///An aminobenzoate that is the conjugate base of anthranilic acid, obtained by deprotonation of the carboxy group.","C7H7NO2","HMDB01123","http://www.hmdb.ca/metabolites/HMDB01123",null,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",null,"C00108","http://www.genome.jp/dbget-bin/www_bget?C00108",null,null,"ANTHRANILATE",137.047678464,"anthranilic acid","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",0,1,0,227,"http://pubchem.ncbi.nlm.nih.gov/compound/227","chebi///msmls///wikidata///metacyc///hmdb","anthranilic acid///2-aminobenzoic acid///o-aminobenzoic acid///118-92-3///anthranilate///o-Anthranilic acid///o-Carboxyaniline///2-Carboxyaniline///vitamin L1///Benzoic acid, 2-amino-///1-Amino-2-carboxybenzene///Carboxyaniline///2-amino-Benzoic acid///Vitamin L///Kyselina anthranilova///Kyselina o-aminobenzoova///Benzoic acid, o-amino-///NCI-C01730///Anthranate///Caswell No. 033G///Anthranic acid///o-Anthranilate///o-amino-Benzoate///2-amino-Benzoate///6-AMINOBENZOIC ACID///amino benzoic acid///anthranilic acid gr///Kyselina anthranilova [Czech]///2-Aminophenylacetate///o-Aminobenzoate///o-amino-Benzoic acid///2-amino benzoic acid///Benzoic acid, amino-///Kyselina o-aminobenzoova [Czech]///NSC 144///H-2-Abz-OH///CCRIS 49///BRN 0471803///UNII-0YS975XI6W///AI3-02408///CHEBI:30754///HSDB 1321///RWZYAGGXGHYGMB-UHFFFAOYSA-N///EINECS 204-287-5///SBB007560///NCGC00091175-01///DSSTox_CID_94///Cupric anthranilate///NSC 3937///DSSTox_RID_75363",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.7445041,5145524,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039527893066406, 4867.30029296875), (55.935268402099609, 2798.536376953125), (56.965778350830078, 286942.34375), (58.389850616455078, 2616.207275390625), (62.379898071289062, 2896.20458984375), (65.039283752441406, 11832.3251953125), (67.042564392089844, 3418.994384765625), (67.055107116699219, 5726.25634765625), (68.050285339355469, 6963.51220703125), (70.06610107421875, 6358.49169921875), (78.034645080566406, 32708.78515625), (79.042366027832031, 3922.13232421875), (79.054969787597656, 4039.048828125), (79.142227172851562, 2568.285400390625), (80.050064086914062, 12042.12109375), (81.070556640625, 4121.39990234375), (85.722877502441406, 3080.37646484375), (91.055305480957031, 3324.845947265625), (92.050048828125, 14379.8154296875), (92.483047485351562, 3259.63232421875), (93.034072875976562, 4077.9091796875), (93.057952880859375, 4854.67431640625), (93.070343017578125, 2966.45263671875), (94.065361022949219, 5574.8076171875), (95.037117004394531, 12281.70703125), (95.049552917480469, 13844.845703125), (96.045028686523438, 343301.875), (97.048583984375, 9626.94140625), (97.991966247558594, 5432.48681640625), (106.02949523925781, 3128.519775390625), (106.30808258056641, 2932.88525390625), (108.04486846923828, 45282.1484375), (110.05340576171875, 5853.14794921875), (110.06055450439453, 113390.0625), (111.03179168701172, 11496.9599609375), (111.04463195800781, 51802.7734375), (112.09784698486328, 2863.287841796875), (117.13288116455078, 2989.8310546875), (120.04475402832031, 47722.4453125), (121.02877044677734, 93226.203125), (121.06488037109375, 5493.12646484375), (122.03617095947266, 5626.7666015625), (124.03965759277344, 121098.5703125), (124.08978271484375, 2794.8828125), (137.05023193359375, 3921.574462890625), (137.05961608886719, 27337.845703125), (137.09649658203125, 4363.77978515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RZOKQIPOABEQAM-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.301719622566,"RZOKQIPOABEQAM-UHFFFAOYSA-N",111356,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",{"$nulls":5},"CPD-9030",137.047678464,"6-Methylnicotinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",0,1,0,137860,"http://pubchem.ncbi.nlm.nih.gov/compound/137860","metacyc","6-Methylnicotinic acid///3222-47-7///6-Methylpyridine-3-carboxylic acid///6-methyl nicotinic acid///2-Methylpyridine-5-carboxylic acid///RZOKQIPOABEQAM-UHFFFAOYSA-N///2-Methyl-5-pyridinecarboxylic acid///2-Methyl-5-pyridine carboxylic acid///MFCD00006341///SBB006666///3-pyridinecarboxylic acid, 6-methyl-///6-Methylnicotinicacid///PubChem1218///6-methyl nicotinicacid///6-methylnicotinoic acid///ACMC-209hrw///6-methyl-nicotinic acid///AC1L3BJ1///KSC223I4N///SCHEMBL181465///284750_ALDRICH///AC1Q2P25///AC1Q2P26///Jsp005965///CTK1C3446///ZINC391224///5-CARBOXY-2-METHYLPYRIDINE///6-methyl-3-pyridinecarboxylic acid///ACT02455///STR05891///6- methylpyridine-3-carboxylic acid///ANW-27306///BBL001602///CM-204///FC0307///NSC527351///RW1137///STL110021///AKOS000265507///AB00723///AC-2544///CS20324///LS20541///MCULE-5464563726///NSC-527351///PS-3681///RP01107///AJ-21070///AK-29149///AM803692",null,111356,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",{"$nulls":5},"CPD-9030",137.047678464,"6-Methylnicotinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",0,1,0,137860,"http://pubchem.ncbi.nlm.nih.gov/compound/137860","metacyc","6-Methylnicotinic acid///3222-47-7///6-Methylpyridine-3-carboxylic acid///6-methyl nicotinic acid///2-Methylpyridine-5-carboxylic acid///RZOKQIPOABEQAM-UHFFFAOYSA-N///2-Methyl-5-pyridinecarboxylic acid///2-Methyl-5-pyridine carboxylic acid///MFCD00006341///SBB006666///3-pyridinecarboxylic acid, 6-methyl-///6-Methylnicotinicacid///PubChem1218///6-methyl nicotinicacid///6-methylnicotinoic acid///ACMC-209hrw///6-methyl-nicotinic acid///AC1L3BJ1///KSC223I4N///SCHEMBL181465///284750_ALDRICH///AC1Q2P25///AC1Q2P26///Jsp005965///CTK1C3446///ZINC391224///5-CARBOXY-2-METHYLPYRIDINE///6-methyl-3-pyridinecarboxylic acid///ACT02455///STR05891///6- methylpyridine-3-carboxylic acid///ANW-27306///BBL001602///CM-204///FC0307///NSC527351///RW1137///STL110021///AKOS000265507///AB00723///AC-2544///CS20324///LS20541///MCULE-5464563726///NSC-527351///PS-3681///RP01107///AJ-21070///AK-29149///AM803692",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.7445041,5145524,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039527893066406, 4867.30029296875), (55.935268402099609, 2798.536376953125), (56.965778350830078, 286942.34375), (58.389850616455078, 2616.207275390625), (62.379898071289062, 2896.20458984375), (65.039283752441406, 11832.3251953125), (67.042564392089844, 3418.994384765625), (67.055107116699219, 5726.25634765625), (68.050285339355469, 6963.51220703125), (70.06610107421875, 6358.49169921875), (78.034645080566406, 32708.78515625), (79.042366027832031, 3922.13232421875), (79.054969787597656, 4039.048828125), (79.142227172851562, 2568.285400390625), (80.050064086914062, 12042.12109375), (81.070556640625, 4121.39990234375), (85.722877502441406, 3080.37646484375), (91.055305480957031, 3324.845947265625), (92.050048828125, 14379.8154296875), (92.483047485351562, 3259.63232421875), (93.034072875976562, 4077.9091796875), (93.057952880859375, 4854.67431640625), (93.070343017578125, 2966.45263671875), (94.065361022949219, 5574.8076171875), (95.037117004394531, 12281.70703125), (95.049552917480469, 13844.845703125), (96.045028686523438, 343301.875), (97.048583984375, 9626.94140625), (97.991966247558594, 5432.48681640625), (106.02949523925781, 3128.519775390625), (106.30808258056641, 2932.88525390625), (108.04486846923828, 45282.1484375), (110.05340576171875, 5853.14794921875), (110.06055450439453, 113390.0625), (111.03179168701172, 11496.9599609375), (111.04463195800781, 51802.7734375), (112.09784698486328, 2863.287841796875), (117.13288116455078, 2989.8310546875), (120.04475402832031, 47722.4453125), (121.02877044677734, 93226.203125), (121.06488037109375, 5493.12646484375), (122.03617095947266, 5626.7666015625), (124.03965759277344, 121098.5703125), (124.08978271484375, 2794.8828125), (137.05023193359375, 3921.574462890625), (137.05961608886719, 27337.845703125), (137.09649658203125, 4363.77978515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PLAZTCDQAHEYBI-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.480375623389,"PLAZTCDQAHEYBI-UHFFFAOYSA-N",94455,"CHEBI:33098","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33098","A mononitrotoluene that is toluene carrying a nitro substituent at position 2.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",null,"C19597","http://www.genome.jp/dbget-bin/www_bget?C19597",null,null,"2-NITROTOLUENE",137.047678464,"2-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",0,1,0,6944,"http://pubchem.ncbi.nlm.nih.gov/compound/6944","chebi///wikidata///metacyc","2-Nitrotoluene///1-Methyl-2-nitrobenzene///O-NITROTOLUENE///88-72-2///o-Nitrotoluol///o-Methylnitrobenzene///Benzene, 1-methyl-2-nitro-///Toluene, o-nitro-///2-Methyl-1-nitrobenzene///2-Nitrotoluol///2-Methylnitrobenzene///Mononitrotoluene///1-methyl-2-nitro-benzene///Nitrotoluene, o-///NITROTOLUENE///Nitrotoluene, o-isomer///alpha-Methylnitrobenzene///NSC 9577///ONT///MLS001055384///CCRIS 1224///CHEBI:33098///HSDB 2189///PLAZTCDQAHEYBI-UHFFFAOYSA-N///EINECS 201-853-3///o-NT///SMR000677946///AI3-16311///DSSTox_CID_5791///DSSTox_RID_77923///DSSTox_GSID_25791///CAS-88-72-2///1321-12-6///57158-05-1///2-nitro toluene///Methylnitrobenzene///o-nitrophenylmethane///o-methyl nitrobenzene///2-methyl-nitrobenzene///o-NITRO TOLUENE///o-Nitrotoluene, liquid///ACMC-1BKHO///TOLUENE,2-NITRO///AC1L1NND///AC1Q5AUO///UNII-6Q9N88YIAY///cid_6944///WLN: WNR B1///6Q9N88YIAY///SCHEMBL26788",null,94455,"CHEBI:33098","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33098","A mononitrotoluene that is toluene carrying a nitro substituent at position 2.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",null,"C19597","http://www.genome.jp/dbget-bin/www_bget?C19597",null,null,"2-NITROTOLUENE",137.047678464,"2-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",0,1,0,6944,"http://pubchem.ncbi.nlm.nih.gov/compound/6944","chebi///wikidata///metacyc","2-Nitrotoluene///1-Methyl-2-nitrobenzene///O-NITROTOLUENE///88-72-2///o-Nitrotoluol///o-Methylnitrobenzene///Benzene, 1-methyl-2-nitro-///Toluene, o-nitro-///2-Methyl-1-nitrobenzene///2-Nitrotoluol///2-Methylnitrobenzene///Mononitrotoluene///1-methyl-2-nitro-benzene///Nitrotoluene, o-///NITROTOLUENE///Nitrotoluene, o-isomer///alpha-Methylnitrobenzene///NSC 9577///ONT///MLS001055384///CCRIS 1224///CHEBI:33098///HSDB 2189///PLAZTCDQAHEYBI-UHFFFAOYSA-N///EINECS 201-853-3///o-NT///SMR000677946///AI3-16311///DSSTox_CID_5791///DSSTox_RID_77923///DSSTox_GSID_25791///CAS-88-72-2///1321-12-6///57158-05-1///2-nitro toluene///Methylnitrobenzene///o-nitrophenylmethane///o-methyl nitrobenzene///2-methyl-nitrobenzene///o-NITRO TOLUENE///o-Nitrotoluene, liquid///ACMC-1BKHO///TOLUENE,2-NITRO///AC1L1NND///AC1Q5AUO///UNII-6Q9N88YIAY///cid_6944///WLN: WNR B1///6Q9N88YIAY///SCHEMBL26788",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.7445041,5145524,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039527893066406, 4867.30029296875), (55.935268402099609, 2798.536376953125), (56.965778350830078, 286942.34375), (58.389850616455078, 2616.207275390625), (62.379898071289062, 2896.20458984375), (65.039283752441406, 11832.3251953125), (67.042564392089844, 3418.994384765625), (67.055107116699219, 5726.25634765625), (68.050285339355469, 6963.51220703125), (70.06610107421875, 6358.49169921875), (78.034645080566406, 32708.78515625), (79.042366027832031, 3922.13232421875), (79.054969787597656, 4039.048828125), (79.142227172851562, 2568.285400390625), (80.050064086914062, 12042.12109375), (81.070556640625, 4121.39990234375), (85.722877502441406, 3080.37646484375), (91.055305480957031, 3324.845947265625), (92.050048828125, 14379.8154296875), (92.483047485351562, 3259.63232421875), (93.034072875976562, 4077.9091796875), (93.057952880859375, 4854.67431640625), (93.070343017578125, 2966.45263671875), (94.065361022949219, 5574.8076171875), (95.037117004394531, 12281.70703125), (95.049552917480469, 13844.845703125), (96.045028686523438, 343301.875), (97.048583984375, 9626.94140625), (97.991966247558594, 5432.48681640625), (106.02949523925781, 3128.519775390625), (106.30808258056641, 2932.88525390625), (108.04486846923828, 45282.1484375), (110.05340576171875, 5853.14794921875), (110.06055450439453, 113390.0625), (111.03179168701172, 11496.9599609375), (111.04463195800781, 51802.7734375), (112.09784698486328, 2863.287841796875), (117.13288116455078, 2989.8310546875), (120.04475402832031, 47722.4453125), (121.02877044677734, 93226.203125), (121.06488037109375, 5493.12646484375), (122.03617095947266, 5626.7666015625), (124.03965759277344, 121098.5703125), (124.08978271484375, 2794.8828125), (137.05023193359375, 3921.574462890625), (137.05961608886719, 27337.845703125), (137.09649658203125, 4363.77978515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DCGLLVNYKPKJDK-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.553999762739,"DCGLLVNYKPKJDK-UHFFFAOYSA-N",173706,null,null,"No description","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Untitled","InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N",0,0,0,{"$nulls":5},173706,null,null,"No description","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Untitled","InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N",0,0,0,{"$nulls":5},704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.7445041,5145524,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039527893066406, 4867.30029296875), (55.935268402099609, 2798.536376953125), (56.965778350830078, 286942.34375), (58.389850616455078, 2616.207275390625), (62.379898071289062, 2896.20458984375), (65.039283752441406, 11832.3251953125), (67.042564392089844, 3418.994384765625), (67.055107116699219, 5726.25634765625), (68.050285339355469, 6963.51220703125), (70.06610107421875, 6358.49169921875), (78.034645080566406, 32708.78515625), (79.042366027832031, 3922.13232421875), (79.054969787597656, 4039.048828125), (79.142227172851562, 2568.285400390625), (80.050064086914062, 12042.12109375), (81.070556640625, 4121.39990234375), (85.722877502441406, 3080.37646484375), (91.055305480957031, 3324.845947265625), (92.050048828125, 14379.8154296875), (92.483047485351562, 3259.63232421875), (93.034072875976562, 4077.9091796875), (93.057952880859375, 4854.67431640625), (93.070343017578125, 2966.45263671875), (94.065361022949219, 5574.8076171875), (95.037117004394531, 12281.70703125), (95.049552917480469, 13844.845703125), (96.045028686523438, 343301.875), (97.048583984375, 9626.94140625), (97.991966247558594, 5432.48681640625), (106.02949523925781, 3128.519775390625), (106.30808258056641, 2932.88525390625), (108.04486846923828, 45282.1484375), (110.05340576171875, 5853.14794921875), (110.06055450439453, 113390.0625), (111.03179168701172, 11496.9599609375), (111.04463195800781, 51802.7734375), (112.09784698486328, 2863.287841796875), (117.13288116455078, 2989.8310546875), (120.04475402832031, 47722.4453125), (121.02877044677734, 93226.203125), (121.06488037109375, 5493.12646484375), (122.03617095947266, 5626.7666015625), (124.03965759277344, 121098.5703125), (124.08978271484375, 2794.8828125), (137.05023193359375, 3921.574462890625), (137.05961608886719, 27337.845703125), (137.09649658203125, 4363.77978515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XFDUHJPVQKIXHO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.33713402767,"XFDUHJPVQKIXHO-UHFFFAOYSA-N",140109,"CHEBI:42682///CHEBI:30761","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42682///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30761","An aminobenzoic acid carrying an amino group at position 3.","C7H7NO2","HMDB01891","http://www.hmdb.ca/metabolites/HMDB01891",null,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14885",137.047678464,"3-AMINOBENZOIC ACID","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",0,1,0,7419,"http://pubchem.ncbi.nlm.nih.gov/compound/7419","chebi///wikidata///metacyc///hmdb","3-AMINOBENZOIC ACID///99-05-8///m-Aminobenzoic acid///m-Carboxyaniline///3-Carboxyaniline///Benzoic acid, 3-amino-///Benzoic acid, m-amino-///Aniline-3-carboxylic acid///MABA///M-Amonibenzoate///m-Aminobenzoesaeure///3-AminobenzoicAcid///3-Aminobenzoesaeure///M-Amonibenzoic acid///meta-aminobenzoic acid///Aniline-3-carboxylate///3-Amino-Benzoic Acid///UNII-G2X3B3O37U///CHEMBL307782///CHEBI:42682///XFDUHJPVQKIXHO-UHFFFAOYSA-N///EINECS 202-724-4///MFCD00007795///NSC 15012///SBB028148///BRN 0471603///AI3-04707///GAB///SMR000059135///m-amino benzoic acid///3-amino benzoic acid///3-anilinecarboxylic acid///AC1L1OPY///WLN: ZR CVQ///Oprea1_172994///SCHEMBL27648///KSC201Q0P///MLS000069458///MLS001076476///127671_ALDRICH///AC1Q51F5///G2X3B3O37U///06920_FLUKA///HMDB01891///HMS2236H06///HMS3369J18///ZINC388179///ACMC-209794///NSC15012///STR00672",null,140109,"CHEBI:42682///CHEBI:30761","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42682///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30761","An aminobenzoic acid carrying an amino group at position 3.","C7H7NO2","HMDB01891","http://www.hmdb.ca/metabolites/HMDB01891",null,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14885",137.047678464,"3-AMINOBENZOIC ACID","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",0,1,0,7419,"http://pubchem.ncbi.nlm.nih.gov/compound/7419","chebi///wikidata///metacyc///hmdb","3-AMINOBENZOIC ACID///99-05-8///m-Aminobenzoic acid///m-Carboxyaniline///3-Carboxyaniline///Benzoic acid, 3-amino-///Benzoic acid, m-amino-///Aniline-3-carboxylic acid///MABA///M-Amonibenzoate///m-Aminobenzoesaeure///3-AminobenzoicAcid///3-Aminobenzoesaeure///M-Amonibenzoic acid///meta-aminobenzoic acid///Aniline-3-carboxylate///3-Amino-Benzoic Acid///UNII-G2X3B3O37U///CHEMBL307782///CHEBI:42682///XFDUHJPVQKIXHO-UHFFFAOYSA-N///EINECS 202-724-4///MFCD00007795///NSC 15012///SBB028148///BRN 0471603///AI3-04707///GAB///SMR000059135///m-amino benzoic acid///3-amino benzoic acid///3-anilinecarboxylic acid///AC1L1OPY///WLN: ZR CVQ///Oprea1_172994///SCHEMBL27648///KSC201Q0P///MLS000069458///MLS001076476///127671_ALDRICH///AC1Q51F5///G2X3B3O37U///06920_FLUKA///HMDB01891///HMS2236H06///HMS3369J18///ZINC388179///ACMC-209794///NSC15012///STR00672",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.7445041,5145524,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039527893066406, 4867.30029296875), (55.935268402099609, 2798.536376953125), (56.965778350830078, 286942.34375), (58.389850616455078, 2616.207275390625), (62.379898071289062, 2896.20458984375), (65.039283752441406, 11832.3251953125), (67.042564392089844, 3418.994384765625), (67.055107116699219, 5726.25634765625), (68.050285339355469, 6963.51220703125), (70.06610107421875, 6358.49169921875), (78.034645080566406, 32708.78515625), (79.042366027832031, 3922.13232421875), (79.054969787597656, 4039.048828125), (79.142227172851562, 2568.285400390625), (80.050064086914062, 12042.12109375), (81.070556640625, 4121.39990234375), (85.722877502441406, 3080.37646484375), (91.055305480957031, 3324.845947265625), (92.050048828125, 14379.8154296875), (92.483047485351562, 3259.63232421875), (93.034072875976562, 4077.9091796875), (93.057952880859375, 4854.67431640625), (93.070343017578125, 2966.45263671875), (94.065361022949219, 5574.8076171875), (95.037117004394531, 12281.70703125), (95.049552917480469, 13844.845703125), (96.045028686523438, 343301.875), (97.048583984375, 9626.94140625), (97.991966247558594, 5432.48681640625), (106.02949523925781, 3128.519775390625), (106.30808258056641, 2932.88525390625), (108.04486846923828, 45282.1484375), (110.05340576171875, 5853.14794921875), (110.06055450439453, 113390.0625), (111.03179168701172, 11496.9599609375), (111.04463195800781, 51802.7734375), (112.09784698486328, 2863.287841796875), (117.13288116455078, 2989.8310546875), (120.04475402832031, 47722.4453125), (121.02877044677734, 93226.203125), (121.06488037109375, 5493.12646484375), (122.03617095947266, 5626.7666015625), (124.03965759277344, 121098.5703125), (124.08978271484375, 2794.8828125), (137.05023193359375, 3921.574462890625), (137.05961608886719, 27337.845703125), (137.09649658203125, 4363.77978515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PWXJULSLLONQHY-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.452684297301,"PWXJULSLLONQHY-UHFFFAOYSA-N",97441,"CHEBI:52496","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52496",null,"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Phenylcarbamic acid","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",0,1,0,10392,"http://pubchem.ncbi.nlm.nih.gov/compound/10392","chebi","Phenylcarbamic acid///Carbanilic acid///Carbanilsaeure///Phenylcarbamidsaeure///n-carboxyaniline///N-Phenylformohydroxamic acid///N-Hydroxy-N-phenylformamide///CCRIS 5135///Formamide, N-hydroxy-N-phenyl-///501-82-6///FORMOHYDROXAMIC ACID, N-PHENYL-///BRN 2081248///phenyl-carbamic acid///Carbamic acid, phenyl-///Carbamic acid,N-phenyl-///AC1L1V3N///AC1Q5WW9///SCHEMBL7634///N-PHENYLCARBAMIC ACID///UNII-M19U56546G///CHEBI:52496///CTK4J2222///PWXJULSLLONQHY-UHFFFAOYSA-N///AR-1K6583///M19U56546G///LS-69721///OR256673///OR274355///0-15-00-00008 (Beilstein Handbook Reference)",null,97441,"CHEBI:52496","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52496",null,"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Phenylcarbamic acid","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",0,1,0,10392,"http://pubchem.ncbi.nlm.nih.gov/compound/10392","chebi","Phenylcarbamic acid///Carbanilic acid///Carbanilsaeure///Phenylcarbamidsaeure///n-carboxyaniline///N-Phenylformohydroxamic acid///N-Hydroxy-N-phenylformamide///CCRIS 5135///Formamide, N-hydroxy-N-phenyl-///501-82-6///FORMOHYDROXAMIC ACID, N-PHENYL-///BRN 2081248///phenyl-carbamic acid///Carbamic acid, phenyl-///Carbamic acid,N-phenyl-///AC1L1V3N///AC1Q5WW9///SCHEMBL7634///N-PHENYLCARBAMIC ACID///UNII-M19U56546G///CHEBI:52496///CTK4J2222///PWXJULSLLONQHY-UHFFFAOYSA-N///AR-1K6583///M19U56546G///LS-69721///OR256673///OR274355///0-15-00-00008 (Beilstein Handbook Reference)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.7445041,5145524,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039527893066406, 4867.30029296875), (55.935268402099609, 2798.536376953125), (56.965778350830078, 286942.34375), (58.389850616455078, 2616.207275390625), (62.379898071289062, 2896.20458984375), (65.039283752441406, 11832.3251953125), (67.042564392089844, 3418.994384765625), (67.055107116699219, 5726.25634765625), (68.050285339355469, 6963.51220703125), (70.06610107421875, 6358.49169921875), (78.034645080566406, 32708.78515625), (79.042366027832031, 3922.13232421875), (79.054969787597656, 4039.048828125), (79.142227172851562, 2568.285400390625), (80.050064086914062, 12042.12109375), (81.070556640625, 4121.39990234375), (85.722877502441406, 3080.37646484375), (91.055305480957031, 3324.845947265625), (92.050048828125, 14379.8154296875), (92.483047485351562, 3259.63232421875), (93.034072875976562, 4077.9091796875), (93.057952880859375, 4854.67431640625), (93.070343017578125, 2966.45263671875), (94.065361022949219, 5574.8076171875), (95.037117004394531, 12281.70703125), (95.049552917480469, 13844.845703125), (96.045028686523438, 343301.875), (97.048583984375, 9626.94140625), (97.991966247558594, 5432.48681640625), (106.02949523925781, 3128.519775390625), (106.30808258056641, 2932.88525390625), (108.04486846923828, 45282.1484375), (110.05340576171875, 5853.14794921875), (110.06055450439453, 113390.0625), (111.03179168701172, 11496.9599609375), (111.04463195800781, 51802.7734375), (112.09784698486328, 2863.287841796875), (117.13288116455078, 2989.8310546875), (120.04475402832031, 47722.4453125), (121.02877044677734, 93226.203125), (121.06488037109375, 5493.12646484375), (122.03617095947266, 5626.7666015625), (124.03965759277344, 121098.5703125), (124.08978271484375, 2794.8828125), (137.05023193359375, 3921.574462890625), (137.05961608886719, 27337.845703125), (137.09649658203125, 4363.77978515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BPSNETAIJADFTO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.37328100996,"BPSNETAIJADFTO-UHFFFAOYSA-N",11062,{"$nulls":3},"C7H7NO2","HMDB60722","http://www.hmdb.ca/metabolites/HMDB60722",null,"InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"2-(pyridin-2-yl)acetic acid","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",0,1,0,85318,"http://pubchem.ncbi.nlm.nih.gov/compound/85318","hmdb","2-(pyridin-2-yl)acetic acid///13115-43-0///2-Pyridineacetic acid///2-PYRIDYLACETIC ACID///BPSNETAIJADFTO-UHFFFAOYSA-N///2-pyridyl-acetic acid///pyridine-2-acetic acid///pyridin-2-ylacetic acid///(2-pyridyl)-acetic acid///pyridin-2-yl-acetic acid///2-Pyridinylacetic acid #///2-PYRIDYLACETICACID///pyridine-2-yl-acetic acid///(pyridin-2-yl)acetic acid///2-pyridin-2-ylacetic acid///AC1Q5VK9///2-(2-pyridinyl)acetic acid///SCHEMBL21298///AC1Q752C///2-(pyridin-2-yl)-acetic acid///CHEMBL1801660///UNII-13Z7401TV3///ZINC156530///AC1L3989///ANW-52566///AR-1E5287///AKOS000200429///13Z7401TV3///MCULE-6540788884///QC-1763///RP01106///TRA0035732///AJ-13833///AK-89545///BC653678///HE030327///HE274649///SC-20933///AB0039873///DB-050624///KB-175297///TX-016523///AM20050758///ST24027662///Y7391///A23992///W-205336///F1967-3208///2-(2-Pyridyl)acetic acid;Pyridine-2-acetic acid;2-Pyridylacetic acid",null,11062,{"$nulls":3},"C7H7NO2","HMDB60722","http://www.hmdb.ca/metabolites/HMDB60722",null,"InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"2-(pyridin-2-yl)acetic acid","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",0,1,0,85318,"http://pubchem.ncbi.nlm.nih.gov/compound/85318","hmdb","2-(pyridin-2-yl)acetic acid///13115-43-0///2-Pyridineacetic acid///2-PYRIDYLACETIC ACID///BPSNETAIJADFTO-UHFFFAOYSA-N///2-pyridyl-acetic acid///pyridine-2-acetic acid///pyridin-2-ylacetic acid///(2-pyridyl)-acetic acid///pyridin-2-yl-acetic acid///2-Pyridinylacetic acid #///2-PYRIDYLACETICACID///pyridine-2-yl-acetic acid///(pyridin-2-yl)acetic acid///2-pyridin-2-ylacetic acid///AC1Q5VK9///2-(2-pyridinyl)acetic acid///SCHEMBL21298///AC1Q752C///2-(pyridin-2-yl)-acetic acid///CHEMBL1801660///UNII-13Z7401TV3///ZINC156530///AC1L3989///ANW-52566///AR-1E5287///AKOS000200429///13Z7401TV3///MCULE-6540788884///QC-1763///RP01106///TRA0035732///AJ-13833///AK-89545///BC653678///HE030327///HE274649///SC-20933///AB0039873///DB-050624///KB-175297///TX-016523///AM20050758///ST24027662///Y7391///A23992///W-205336///F1967-3208///2-(2-Pyridyl)acetic acid;Pyridine-2-acetic acid;2-Pyridylacetic acid",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.7445041,5145524,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039527893066406, 4867.30029296875), (55.935268402099609, 2798.536376953125), (56.965778350830078, 286942.34375), (58.389850616455078, 2616.207275390625), (62.379898071289062, 2896.20458984375), (65.039283752441406, 11832.3251953125), (67.042564392089844, 3418.994384765625), (67.055107116699219, 5726.25634765625), (68.050285339355469, 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(111.03179168701172, 11496.9599609375), (111.04463195800781, 51802.7734375), (112.09784698486328, 2863.287841796875), (117.13288116455078, 2989.8310546875), (120.04475402832031, 47722.4453125), (121.02877044677734, 93226.203125), (121.06488037109375, 5493.12646484375), (122.03617095947266, 5626.7666015625), (124.03965759277344, 121098.5703125), (124.08978271484375, 2794.8828125), (137.05023193359375, 3921.574462890625), (137.05961608886719, 27337.845703125), (137.09649658203125, 4363.77978515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GFCNBJDXQMZOOC-AATRIKPKSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.420445814882,"GFCNBJDXQMZOOC-AATRIKPKSA-N",34429,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",{"$nulls":5},"SALICYLALDOXIME",137.047678464,"Salicylaldoxime","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H","GFCNBJDXQMZOOC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",0,1,0,5359280,"http://pubchem.ncbi.nlm.nih.gov/compound/5359280","wikidata///metacyc","Salicylaldoxime///Saldox///Salicylaldehydoxime///o-Hydroxybenzaldoxime///2-Hydroxybenzaldoxime///2-Hydroxybenzaldehyde oxime///Benzaldehyde, 2-hydroxy-, oxime///o-Hydroxybenzaldehyde oxime///Salicylaldehyde oxime///(2-Hydroxyphenylmethylene)azanol///NSC 5057///UNII-2QTV2A0T5Q///2QTV2A0T5Q///SALICYLALDEHYDE, OXIME///2-[(hydroxyimino)methyl]phenol///94-67-7///EINECS 202-353-8///BRN 1859881///AI3-10566///2-((hydroxyimino)methyl)phenol///ORIHZIZPTZTNCU-UHFFFAOYSA-N///ORIHZIZPTZTNCU-VMPITWQZSA-N///AC1NSDY3///84172_ALDRICH///SCHEMBL133728///SCHEMBL135614///ARONIS013932///SCHEMBL2596948///84172_FLUKA///(1Z)-2-hydroxybenzaldehyde oxime///MFCD00002120///SBB080181///2-[(1E)-(hydroxyimino)methyl]phenol///AKOS000119903///ZINC100199383///LS-144131///ST45050637///X6796///C-4384///1-08-00-00520 (Beilstein Handbook Reference)///T5666487///(6E)-6-[(hydroxyamino)methylidene]cyclohexa-2,4-dien-1-one",null,34429,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",{"$nulls":5},"SALICYLALDOXIME",137.047678464,"Salicylaldoxime","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H","GFCNBJDXQMZOOC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",0,1,0,5359280,"http://pubchem.ncbi.nlm.nih.gov/compound/5359280","wikidata///metacyc","Salicylaldoxime///Saldox///Salicylaldehydoxime///o-Hydroxybenzaldoxime///2-Hydroxybenzaldoxime///2-Hydroxybenzaldehyde oxime///Benzaldehyde, 2-hydroxy-, oxime///o-Hydroxybenzaldehyde oxime///Salicylaldehyde oxime///(2-Hydroxyphenylmethylene)azanol///NSC 5057///UNII-2QTV2A0T5Q///2QTV2A0T5Q///SALICYLALDEHYDE, OXIME///2-[(hydroxyimino)methyl]phenol///94-67-7///EINECS 202-353-8///BRN 1859881///AI3-10566///2-((hydroxyimino)methyl)phenol///ORIHZIZPTZTNCU-UHFFFAOYSA-N///ORIHZIZPTZTNCU-VMPITWQZSA-N///AC1NSDY3///84172_ALDRICH///SCHEMBL133728///SCHEMBL135614///ARONIS013932///SCHEMBL2596948///84172_FLUKA///(1Z)-2-hydroxybenzaldehyde oxime///MFCD00002120///SBB080181///2-[(1E)-(hydroxyimino)methyl]phenol///AKOS000119903///ZINC100199383///LS-144131///ST45050637///X6796///C-4384///1-08-00-00520 (Beilstein Handbook Reference)///T5666487///(6E)-6-[(hydroxyamino)methylidene]cyclohexa-2,4-dien-1-one",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.7445041,5145524,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039527893066406, 4867.30029296875), (55.935268402099609, 2798.536376953125), (56.965778350830078, 286942.34375), (58.389850616455078, 2616.207275390625), (62.379898071289062, 2896.20458984375), (65.039283752441406, 11832.3251953125), (67.042564392089844, 3418.994384765625), (67.055107116699219, 5726.25634765625), (68.050285339355469, 6963.51220703125), (70.06610107421875, 6358.49169921875), (78.034645080566406, 32708.78515625), (79.042366027832031, 3922.13232421875), (79.054969787597656, 4039.048828125), (79.142227172851562, 2568.285400390625), (80.050064086914062, 12042.12109375), (81.070556640625, 4121.39990234375), (85.722877502441406, 3080.37646484375), (91.055305480957031, 3324.845947265625), (92.050048828125, 14379.8154296875), (92.483047485351562, 3259.63232421875), (93.034072875976562, 4077.9091796875), (93.057952880859375, 4854.67431640625), (93.070343017578125, 2966.45263671875), (94.065361022949219, 5574.8076171875), (95.037117004394531, 12281.70703125), (95.049552917480469, 13844.845703125), (96.045028686523438, 343301.875), (97.048583984375, 9626.94140625), (97.991966247558594, 5432.48681640625), (106.02949523925781, 3128.519775390625), (106.30808258056641, 2932.88525390625), (108.04486846923828, 45282.1484375), (110.05340576171875, 5853.14794921875), (110.06055450439453, 113390.0625), (111.03179168701172, 11496.9599609375), (111.04463195800781, 51802.7734375), (112.09784698486328, 2863.287841796875), (117.13288116455078, 2989.8310546875), (120.04475402832031, 47722.4453125), (121.02877044677734, 93226.203125), (121.06488037109375, 5493.12646484375), (122.03617095947266, 5626.7666015625), (124.03965759277344, 121098.5703125), (124.08978271484375, 2794.8828125), (137.05023193359375, 3921.574462890625), (137.05961608886719, 27337.845703125), (137.09649658203125, 4363.77978515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BHLZAJPXLXRFAO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.493515959822,"BHLZAJPXLXRFAO-UHFFFAOYSA-N",9002,"CHEBI:20550","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:20550","A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen para- to the hydroxy group is substituted by an amino group.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"5-Aminosalicylaldehyde","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",0,1,0,9543212,"http://pubchem.ncbi.nlm.nih.gov/compound/9543212","chebi","5-Aminosalicylaldehyde///5-Amino-2-hydroxybenzaldehyde///Benzaldehyde, 5-amino-2-hydroxy-///5-AMINO SALICYLALDEHYDE///58186-71-3///2-Hydroxy-5-aminobenzaldehyde///SCHEMBL6380412///CHEBI:20550///CTK1F0323///BHLZAJPXLXRFAO-UHFFFAOYSA-N///SBB065213///ZINC38788649///AKOS006342430///MB01352///OR288998///BB 0262665///I01-7307",null,9002,"CHEBI:20550","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:20550","A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen para- to the hydroxy group is substituted by an amino group.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"5-Aminosalicylaldehyde","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",0,1,0,9543212,"http://pubchem.ncbi.nlm.nih.gov/compound/9543212","chebi","5-Aminosalicylaldehyde///5-Amino-2-hydroxybenzaldehyde///Benzaldehyde, 5-amino-2-hydroxy-///5-AMINO SALICYLALDEHYDE///58186-71-3///2-Hydroxy-5-aminobenzaldehyde///SCHEMBL6380412///CHEBI:20550///CTK1F0323///BHLZAJPXLXRFAO-UHFFFAOYSA-N///SBB065213///ZINC38788649///AKOS006342430///MB01352///OR288998///BB 0262665///I01-7307",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.7445041,5145524,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039527893066406, 4867.30029296875), (55.935268402099609, 2798.536376953125), (56.965778350830078, 286942.34375), (58.389850616455078, 2616.207275390625), (62.379898071289062, 2896.20458984375), (65.039283752441406, 11832.3251953125), (67.042564392089844, 3418.994384765625), (67.055107116699219, 5726.25634765625), (68.050285339355469, 6963.51220703125), (70.06610107421875, 6358.49169921875), (78.034645080566406, 32708.78515625), (79.042366027832031, 3922.13232421875), (79.054969787597656, 4039.048828125), (79.142227172851562, 2568.285400390625), (80.050064086914062, 12042.12109375), (81.070556640625, 4121.39990234375), (85.722877502441406, 3080.37646484375), (91.055305480957031, 3324.845947265625), (92.050048828125, 14379.8154296875), (92.483047485351562, 3259.63232421875), (93.034072875976562, 4077.9091796875), (93.057952880859375, 4854.67431640625), (93.070343017578125, 2966.45263671875), (94.065361022949219, 5574.8076171875), (95.037117004394531, 12281.70703125), (95.049552917480469, 13844.845703125), (96.045028686523438, 343301.875), (97.048583984375, 9626.94140625), (97.991966247558594, 5432.48681640625), (106.02949523925781, 3128.519775390625), (106.30808258056641, 2932.88525390625), (108.04486846923828, 45282.1484375), (110.05340576171875, 5853.14794921875), (110.06055450439453, 113390.0625), (111.03179168701172, 11496.9599609375), (111.04463195800781, 51802.7734375), (112.09784698486328, 2863.287841796875), (117.13288116455078, 2989.8310546875), (120.04475402832031, 47722.4453125), (121.02877044677734, 93226.203125), (121.06488037109375, 5493.12646484375), (122.03617095947266, 5626.7666015625), (124.03965759277344, 121098.5703125), (124.08978271484375, 2794.8828125), (137.05023193359375, 3921.574462890625), (137.05961608886719, 27337.845703125), (137.09649658203125, 4363.77978515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HWMYXZFRJDEBKC-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.301633761645,"HWMYXZFRJDEBKC-UHFFFAOYSA-N",45313,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",{"$nulls":5},"CPD-9149",137.047678464,"5-Methylpicolinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",0,1,0,199575,"http://pubchem.ncbi.nlm.nih.gov/compound/199575","metacyc","5-Methylpicolinic acid///5-Methylpyridine-2-carboxylic acid///4434-13-3///5-Methyl-2-pyridinecarboxylic acid///Picolinic acid, 5-methyl-///5-Methylpyridine-2-carboxylicacid///SBB052876///2-Pyridinecarboxylic acid, 5-methyl-///BRN 0112043///5-methylpicolic acid///PubChem22648///ACMC-1AO0V///AC1L57NP///5-METHYLPICOLINICACID///SCHEMBL82620///CTK1D5971///HWMYXZFRJDEBKC-UHFFFAOYSA-N///ACT03808///ZINC2383150///5-methyl-pyridine-2-carboxylic acid///2-Pyridinecarboxylicacid, 5-methyl-///ANW-30092///MFCD01704358///AKOS012258416///AB09798///CG-0700///CM-1305///CS10458///MCULE-3552865301///RP01111///AC-14309///AJ-34942///AK-27814///BC207540///BR-27814///HE030322///KB-43823///SC-28824///SY013189///AB0003725///DB-013296///LS-109683///ST2412107///TR-017071///4CH-006680///AM20070237///FT-0647493///W6322///2-Pyridinecarboxylic acid, 5-methyl- (9CI)///M67425///S-3995///5-22-02-00333 (Beilstein Handbook Reference)///I02-0937",null,45313,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",{"$nulls":5},"CPD-9149",137.047678464,"5-Methylpicolinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",0,1,0,199575,"http://pubchem.ncbi.nlm.nih.gov/compound/199575","metacyc","5-Methylpicolinic acid///5-Methylpyridine-2-carboxylic acid///4434-13-3///5-Methyl-2-pyridinecarboxylic acid///Picolinic acid, 5-methyl-///5-Methylpyridine-2-carboxylicacid///SBB052876///2-Pyridinecarboxylic acid, 5-methyl-///BRN 0112043///5-methylpicolic acid///PubChem22648///ACMC-1AO0V///AC1L57NP///5-METHYLPICOLINICACID///SCHEMBL82620///CTK1D5971///HWMYXZFRJDEBKC-UHFFFAOYSA-N///ACT03808///ZINC2383150///5-methyl-pyridine-2-carboxylic acid///2-Pyridinecarboxylicacid, 5-methyl-///ANW-30092///MFCD01704358///AKOS012258416///AB09798///CG-0700///CM-1305///CS10458///MCULE-3552865301///RP01111///AC-14309///AJ-34942///AK-27814///BC207540///BR-27814///HE030322///KB-43823///SC-28824///SY013189///AB0003725///DB-013296///LS-109683///ST2412107///TR-017071///4CH-006680///AM20070237///FT-0647493///W6322///2-Pyridinecarboxylic acid, 5-methyl- (9CI)///M67425///S-3995///5-22-02-00333 (Beilstein Handbook Reference)///I02-0937",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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(111.03179168701172, 11496.9599609375), (111.04463195800781, 51802.7734375), (112.09784698486328, 2863.287841796875), (117.13288116455078, 2989.8310546875), (120.04475402832031, 47722.4453125), (121.02877044677734, 93226.203125), (121.06488037109375, 5493.12646484375), (122.03617095947266, 5626.7666015625), (124.03965759277344, 121098.5703125), (124.08978271484375, 2794.8828125), (137.05023193359375, 3921.574462890625), (137.05961608886719, 27337.845703125), (137.09649658203125, 4363.77978515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QXSAKPUBHTZHKW-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.451391071696,"QXSAKPUBHTZHKW-UHFFFAOYSA-N",104153,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",{"$nulls":5},"CPD-17684",137.047678464,"4-Hydroxybenzamide","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",0,1,0,65052,"http://pubchem.ncbi.nlm.nih.gov/compound/65052","metacyc","4-Hydroxybenzamide///619-57-8///p-Hydroxybenzamide///Benzamide, 4-hydroxy-///4-Hydroxy-benzamide///CHEMBL123617///QXSAKPUBHTZHKW-UHFFFAOYSA-N///4-hydroxy benzamide///SBB058350///4-Hydroxybenzamide (p-Hydroxybenzamide)///41911-58-4///1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-HYDROXYPHENYL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE///4-oxidanylbenzamide///ZINC00157088///ACMC-1APVC///para-hydroxybenzoic amide///p-Hydroxyphenyl acetamide///AC1Q4ZDX///para-hydroxy benzoic amide///AC1L22HG///UNII-9OU5YD093J///Oprea1_692786///SCHEMBL162830///270253_ALDRICH///9OU5YD093J///SCHEMBL10792133///CTK2F7050///ZINC157088///EINECS 210-602-7///4-HYDROXY-BENZOIC ACID,AMIDE///ANW-34012///BDBM50106201///MFCD00007997///NSC524134///AKOS000121433///MCULE-2259075244///NSC 524134///NSC-524134///AJ-14878///AK-64212///AK151255///AN-46664///BC219028///KB-86414///OR000776///OR269360///ZB006549///AB1004383///AI3-15540///DB-054032",null,104153,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",{"$nulls":5},"CPD-17684",137.047678464,"4-Hydroxybenzamide","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",0,1,0,65052,"http://pubchem.ncbi.nlm.nih.gov/compound/65052","metacyc","4-Hydroxybenzamide///619-57-8///p-Hydroxybenzamide///Benzamide, 4-hydroxy-///4-Hydroxy-benzamide///CHEMBL123617///QXSAKPUBHTZHKW-UHFFFAOYSA-N///4-hydroxy benzamide///SBB058350///4-Hydroxybenzamide (p-Hydroxybenzamide)///41911-58-4///1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-HYDROXYPHENYL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE///4-oxidanylbenzamide///ZINC00157088///ACMC-1APVC///para-hydroxybenzoic amide///p-Hydroxyphenyl acetamide///AC1Q4ZDX///para-hydroxy benzoic amide///AC1L22HG///UNII-9OU5YD093J///Oprea1_692786///SCHEMBL162830///270253_ALDRICH///9OU5YD093J///SCHEMBL10792133///CTK2F7050///ZINC157088///EINECS 210-602-7///4-HYDROXY-BENZOIC ACID,AMIDE///ANW-34012///BDBM50106201///MFCD00007997///NSC524134///AKOS000121433///MCULE-2259075244///NSC 524134///NSC-524134///AJ-14878///AK-64212///AK151255///AN-46664///BC219028///KB-86414///OR000776///OR269360///ZB006549///AB1004383///AI3-15540///DB-054032",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.7445041,5145524,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039527893066406, 4867.30029296875), (55.935268402099609, 2798.536376953125), (56.965778350830078, 286942.34375), (58.389850616455078, 2616.207275390625), (62.379898071289062, 2896.20458984375), (65.039283752441406, 11832.3251953125), (67.042564392089844, 3418.994384765625), (67.055107116699219, 5726.25634765625), (68.050285339355469, 6963.51220703125), (70.06610107421875, 6358.49169921875), (78.034645080566406, 32708.78515625), (79.042366027832031, 3922.13232421875), (79.054969787597656, 4039.048828125), (79.142227172851562, 2568.285400390625), (80.050064086914062, 12042.12109375), (81.070556640625, 4121.39990234375), (85.722877502441406, 3080.37646484375), (91.055305480957031, 3324.845947265625), (92.050048828125, 14379.8154296875), (92.483047485351562, 3259.63232421875), (93.034072875976562, 4077.9091796875), (93.057952880859375, 4854.67431640625), (93.070343017578125, 2966.45263671875), (94.065361022949219, 5574.8076171875), (95.037117004394531, 12281.70703125), (95.049552917480469, 13844.845703125), (96.045028686523438, 343301.875), (97.048583984375, 9626.94140625), (97.991966247558594, 5432.48681640625), (106.02949523925781, 3128.519775390625), (106.30808258056641, 2932.88525390625), (108.04486846923828, 45282.1484375), (110.05340576171875, 5853.14794921875), (110.06055450439453, 113390.0625), (111.03179168701172, 11496.9599609375), (111.04463195800781, 51802.7734375), (112.09784698486328, 2863.287841796875), (117.13288116455078, 2989.8310546875), (120.04475402832031, 47722.4453125), (121.02877044677734, 93226.203125), (121.06488037109375, 5493.12646484375), (122.03617095947266, 5626.7666015625), (124.03965759277344, 121098.5703125), (124.08978271484375, 2794.8828125), (137.05023193359375, 3921.574462890625), (137.05961608886719, 27337.845703125), (137.09649658203125, 4363.77978515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LMGGPKYAWHDOLR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.492618490967,"LMGGPKYAWHDOLR-UHFFFAOYSA-N",68885,"CHEBI:78237","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78237","A hydroxybenzaldehyde that is 4-hydroxybenzaldehyde bearing an additional amino substituent at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N",{"$nulls":5},"CPD-7367",137.047678464,"3-amino-4-hydroxybenzaldehyde","InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N",0,1,0,11521082,"http://pubchem.ncbi.nlm.nih.gov/compound/11521082","chebi///metacyc","3-amino-4-hydroxybenzaldehyde///163036-58-6///SCHEMBL79952///CHEBI:78237///ZINC36225078///AKOS006339713///MB13575///AK342729///OR038409",null,68885,"CHEBI:78237","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78237","A hydroxybenzaldehyde that is 4-hydroxybenzaldehyde bearing an additional amino substituent at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N",{"$nulls":5},"CPD-7367",137.047678464,"3-amino-4-hydroxybenzaldehyde","InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N",0,1,0,11521082,"http://pubchem.ncbi.nlm.nih.gov/compound/11521082","chebi///metacyc","3-amino-4-hydroxybenzaldehyde///163036-58-6///SCHEMBL79952///CHEBI:78237///ZINC36225078///AKOS006339713///MB13575///AK342729///OR038409",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.7445041,5145524,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039527893066406, 4867.30029296875), (55.935268402099609, 2798.536376953125), (56.965778350830078, 286942.34375), (58.389850616455078, 2616.207275390625), (62.379898071289062, 2896.20458984375), (65.039283752441406, 11832.3251953125), (67.042564392089844, 3418.994384765625), (67.055107116699219, 5726.25634765625), (68.050285339355469, 6963.51220703125), (70.06610107421875, 6358.49169921875), (78.034645080566406, 32708.78515625), (79.042366027832031, 3922.13232421875), (79.054969787597656, 4039.048828125), (79.142227172851562, 2568.285400390625), (80.050064086914062, 12042.12109375), (81.070556640625, 4121.39990234375), (85.722877502441406, 3080.37646484375), (91.055305480957031, 3324.845947265625), (92.050048828125, 14379.8154296875), (92.483047485351562, 3259.63232421875), (93.034072875976562, 4077.9091796875), (93.057952880859375, 4854.67431640625), (93.070343017578125, 2966.45263671875), (94.065361022949219, 5574.8076171875), (95.037117004394531, 12281.70703125), (95.049552917480469, 13844.845703125), (96.045028686523438, 343301.875), (97.048583984375, 9626.94140625), (97.991966247558594, 5432.48681640625), (106.02949523925781, 3128.519775390625), (106.30808258056641, 2932.88525390625), (108.04486846923828, 45282.1484375), (110.05340576171875, 5853.14794921875), (110.06055450439453, 113390.0625), (111.03179168701172, 11496.9599609375), (111.04463195800781, 51802.7734375), (112.09784698486328, 2863.287841796875), (117.13288116455078, 2989.8310546875), (120.04475402832031, 47722.4453125), (121.02877044677734, 93226.203125), (121.06488037109375, 5493.12646484375), (122.03617095947266, 5626.7666015625), (124.03965759277344, 121098.5703125), (124.08978271484375, 2794.8828125), (137.05023193359375, 3921.574462890625), (137.05961608886719, 27337.845703125), (137.09649658203125, 4363.77978515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GDACOBAFWPGBOL-OWOJBTEDSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.224164333699,"GDACOBAFWPGBOL-OWOJBTEDSA-N",171162,null,null,"No description","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+","GDACOBAFWPGBOL-OWOJBTEDSA-N",{"$nulls":6},137.047678464,"Untitled","InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)","GDACOBAFWPGBOL-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+","GDACOBAFWPGBOL-OWOJBTEDSA-N",0,0,0,{"$nulls":5},171162,null,null,"No description","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+","GDACOBAFWPGBOL-OWOJBTEDSA-N",{"$nulls":6},137.047678464,"Untitled","InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)","GDACOBAFWPGBOL-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+","GDACOBAFWPGBOL-OWOJBTEDSA-N",0,0,0,{"$nulls":5},704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.7445041,5145524,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039527893066406, 4867.30029296875), (55.935268402099609, 2798.536376953125), (56.965778350830078, 286942.34375), (58.389850616455078, 2616.207275390625), (62.379898071289062, 2896.20458984375), (65.039283752441406, 11832.3251953125), (67.042564392089844, 3418.994384765625), (67.055107116699219, 5726.25634765625), (68.050285339355469, 6963.51220703125), (70.06610107421875, 6358.49169921875), (78.034645080566406, 32708.78515625), (79.042366027832031, 3922.13232421875), (79.054969787597656, 4039.048828125), (79.142227172851562, 2568.285400390625), (80.050064086914062, 12042.12109375), (81.070556640625, 4121.39990234375), (85.722877502441406, 3080.37646484375), (91.055305480957031, 3324.845947265625), (92.050048828125, 14379.8154296875), (92.483047485351562, 3259.63232421875), (93.034072875976562, 4077.9091796875), (93.057952880859375, 4854.67431640625), (93.070343017578125, 2966.45263671875), (94.065361022949219, 5574.8076171875), (95.037117004394531, 12281.70703125), (95.049552917480469, 13844.845703125), (96.045028686523438, 343301.875), (97.048583984375, 9626.94140625), (97.991966247558594, 5432.48681640625), (106.02949523925781, 3128.519775390625), (106.30808258056641, 2932.88525390625), (108.04486846923828, 45282.1484375), (110.05340576171875, 5853.14794921875), (110.06055450439453, 113390.0625), (111.03179168701172, 11496.9599609375), (111.04463195800781, 51802.7734375), (112.09784698486328, 2863.287841796875), (117.13288116455078, 2989.8310546875), (120.04475402832031, 47722.4453125), (121.02877044677734, 93226.203125), (121.06488037109375, 5493.12646484375), (122.03617095947266, 5626.7666015625), (124.03965759277344, 121098.5703125), (124.08978271484375, 2794.8828125), (137.05023193359375, 3921.574462890625), (137.05961608886719, 27337.845703125), (137.09649658203125, 4363.77978515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QZYHIOPPLUPUJF-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.421964099193,"QZYHIOPPLUPUJF-UHFFFAOYSA-N",104829,"CHEBI:39931","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39931","A mononitrotoluene carrying a nitro group at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",null,"C19486","http://www.genome.jp/dbget-bin/www_bget?C19486",null,null,"3-NITROTOLUENE",137.047678464,"3-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",0,1,0,7422,"http://pubchem.ncbi.nlm.nih.gov/compound/7422","chebi///metacyc","3-Nitrotoluene///1-Methyl-3-nitrobenzene///m-Nitrotoluene///99-08-1///3-Nitrotoluol///Benzene, 1-methyl-3-nitro-///Toluene, m-nitro-///m-Methylnitrobenzene///3-Methylnitrobenzene///m-Nitrotoluol///meta-Nitrotoluol///1-methyl-3-nitro-benzene///Nitrotoluene, m-///Nitrotoluene, m-isomer///CCRIS 2312///CHEMBL114059///CHEBI:39931///HSDB 2937///QZYHIOPPLUPUJF-UHFFFAOYSA-N///NSC 9578///EINECS 202-728-6///DSSTox_CID_1831///DSSTox_RID_76354///DSSTox_GSID_21831///CAS-99-08-1///3NT///m-nitro toluene///AC1Q5ATZ///3-Methyl-1-nitrobenzene///AC1L1OQ7///NSC 9578 (Related)///WLN: WNR C1///SCHEMBL92055///N27314_ALDRICH///MLS001055494///UNII-29A9W826KQ///442394_SUPELCO///45986_RIEDEL///m-Nitrotoluene, liquid or solid///SCHEMBL10731554///45986_FLUKA///74070_FLUKA///CTK3J2824///NSC9578///29A9W826KQ///HMS3039H14///LTBB002341///ACMC-209796///NSC-9578///ZINC1700066",null,104829,"CHEBI:39931","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39931","A mononitrotoluene carrying a nitro group at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",null,"C19486","http://www.genome.jp/dbget-bin/www_bget?C19486",null,null,"3-NITROTOLUENE",137.047678464,"3-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",0,1,0,7422,"http://pubchem.ncbi.nlm.nih.gov/compound/7422","chebi///metacyc","3-Nitrotoluene///1-Methyl-3-nitrobenzene///m-Nitrotoluene///99-08-1///3-Nitrotoluol///Benzene, 1-methyl-3-nitro-///Toluene, m-nitro-///m-Methylnitrobenzene///3-Methylnitrobenzene///m-Nitrotoluol///meta-Nitrotoluol///1-methyl-3-nitro-benzene///Nitrotoluene, m-///Nitrotoluene, m-isomer///CCRIS 2312///CHEMBL114059///CHEBI:39931///HSDB 2937///QZYHIOPPLUPUJF-UHFFFAOYSA-N///NSC 9578///EINECS 202-728-6///DSSTox_CID_1831///DSSTox_RID_76354///DSSTox_GSID_21831///CAS-99-08-1///3NT///m-nitro toluene///AC1Q5ATZ///3-Methyl-1-nitrobenzene///AC1L1OQ7///NSC 9578 (Related)///WLN: WNR C1///SCHEMBL92055///N27314_ALDRICH///MLS001055494///UNII-29A9W826KQ///442394_SUPELCO///45986_RIEDEL///m-Nitrotoluene, liquid or solid///SCHEMBL10731554///45986_FLUKA///74070_FLUKA///CTK3J2824///NSC9578///29A9W826KQ///HMS3039H14///LTBB002341///ACMC-209796///NSC-9578///ZINC1700066",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.7445041,5145524,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039527893066406, 4867.30029296875), (55.935268402099609, 2798.536376953125), (56.965778350830078, 286942.34375), (58.389850616455078, 2616.207275390625), (62.379898071289062, 2896.20458984375), (65.039283752441406, 11832.3251953125), (67.042564392089844, 3418.994384765625), (67.055107116699219, 5726.25634765625), (68.050285339355469, 6963.51220703125), (70.06610107421875, 6358.49169921875), (78.034645080566406, 32708.78515625), (79.042366027832031, 3922.13232421875), (79.054969787597656, 4039.048828125), (79.142227172851562, 2568.285400390625), (80.050064086914062, 12042.12109375), (81.070556640625, 4121.39990234375), (85.722877502441406, 3080.37646484375), (91.055305480957031, 3324.845947265625), (92.050048828125, 14379.8154296875), (92.483047485351562, 3259.63232421875), (93.034072875976562, 4077.9091796875), (93.057952880859375, 4854.67431640625), (93.070343017578125, 2966.45263671875), (94.065361022949219, 5574.8076171875), (95.037117004394531, 12281.70703125), (95.049552917480469, 13844.845703125), (96.045028686523438, 343301.875), (97.048583984375, 9626.94140625), (97.991966247558594, 5432.48681640625), (106.02949523925781, 3128.519775390625), (106.30808258056641, 2932.88525390625), (108.04486846923828, 45282.1484375), (110.05340576171875, 5853.14794921875), (110.06055450439453, 113390.0625), (111.03179168701172, 11496.9599609375), (111.04463195800781, 51802.7734375), (112.09784698486328, 2863.287841796875), (117.13288116455078, 2989.8310546875), (120.04475402832031, 47722.4453125), (121.02877044677734, 93226.203125), (121.06488037109375, 5493.12646484375), (122.03617095947266, 5626.7666015625), (124.03965759277344, 121098.5703125), (124.08978271484375, 2794.8828125), (137.05023193359375, 3921.574462890625), (137.05961608886719, 27337.845703125), (137.09649658203125, 4363.77978515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ALYNCZNDIQEVRV-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.337128697851,"ALYNCZNDIQEVRV-UHFFFAOYSA-N",3558,"CHEBI:30753///CHEBI:17836","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30753///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17836","An  aromatic amino-acid anion that is the conjugate base of 4-aminobenzoic acid.///An aminobenzoic acid in which the amino group is para to the carboxy group.","C7H7NO2","HMDB01392","http://www.hmdb.ca/metabolites/HMDB01392",null,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",null,"C00568","http://www.genome.jp/dbget-bin/www_bget?C00568",null,null,"P-AMINO-BENZOATE",137.047678464,"4-aminobenzoic acid","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",0,1,0,978,"http://pubchem.ncbi.nlm.nih.gov/compound/978","chebi///msmls///wikidata///metacyc///hmdb","4-aminobenzoic acid///p-aminobenzoic acid///150-13-0///PABA///para-aminobenzoic acid///Vitamin BX///Hachemina///Paraminol///Sunbrella///p-Carboxyaniline///4-Carboxyaniline///Pabacyd///Pabafilm///Pabamine///Paranate///Amben///p-Carboxyphenylamine///Potaba///Romavit///Bacterial vitamin H1///Vitamin H'///Anticanitic vitamin///Benzoic acid, 4-amino-///1-Amino-4-carboxybenzene///Chromotrichia factor///RVPaba Lipstick///Papacidum///Rvpaba///Trichochromogenic factor///Anti-chromotrichia factor///Pabagel///Pabanol///Acidum paraminobenzoicum///Benzoic acid, p-amino-///ABEE///Kyselina p-aminobenzoova///para-aminobenzoate///Anticantic vitamin///Vitamin H1///p-Aminobenzoesaeure///4-Aminobenzoesaeure///4-Carboxyphenylamine///p-amino-Benzoic acid///Acido p-aminobenzoico///PAB///4-AMINO-BENZOIC ACID///gamma-Aminobenzoic acid///benzoic acid, 4-amino///Caswell No. 033B///Actipol///Aniline-4-carboxylic acid///gamma-Aminobenzoate///Trochromogenic factor///4-Amino benzoic acid///Acido p-aminobenzoico [Italian]///Aniline-4-carboxylate///CHEBI:30753///Kyselina p-aminobenzoova [Czech]///Antichromotrichia factor///P-AMINO-BENZOATE///UNII-TL2TJE8QTX///Aminobenzoic acid (USP)///.gamma.-Aminobenzoic acid///CHEMBL542///EPA Pesticide Chemical Code 233300///BRN 0471605///AI3-02436///AMINOBENZOIC ACID, PARA///CCRIS 6209///HSDB 6840///Vitamin-?Bx///ALYNCZNDIQEVRV-UHFFFAOYSA-N///NSC 7627///Vitamin-?H1///EINECS 205-753-0///SBB058665///NCGC00091051-01///Aminobenzoic acid [USP]///DSSTox_CID_4466///DSSTox_RID_77411///DSSTox_GSID_24466///C7H6KNO2///CAS-150-13-0///SMR000471833///p-carboxy aniline///4-aminobenzoicacid///Aminobenzoate Acid///4-aminobenzoic-acid///p-amino benzoic acid///PubChem13422///Spectrum_000036///RVPaba lipstick (TN)///TL2TJE8QTX///AC1L1AGH///Spectrum2_000123///Spectrum3_000294///Spectrum4_000142///Spectrum5_000778///ACMC-209d3t///bmse000066///bmse000887///bmse000916///Epitope ID:115017///AMINOBENZOIC-4 ACID///AC1Q51TY///SCHEMBL8249///H-4-ABZ-OH///Oprea1_221096///BSPBio_001828///KBioGR_000584///KBioSS_000396///ZINC920///KSC176C0R///MLS001066325///MLS001335919///MLS001335920///A9878_SIGMA///BIDD:ER0375///DivK1c_000783///SPBio_000166///PARA AMINO BENZOIC ACID///100536_ALDRICH///429767_ALDRICH///442401_SUPELCO///RARECHEM AL BO 0238///component of Presun (Salt/Mix)///SCHEMBL13232108///06940_FLUKA///CTK0H6108///HMDB01392///KBio1_000783///KBio2_000396///KBio2_002964///KBio2_005532///KBio3_001328///PABA; Vitamin Bx; Vitamin H1///NSC7627///NINDS_000783///OTAVA-BB 1509951///150-13-0 4-aminobenzoic acid///HMS2269E10///LABOTEST-BB LTBB000459///WT266///ACN-S002281///ACT09225///HY-B1008///NSC-7627///Tox21_111069///Tox21_201702///Tox21_300087///ANW-21255///BDBM50145829///LABOTEST-BB LT03328355///LS-873///MFCD00007894///STK397441///AKOS000118983///Tox21_111069_1///AM86626///AN-8338///AS00762///CS-4505///DB02362///MCULE-3535374816///RP20337///RP20341///TRA0043379///IDI1_000783///NCGC00091051-02///NCGC00091051-03///NCGC00091051-04///NCGC00253923-01///NCGC00259251-01///4CN-1246///AC-11504///AJ-07938///AK-41178///BC227499///KB-36496///NCI60_041683///OR033996///OR343012///AB1002526///DB-028695///Sodium Aminobenzoate (4-Aminobenzoic Acid)///ST2411106///TL8001088///TR-032893///A0269///FT-0617557///ST50632536///3297-EP2308861A1///3297-EP2308868A1///3297-EP2311809A1///6761-EP1441224A2///6761-EP2295402A2///C00568///D02456///Q-9193///48316-EP2281563A1///48316-EP2308874A1///48316-EP2311494A1///3B4-0133///I01-2046///Q-200432///T6060463///F2191-0259///4A5E7DD8-8A22-4642-86BF-05B778C0C78E///InChI=1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10///8014-65-1",null,3558,"CHEBI:30753///CHEBI:17836","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30753///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17836","An  aromatic amino-acid anion that is the conjugate base of 4-aminobenzoic acid.///An aminobenzoic acid in which the amino group is para to the carboxy group.","C7H7NO2","HMDB01392","http://www.hmdb.ca/metabolites/HMDB01392",null,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",null,"C00568","http://www.genome.jp/dbget-bin/www_bget?C00568",null,null,"P-AMINO-BENZOATE",137.047678464,"4-aminobenzoic acid","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",0,1,0,978,"http://pubchem.ncbi.nlm.nih.gov/compound/978","chebi///msmls///wikidata///metacyc///hmdb","4-aminobenzoic acid///p-aminobenzoic acid///150-13-0///PABA///para-aminobenzoic acid///Vitamin BX///Hachemina///Paraminol///Sunbrella///p-Carboxyaniline///4-Carboxyaniline///Pabacyd///Pabafilm///Pabamine///Paranate///Amben///p-Carboxyphenylamine///Potaba///Romavit///Bacterial vitamin H1///Vitamin H'///Anticanitic vitamin///Benzoic acid, 4-amino-///1-Amino-4-carboxybenzene///Chromotrichia factor///RVPaba Lipstick///Papacidum///Rvpaba///Trichochromogenic factor///Anti-chromotrichia factor///Pabagel///Pabanol///Acidum paraminobenzoicum///Benzoic acid, p-amino-///ABEE///Kyselina p-aminobenzoova///para-aminobenzoate///Anticantic vitamin///Vitamin H1///p-Aminobenzoesaeure///4-Aminobenzoesaeure///4-Carboxyphenylamine///p-amino-Benzoic acid///Acido p-aminobenzoico///PAB///4-AMINO-BENZOIC ACID///gamma-Aminobenzoic acid///benzoic acid, 4-amino///Caswell No. 033B///Actipol///Aniline-4-carboxylic acid///gamma-Aminobenzoate///Trochromogenic factor///4-Amino benzoic acid///Acido p-aminobenzoico [Italian]///Aniline-4-carboxylate///CHEBI:30753///Kyselina p-aminobenzoova [Czech]///Antichromotrichia factor///P-AMINO-BENZOATE///UNII-TL2TJE8QTX///Aminobenzoic acid (USP)///.gamma.-Aminobenzoic acid///CHEMBL542///EPA Pesticide Chemical Code 233300///BRN 0471605///AI3-02436///AMINOBENZOIC ACID, PARA///CCRIS 6209///HSDB 6840///Vitamin-?Bx///ALYNCZNDIQEVRV-UHFFFAOYSA-N///NSC 7627///Vitamin-?H1///EINECS 205-753-0///SBB058665///NCGC00091051-01///Aminobenzoic acid [USP]///DSSTox_CID_4466///DSSTox_RID_77411///DSSTox_GSID_24466///C7H6KNO2///CAS-150-13-0///SMR000471833///p-carboxy aniline///4-aminobenzoicacid///Aminobenzoate Acid///4-aminobenzoic-acid///p-amino benzoic acid///PubChem13422///Spectrum_000036///RVPaba lipstick (TN)///TL2TJE8QTX///AC1L1AGH///Spectrum2_000123///Spectrum3_000294///Spectrum4_000142///Spectrum5_000778///ACMC-209d3t///bmse000066///bmse000887///bmse000916///Epitope ID:115017///AMINOBENZOIC-4 ACID///AC1Q51TY///SCHEMBL8249///H-4-ABZ-OH///Oprea1_221096///BSPBio_001828///KBioGR_000584///KBioSS_000396///ZINC920///KSC176C0R///MLS001066325///MLS001335919///MLS001335920///A9878_SIGMA///BIDD:ER0375///DivK1c_000783///SPBio_000166///PARA AMINO BENZOIC ACID///100536_ALDRICH///429767_ALDRICH///442401_SUPELCO///RARECHEM AL BO 0238///component of Presun (Salt/Mix)///SCHEMBL13232108///06940_FLUKA///CTK0H6108///HMDB01392///KBio1_000783///KBio2_000396///KBio2_002964///KBio2_005532///KBio3_001328///PABA; Vitamin Bx; Vitamin H1///NSC7627///NINDS_000783///OTAVA-BB 1509951///150-13-0 4-aminobenzoic acid///HMS2269E10///LABOTEST-BB LTBB000459///WT266///ACN-S002281///ACT09225///HY-B1008///NSC-7627///Tox21_111069///Tox21_201702///Tox21_300087///ANW-21255///BDBM50145829///LABOTEST-BB LT03328355///LS-873///MFCD00007894///STK397441///AKOS000118983///Tox21_111069_1///AM86626///AN-8338///AS00762///CS-4505///DB02362///MCULE-3535374816///RP20337///RP20341///TRA0043379///IDI1_000783///NCGC00091051-02///NCGC00091051-03///NCGC00091051-04///NCGC00253923-01///NCGC00259251-01///4CN-1246///AC-11504///AJ-07938///AK-41178///BC227499///KB-36496///NCI60_041683///OR033996///OR343012///AB1002526///DB-028695///Sodium Aminobenzoate (4-Aminobenzoic Acid)///ST2411106///TL8001088///TR-032893///A0269///FT-0617557///ST50632536///3297-EP2308861A1///3297-EP2308868A1///3297-EP2311809A1///6761-EP1441224A2///6761-EP2295402A2///C00568///D02456///Q-9193///48316-EP2281563A1///48316-EP2308874A1///48316-EP2311494A1///3B4-0133///I01-2046///Q-200432///T6060463///F2191-0259///4A5E7DD8-8A22-4642-86BF-05B778C0C78E///InChI=1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10///8014-65-1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.7445041,5145524,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039527893066406, 4867.30029296875), (55.935268402099609, 2798.536376953125), (56.965778350830078, 286942.34375), (58.389850616455078, 2616.207275390625), (62.379898071289062, 2896.20458984375), (65.039283752441406, 11832.3251953125), (67.042564392089844, 3418.994384765625), (67.055107116699219, 5726.25634765625), (68.050285339355469, 6963.51220703125), (70.06610107421875, 6358.49169921875), (78.034645080566406, 32708.78515625), (79.042366027832031, 3922.13232421875), (79.054969787597656, 4039.048828125), (79.142227172851562, 2568.285400390625), (80.050064086914062, 12042.12109375), (81.070556640625, 4121.39990234375), (85.722877502441406, 3080.37646484375), (91.055305480957031, 3324.845947265625), (92.050048828125, 14379.8154296875), (92.483047485351562, 3259.63232421875), (93.034072875976562, 4077.9091796875), (93.057952880859375, 4854.67431640625), (93.070343017578125, 2966.45263671875), (94.065361022949219, 5574.8076171875), (95.037117004394531, 12281.70703125), (95.049552917480469, 13844.845703125), (96.045028686523438, 343301.875), (97.048583984375, 9626.94140625), (97.991966247558594, 5432.48681640625), (106.02949523925781, 3128.519775390625), (106.30808258056641, 2932.88525390625), (108.04486846923828, 45282.1484375), (110.05340576171875, 5853.14794921875), (110.06055450439453, 113390.0625), (111.03179168701172, 11496.9599609375), (111.04463195800781, 51802.7734375), (112.09784698486328, 2863.287841796875), (117.13288116455078, 2989.8310546875), (120.04475402832031, 47722.4453125), (121.02877044677734, 93226.203125), (121.06488037109375, 5493.12646484375), (122.03617095947266, 5626.7666015625), (124.03965759277344, 121098.5703125), (124.08978271484375, 2794.8828125), (137.05023193359375, 3921.574462890625), (137.05961608886719, 27337.845703125), (137.09649658203125, 4363.77978515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WGNUNYPERJMVRM-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.325283682313,"WGNUNYPERJMVRM-UHFFFAOYSA-N",133793,"CHEBI:86390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86390","A monocarboxylic acid that is acetic acid substituted by a (pyridin-3-yl) group. It is a metabolite of nicotine and other tobacco alkaloids.","C7H7NO2","HMDB01538","http://www.hmdb.ca/metabolites/HMDB01538",null,"InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",{"$nulls":5},"3-PYRIDYLACETIC-ACID",137.047678464,"3-pyridineacetic acid","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",0,1,0,108,"http://pubchem.ncbi.nlm.nih.gov/compound/108","chebi///metacyc///hmdb","3-pyridineacetic acid///3-pyridylacetic acid///501-81-5///2-(pyridin-3-yl)acetic acid///piridil///coletin///lessterol///lioxone///minedil///toneon///Piristerol///2-(3-pyridyl)acetic acid///pyridin-3-ylacetic acid///pyridine-3-acetic acid///2-pyridin-3-ylacetic acid///homonicotinic acid///3-Pyridylaceticacid///alpha-(3-Pyridyl)acetic acid///Pyridin-3-ylacetate///3-pyridylacetate///3-pyridyl acetic acid///3-Carboxymethylpyridine///a-(3-Pyridyl)acetate///2-(3-Pyridyl)acetate///NSC70769///alpha-(3-Pyridyl)acetate///2-(Pyridin-3-yl)acetate///a-(3-Pyridyl)acetic acid///(pyridin-3-yl)acetic acid///CHEBI:86390///3-Pyridineacetic acid HCl///WGNUNYPERJMVRM-UHFFFAOYSA-N///NSC 70769///NSC-70769///SBB005848///3-Pyridylaceticacidhydrochloride///13445-43-7///3-PYRIDINEACETIC ACID,SODIUM SALT (1:1)///3-Pyridinylacetic acid///3-pyridine-acetic acid///3-Pyridine acetic acid///ACMC-1ATTG///AC1Q5VJZ///(3-pyridinyl)acetic acid///pyridin-3-yl-acetic acid///3-(Carboxymethyl)pyridine///3-Pyridinylacetic acid #///AC1L18HX///AC1Q74ZD///NCIStruc1_001832",null,133793,"CHEBI:86390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86390","A monocarboxylic acid that is acetic acid substituted by a (pyridin-3-yl) group. It is a metabolite of nicotine and other tobacco alkaloids.","C7H7NO2","HMDB01538","http://www.hmdb.ca/metabolites/HMDB01538",null,"InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",{"$nulls":5},"3-PYRIDYLACETIC-ACID",137.047678464,"3-pyridineacetic acid","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",0,1,0,108,"http://pubchem.ncbi.nlm.nih.gov/compound/108","chebi///metacyc///hmdb","3-pyridineacetic acid///3-pyridylacetic acid///501-81-5///2-(pyridin-3-yl)acetic acid///piridil///coletin///lessterol///lioxone///minedil///toneon///Piristerol///2-(3-pyridyl)acetic acid///pyridin-3-ylacetic acid///pyridine-3-acetic acid///2-pyridin-3-ylacetic acid///homonicotinic acid///3-Pyridylaceticacid///alpha-(3-Pyridyl)acetic acid///Pyridin-3-ylacetate///3-pyridylacetate///3-pyridyl acetic acid///3-Carboxymethylpyridine///a-(3-Pyridyl)acetate///2-(3-Pyridyl)acetate///NSC70769///alpha-(3-Pyridyl)acetate///2-(Pyridin-3-yl)acetate///a-(3-Pyridyl)acetic acid///(pyridin-3-yl)acetic acid///CHEBI:86390///3-Pyridineacetic acid HCl///WGNUNYPERJMVRM-UHFFFAOYSA-N///NSC 70769///NSC-70769///SBB005848///3-Pyridylaceticacidhydrochloride///13445-43-7///3-PYRIDINEACETIC ACID,SODIUM SALT (1:1)///3-Pyridinylacetic acid///3-pyridine-acetic acid///3-Pyridine acetic acid///ACMC-1ATTG///AC1Q5VJZ///(3-pyridinyl)acetic acid///pyridin-3-yl-acetic acid///3-(Carboxymethyl)pyridine///3-Pyridinylacetic acid #///AC1L18HX///AC1Q74ZD///NCIStruc1_001832",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.7445041,5145524,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039527893066406, 4867.30029296875), (55.935268402099609, 2798.536376953125), (56.965778350830078, 286942.34375), (58.389850616455078, 2616.207275390625), (62.379898071289062, 2896.20458984375), (65.039283752441406, 11832.3251953125), (67.042564392089844, 3418.994384765625), (67.055107116699219, 5726.25634765625), (68.050285339355469, 6963.51220703125), (70.06610107421875, 6358.49169921875), (78.034645080566406, 32708.78515625), (79.042366027832031, 3922.13232421875), (79.054969787597656, 4039.048828125), (79.142227172851562, 2568.285400390625), (80.050064086914062, 12042.12109375), (81.070556640625, 4121.39990234375), (85.722877502441406, 3080.37646484375), (91.055305480957031, 3324.845947265625), (92.050048828125, 14379.8154296875), (92.483047485351562, 3259.63232421875), (93.034072875976562, 4077.9091796875), (93.057952880859375, 4854.67431640625), (93.070343017578125, 2966.45263671875), (94.065361022949219, 5574.8076171875), (95.037117004394531, 12281.70703125), (95.049552917480469, 13844.845703125), (96.045028686523438, 343301.875), (97.048583984375, 9626.94140625), (97.991966247558594, 5432.48681640625), (106.02949523925781, 3128.519775390625), (106.30808258056641, 2932.88525390625), (108.04486846923828, 45282.1484375), (110.05340576171875, 5853.14794921875), (110.06055450439453, 113390.0625), (111.03179168701172, 11496.9599609375), (111.04463195800781, 51802.7734375), (112.09784698486328, 2863.287841796875), (117.13288116455078, 2989.8310546875), (120.04475402832031, 47722.4453125), (121.02877044677734, 93226.203125), (121.06488037109375, 5493.12646484375), (122.03617095947266, 5626.7666015625), (124.03965759277344, 121098.5703125), (124.08978271484375, 2794.8828125), (137.05023193359375, 3921.574462890625), (137.05961608886719, 27337.845703125), (137.09649658203125, 4363.77978515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SKZKKFZAGNVIMN-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.437448647605,"SKZKKFZAGNVIMN-UHFFFAOYSA-N",114151,"CHEBI:32114","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32114","The simplest member of the class of salicylamides derived from salicylic acid.","C7H7NO2","HMDB15687","http://www.hmdb.ca/metabolites/HMDB15687",null,"InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",null,"D01811","http://www.genome.jp/dbget-bin/www_bget?D01811",null,null,"SALICYLAMIDE",137.047678464,"salicylamide","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",0,1,0,5147,"http://pubchem.ncbi.nlm.nih.gov/compound/5147","chebi///msmls///wikidata///metacyc///hmdb","salicylamide///2-Hydroxybenzamide///65-45-2///o-Hydroxybenzamide///Benzamide, 2-hydroxy-///Salicylic acid amide///2-Carbamoylphenol///2-Carboxamidophenol///Algiamida///Amidosal///Dolomide///Dropsprin///Eggosalil///Flarpirina///Morsarinas///Panithal///Raspberin///Salamide///Saliamid///Saliamin///Salizell///Serramida///Algamon///Allevin///Anamid///Andasol///Novecyl///Oramid///Salamid///Salicim///Salipur///Salrin///Salymid///Acket///Afko-Sal///Amid-Sal///Benzamide, o-hydroxy-///Salicilamida///Salicilamide///Salicylamidum///Salizell (VAN)///Benesal (VAN)///OHB///Salicilamide [DCIT]///Salicilamide [Italian]///Amid kyseliny salicylove///NSC 3115///UNII-EM8BM710ZC///Salicylamidum [INN-Latin]///H.P. 34",null,114151,"CHEBI:32114","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32114","The simplest member of the class of salicylamides derived from salicylic acid.","C7H7NO2","HMDB15687","http://www.hmdb.ca/metabolites/HMDB15687",null,"InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",null,"D01811","http://www.genome.jp/dbget-bin/www_bget?D01811",null,null,"SALICYLAMIDE",137.047678464,"salicylamide","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",0,1,0,5147,"http://pubchem.ncbi.nlm.nih.gov/compound/5147","chebi///msmls///wikidata///metacyc///hmdb","salicylamide///2-Hydroxybenzamide///65-45-2///o-Hydroxybenzamide///Benzamide, 2-hydroxy-///Salicylic acid amide///2-Carbamoylphenol///2-Carboxamidophenol///Algiamida///Amidosal///Dolomide///Dropsprin///Eggosalil///Flarpirina///Morsarinas///Panithal///Raspberin///Salamide///Saliamid///Saliamin///Salizell///Serramida///Algamon///Allevin///Anamid///Andasol///Novecyl///Oramid///Salamid///Salicim///Salipur///Salrin///Salymid///Acket///Afko-Sal///Amid-Sal///Benzamide, o-hydroxy-///Salicilamida///Salicilamide///Salicylamidum///Salizell (VAN)///Benesal (VAN)///OHB///Salicilamide [DCIT]///Salicilamide [Italian]///Amid kyseliny salicylove///NSC 3115///UNII-EM8BM710ZC///Salicylamidum [INN-Latin]///H.P. 34",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.7445041,5145524,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039527893066406, 4867.30029296875), (55.935268402099609, 2798.536376953125), (56.965778350830078, 286942.34375), (58.389850616455078, 2616.207275390625), (62.379898071289062, 2896.20458984375), (65.039283752441406, 11832.3251953125), (67.042564392089844, 3418.994384765625), (67.055107116699219, 5726.25634765625), (68.050285339355469, 6963.51220703125), (70.06610107421875, 6358.49169921875), (78.034645080566406, 32708.78515625), (79.042366027832031, 3922.13232421875), (79.054969787597656, 4039.048828125), (79.142227172851562, 2568.285400390625), (80.050064086914062, 12042.12109375), (81.070556640625, 4121.39990234375), (85.722877502441406, 3080.37646484375), (91.055305480957031, 3324.845947265625), (92.050048828125, 14379.8154296875), (92.483047485351562, 3259.63232421875), (93.034072875976562, 4077.9091796875), (93.057952880859375, 4854.67431640625), (93.070343017578125, 2966.45263671875), (94.065361022949219, 5574.8076171875), (95.037117004394531, 12281.70703125), (95.049552917480469, 13844.845703125), (96.045028686523438, 343301.875), (97.048583984375, 9626.94140625), (97.991966247558594, 5432.48681640625), (106.02949523925781, 3128.519775390625), (106.30808258056641, 2932.88525390625), (108.04486846923828, 45282.1484375), (110.05340576171875, 5853.14794921875), (110.06055450439453, 113390.0625), (111.03179168701172, 11496.9599609375), (111.04463195800781, 51802.7734375), (112.09784698486328, 2863.287841796875), (117.13288116455078, 2989.8310546875), (120.04475402832031, 47722.4453125), (121.02877044677734, 93226.203125), (121.06488037109375, 5493.12646484375), (122.03617095947266, 5626.7666015625), (124.03965759277344, 121098.5703125), (124.08978271484375, 2794.8828125), (137.05023193359375, 3921.574462890625), (137.05961608886719, 27337.845703125), (137.09649658203125, 4363.77978515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZPTVNYMJQHSSEA-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.422631216349,"ZPTVNYMJQHSSEA-UHFFFAOYSA-N",155910,"CHEBI:35227","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35227","A mononitrotoluene that consists of toluene bearing a nitro substituent at the 4-position.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",null,"C14394","http://www.genome.jp/dbget-bin/www_bget?C14394",null,null,"CPD-701",137.047678464,"4-NITROTOLUENE","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",0,1,0,7473,"http://pubchem.ncbi.nlm.nih.gov/compound/7473","chebi///wikidata///metacyc","4-NITROTOLUENE///1-Methyl-4-nitrobenzene///p-Nitrotoluene///99-99-0///4-Methylnitrobenzene///4-Nitrotoluol///Benzene, 1-methyl-4-nitro-///Toluene, p-nitro-///p-Methylnitrobenzene///para-Nitrotoluol///Nitrotoluene, p-///Nitrotoluene, p-isomer///NCI-C60537///Nitrotoluenos [Spanish]///NSC 9579///1-methyl-4-nitro-benzene///CCRIS 2313///CHEMBL155320///CHEBI:35227///HSDB 1158///ZPTVNYMJQHSSEA-UHFFFAOYSA-N///NCI 9579///EINECS 202-808-0///AI3-15394///DSSTox_CID_3792///DSSTox_RID_77192///DSSTox_GSID_23792///CAS-99-99-0///Nitrotoluenos///para-nitrotoluene///p-nitrophenylmethane///ACMC-209sep///AC1L1OUA///AC1Q5ASD///UNII-E88IMG14EX///WLN: WNR D1///E88IMG14EX///SCHEMBL73252///N27322_ALDRICH///MLS001055386///BIDD:ER0243///LS-5///SCHEMBL7147554///p-Nitrotoluene, liquid or solid///SCHEMBL14468668///CTK3J2825///NSC9579///2-METHYL-5-NITRO BENZENE///HMS3039N17///LABOTEST-BB LTBB002342",null,155910,"CHEBI:35227","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35227","A mononitrotoluene that consists of toluene bearing a nitro substituent at the 4-position.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",null,"C14394","http://www.genome.jp/dbget-bin/www_bget?C14394",null,null,"CPD-701",137.047678464,"4-NITROTOLUENE","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",0,1,0,7473,"http://pubchem.ncbi.nlm.nih.gov/compound/7473","chebi///wikidata///metacyc","4-NITROTOLUENE///1-Methyl-4-nitrobenzene///p-Nitrotoluene///99-99-0///4-Methylnitrobenzene///4-Nitrotoluol///Benzene, 1-methyl-4-nitro-///Toluene, p-nitro-///p-Methylnitrobenzene///para-Nitrotoluol///Nitrotoluene, p-///Nitrotoluene, p-isomer///NCI-C60537///Nitrotoluenos [Spanish]///NSC 9579///1-methyl-4-nitro-benzene///CCRIS 2313///CHEMBL155320///CHEBI:35227///HSDB 1158///ZPTVNYMJQHSSEA-UHFFFAOYSA-N///NCI 9579///EINECS 202-808-0///AI3-15394///DSSTox_CID_3792///DSSTox_RID_77192///DSSTox_GSID_23792///CAS-99-99-0///Nitrotoluenos///para-nitrotoluene///p-nitrophenylmethane///ACMC-209sep///AC1L1OUA///AC1Q5ASD///UNII-E88IMG14EX///WLN: WNR D1///E88IMG14EX///SCHEMBL73252///N27322_ALDRICH///MLS001055386///BIDD:ER0243///LS-5///SCHEMBL7147554///p-Nitrotoluene, liquid or solid///SCHEMBL14468668///CTK3J2825///NSC9579///2-METHYL-5-NITRO BENZENE///HMS3039N17///LABOTEST-BB LTBB002342",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.7445041,5145524,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039527893066406, 4867.30029296875), (55.935268402099609, 2798.536376953125), (56.965778350830078, 286942.34375), (58.389850616455078, 2616.207275390625), (62.379898071289062, 2896.20458984375), (65.039283752441406, 11832.3251953125), (67.042564392089844, 3418.994384765625), (67.055107116699219, 5726.25634765625), (68.050285339355469, 6963.51220703125), (70.06610107421875, 6358.49169921875), (78.034645080566406, 32708.78515625), (79.042366027832031, 3922.13232421875), (79.054969787597656, 4039.048828125), (79.142227172851562, 2568.285400390625), (80.050064086914062, 12042.12109375), (81.070556640625, 4121.39990234375), (85.722877502441406, 3080.37646484375), (91.055305480957031, 3324.845947265625), (92.050048828125, 14379.8154296875), (92.483047485351562, 3259.63232421875), (93.034072875976562, 4077.9091796875), (93.057952880859375, 4854.67431640625), (93.070343017578125, 2966.45263671875), (94.065361022949219, 5574.8076171875), (95.037117004394531, 12281.70703125), (95.049552917480469, 13844.845703125), (96.045028686523438, 343301.875), (97.048583984375, 9626.94140625), (97.991966247558594, 5432.48681640625), (106.02949523925781, 3128.519775390625), (106.30808258056641, 2932.88525390625), (108.04486846923828, 45282.1484375), (110.05340576171875, 5853.14794921875), (110.06055450439453, 113390.0625), (111.03179168701172, 11496.9599609375), (111.04463195800781, 51802.7734375), (112.09784698486328, 2863.287841796875), (117.13288116455078, 2989.8310546875), (120.04475402832031, 47722.4453125), (121.02877044677734, 93226.203125), (121.06488037109375, 5493.12646484375), (122.03617095947266, 5626.7666015625), (124.03965759277344, 121098.5703125), (124.08978271484375, 2794.8828125), (137.05023193359375, 3921.574462890625), (137.05961608886719, 27337.845703125), (137.09649658203125, 4363.77978515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GTFWIYJIEXNAOL-PWNYCUMCSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0710594553578,"GTFWIYJIEXNAOL-PWNYCUMCSA-N",37923,"CHEBI:57264","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57264","Zwitterionic form of 4-fluoro-L-threonine.","C4H8FNO3",{"$nulls":3},"InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3-/m1/s1","GTFWIYJIEXNAOL-PWNYCUMCSA-N",{"$nulls":6},137.048821336,"ZINC13352121","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)","GTFWIYJIEXNAOL-UHFFFAOYSA-N","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3-/m1/s1","GTFWIYJIEXNAOL-PWNYCUMCSA-N",0,1,0,92446663,"http://pubchem.ncbi.nlm.nih.gov/compound/92446663","chebi","ZINC13352121",null,37923,"CHEBI:57264","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57264","Zwitterionic form of 4-fluoro-L-threonine.","C4H8FNO3",{"$nulls":3},"InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3-/m1/s1","GTFWIYJIEXNAOL-PWNYCUMCSA-N",{"$nulls":6},137.048821336,"ZINC13352121","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)","GTFWIYJIEXNAOL-UHFFFAOYSA-N","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3-/m1/s1","GTFWIYJIEXNAOL-PWNYCUMCSA-N",0,1,0,92446663,"http://pubchem.ncbi.nlm.nih.gov/compound/92446663","chebi","ZINC13352121",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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(111.03179168701172, 11496.9599609375), (111.04463195800781, 51802.7734375), (112.09784698486328, 2863.287841796875), (117.13288116455078, 2989.8310546875), (120.04475402832031, 47722.4453125), (121.02877044677734, 93226.203125), (121.06488037109375, 5493.12646484375), (122.03617095947266, 5626.7666015625), (124.03965759277344, 121098.5703125), (124.08978271484375, 2794.8828125), (137.05023193359375, 3921.574462890625), (137.05961608886719, 27337.845703125), (137.09649658203125, 4363.77978515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GTFWIYJIEXNAOL-GBXIJSLDSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0710594553578,"GTFWIYJIEXNAOL-GBXIJSLDSA-N",37932,"CHEBI:11986","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:11986",null,"C4H8FNO3",{"$nulls":3},"InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1","GTFWIYJIEXNAOL-GBXIJSLDSA-N",null,"C15533","http://www.genome.jp/dbget-bin/www_bget?C15533",null,null,"CPD-12710",137.048821336,"4-Fluorothreonine","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)","GTFWIYJIEXNAOL-UHFFFAOYSA-N","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1","GTFWIYJIEXNAOL-GBXIJSLDSA-N",0,1,0,128057,"http://pubchem.ncbi.nlm.nih.gov/compound/128057","chebi///metacyc","4-Fluorothreonine///4-fluoro-L-threonine///(2S,3S)-2-amino-4-fluoro-3-hydroxybutanoic acid///102130-93-8///Threonine, 4-fluoro-///L-Threonine, 4-fluoro-///89426-34-6///BRN 4372061///(2S,3S)-2-amino-4-fluoro-3-hydroxybutanoicacid///AC1L2T3T///C4H8FNO3///(2S,3S)-4-fluorothreonine///SCHEMBL4862149///CHEBI:11986///CTK3E8016///GTFWIYJIEXNAOL-GBXIJSLDSA-N///ZINC5131963///7595AC///AKOS006279840///AKOS015854039///AK251421///AM003886///DB-058766///LS-153754///TR-000558///BB 0261790///FT-0682445///C15533///I14-14593",null,37932,"CHEBI:11986","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:11986",null,"C4H8FNO3",{"$nulls":3},"InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1","GTFWIYJIEXNAOL-GBXIJSLDSA-N",null,"C15533","http://www.genome.jp/dbget-bin/www_bget?C15533",null,null,"CPD-12710",137.048821336,"4-Fluorothreonine","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)","GTFWIYJIEXNAOL-UHFFFAOYSA-N","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1","GTFWIYJIEXNAOL-GBXIJSLDSA-N",0,1,0,128057,"http://pubchem.ncbi.nlm.nih.gov/compound/128057","chebi///metacyc","4-Fluorothreonine///4-fluoro-L-threonine///(2S,3S)-2-amino-4-fluoro-3-hydroxybutanoic acid///102130-93-8///Threonine, 4-fluoro-///L-Threonine, 4-fluoro-///89426-34-6///BRN 4372061///(2S,3S)-2-amino-4-fluoro-3-hydroxybutanoicacid///AC1L2T3T///C4H8FNO3///(2S,3S)-4-fluorothreonine///SCHEMBL4862149///CHEBI:11986///CTK3E8016///GTFWIYJIEXNAOL-GBXIJSLDSA-N///ZINC5131963///7595AC///AKOS006279840///AKOS015854039///AK251421///AM003886///DB-058766///LS-153754///TR-000558///BB 0261790///FT-0682445///C15533///I14-14593",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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A colourless, high-boiling (285C) liquid that is miscible with both water and hydrocarbons, it is used as an industrial solvent, particularly for the purification of hydrocarbon mixtures by liquid-vapour extraction.","C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",{"$nulls":5},"CPD-3747",120.024500496,"SULFOLANE","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",0,1,0,31347,"http://pubchem.ncbi.nlm.nih.gov/compound/31347","chebi///wikidata///metacyc","SULFOLANE///Tetramethylene sulfone///126-33-0///Tetrahydrothiophene 1,1-dioxide///Sulpholane///Sulfolan///Sulphoxaline///1,1-Dioxothiolan///Dioxothiolan///Sulfalone///Thiophan sulfone///Bondelane A///Bondolane A///Thiophane dioxide///Thiacyclopentane dioxide///Cyclotetramethylene sulfone///Tetrahydrothiophene dioxide///Thiolane-1,1-dioxide///Dihydrobutadiene sulfone///Thiophene, tetrahydro-, 1,1-dioxide///Cyclic tetramethylene sulfone///1,1-Dioxidetetrahydrothiophene///thiolane 1,1-dioxide///1,1-Dioxidetetrahydrothiofuran///Dihydrobutadiene sulphone///Tetrahydrothiophene 1-dioxide///Thiocyclopentane-1,1-dioxide///2,3,4,5-Tetrahydrothiophene-1,1-dioxide///NSC 46443///1??-thiolane-1,1-dione///UNII-Y5L06AH4G5///C4H8O2S///Tetrahydrothiofen-1,1-dioxid///CCRIS 2310///HSDB 122///CHEBI:74794///HXJUTPCZVOIRIF-UHFFFAOYSA-N///EINECS 204-783-1///SBB057389///thiolane-1,1-dione///Tetrahydrothiofen-1,1-dioxid [Czech]///TETRAHYDROTHIOPHENE-1,1-DIOXIDE///BRN 0107765///AI3-09541///sulpholan///tetramethylenesulfone///tetramethylenesulphone///tetramethylene-sulfone///tetramethylene sulphone///Thiophane 1,1-dioxide///ACMC-1CMZQ///AC1Q6YTQ///WLN: T5SWTJ///DSSTox_CID_7037///AC1L1LG5///AC1Q1I4D///DSSTox_RID_78286///DSSTox_GSID_27037///SCHEMBL14301///1|E?-thiolane-1,1-dione///T22209_ALDRICH///KSC490Q3R///Tetrahydothiophene-1,1-dioxide///tetrahydrothiophen-1,1-dioxide///Y5L06AH4G5///1,1-Dioxide tetrahydrothiofuran///Jsp001679///CHEMBL3186899///(CH2)4SO2///88965_FLUKA///CTK3J0838///tetra-hydrothiophene-1,1-dioxide///tetrahydro-thiophene-1,1-dioxide///Tetrahydrothiophene, 1,1-dioxide///BB_SC-6657///EBD38266///NSC46443///ZINC3860777///Thiophene, 1,1-dioxide-tetrahydro-///Thiophene,tetrahydro-, 1,1-dioxide///Tox21_200628///ANW-18925///MFCD00005484///NSC-46443///STL268898///ZINC03860777///1-oxo-1|E4-thiolan-1-ium-1-olate///AKOS002676003///AKOS015955444///MCULE-3506686856///NE10398///RP19381///TRA0036185///2,4,5-Tetrahydrothiophene-1,1-dioxide///NCGC00248771-01///NCGC00258182-01///AN-22976///BC200816///CAS-126-33-0///HE027259///HE304522///KB-60651///R591///SC-46369///AB1003528///DB-038059///LS-153187///TR-003859///FT-0689267///ST50998869///EN300-18394///7668-EP2269986A1///7668-EP2269993A1///7668-EP2270002A1///7668-EP2270113A1///7668-EP2272832A1///7668-EP2272849A1///7668-EP2272935A1///7668-EP2275407A1///7668-EP2275414A1///7668-EP2289897A1///7668-EP2292596A2///7668-EP2292597A1///7668-EP2295399A2///7668-EP2298763A1///7668-EP2298772A1///7668-EP2301924A1///7668-EP2305651A1///7668-EP2305667A2///7668-EP2305685A1///7668-EP2305686A1///7668-EP2308838A1///7668-EP2308839A1///7668-EP2308854A1///7668-EP2308867A2///7668-EP2308870A2///7668-EP2309584A1///7668-EP2371797A1///7668-EP2371798A1///7668-EP2371800A1///7668-EP2371804A1///7668-EP2377842A1///7668-EP2380568A1///12641-EP2295402A2///12641-EP2308840A1///12641-EP2316831A1///25535-EP2277868A1///25535-EP2277869A1///25535-EP2277870A1///25535-EP2292608A1///25535-EP2298769A1///25535-EP2308857A1///25535-EP2308878A2///25535-EP2314580A1///25827-EP2272517A1///25827-EP2298746A1///25827-EP2305250A1///25827-EP2305682A1///25827-EP2308879A1///25827-EP2315303A1///5-17-01-00039 (Beilstein Handbook Reference)///3B4-1248///I09-1620///W-108395///F1294-0027///Tetrahydrothiophene 1,1-dioxide; Tetramethylene sulfone///Tetramethylene sulfone; Tetrahydrothiophene 1,1-dioxide///InChI=1/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H///208252-54-4",null,45561,"CHEBI:74794","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74794","A member of the class of tetrahydrothiophenes that is tetrahydrothiophene in which the sulfur has been oxidised to give the corresponding sulfone. A colourless, high-boiling (285C) liquid that is miscible with both water and hydrocarbons, it is used as an industrial solvent, particularly for the purification of hydrocarbon mixtures by liquid-vapour extraction.","C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",{"$nulls":5},"CPD-3747",120.024500496,"SULFOLANE","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",0,1,0,31347,"http://pubchem.ncbi.nlm.nih.gov/compound/31347","chebi///wikidata///metacyc","SULFOLANE///Tetramethylene sulfone///126-33-0///Tetrahydrothiophene 1,1-dioxide///Sulpholane///Sulfolan///Sulphoxaline///1,1-Dioxothiolan///Dioxothiolan///Sulfalone///Thiophan sulfone///Bondelane A///Bondolane A///Thiophane dioxide///Thiacyclopentane dioxide///Cyclotetramethylene sulfone///Tetrahydrothiophene dioxide///Thiolane-1,1-dioxide///Dihydrobutadiene sulfone///Thiophene, tetrahydro-, 1,1-dioxide///Cyclic tetramethylene sulfone///1,1-Dioxidetetrahydrothiophene///thiolane 1,1-dioxide///1,1-Dioxidetetrahydrothiofuran///Dihydrobutadiene sulphone///Tetrahydrothiophene 1-dioxide///Thiocyclopentane-1,1-dioxide///2,3,4,5-Tetrahydrothiophene-1,1-dioxide///NSC 46443///1??-thiolane-1,1-dione///UNII-Y5L06AH4G5///C4H8O2S///Tetrahydrothiofen-1,1-dioxid///CCRIS 2310///HSDB 122///CHEBI:74794///HXJUTPCZVOIRIF-UHFFFAOYSA-N///EINECS 204-783-1///SBB057389///thiolane-1,1-dione///Tetrahydrothiofen-1,1-dioxid [Czech]///TETRAHYDROTHIOPHENE-1,1-DIOXIDE///BRN 0107765///AI3-09541///sulpholan///tetramethylenesulfone///tetramethylenesulphone///tetramethylene-sulfone///tetramethylene sulphone///Thiophane 1,1-dioxide///ACMC-1CMZQ///AC1Q6YTQ///WLN: T5SWTJ///DSSTox_CID_7037///AC1L1LG5///AC1Q1I4D///DSSTox_RID_78286///DSSTox_GSID_27037///SCHEMBL14301///1|E?-thiolane-1,1-dione///T22209_ALDRICH///KSC490Q3R///Tetrahydothiophene-1,1-dioxide///tetrahydrothiophen-1,1-dioxide///Y5L06AH4G5///1,1-Dioxide tetrahydrothiofuran///Jsp001679///CHEMBL3186899///(CH2)4SO2///88965_FLUKA///CTK3J0838///tetra-hydrothiophene-1,1-dioxide///tetrahydro-thiophene-1,1-dioxide///Tetrahydrothiophene, 1,1-dioxide///BB_SC-6657///EBD38266///NSC46443///ZINC3860777///Thiophene, 1,1-dioxide-tetrahydro-///Thiophene,tetrahydro-, 1,1-dioxide///Tox21_200628///ANW-18925///MFCD00005484///NSC-46443///STL268898///ZINC03860777///1-oxo-1|E4-thiolan-1-ium-1-olate///AKOS002676003///AKOS015955444///MCULE-3506686856///NE10398///RP19381///TRA0036185///2,4,5-Tetrahydrothiophene-1,1-dioxide///NCGC00248771-01///NCGC00258182-01///AN-22976///BC200816///CAS-126-33-0///HE027259///HE304522///KB-60651///R591///SC-46369///AB1003528///DB-038059///LS-153187///TR-003859///FT-0689267///ST50998869///EN300-18394///7668-EP2269986A1///7668-EP2269993A1///7668-EP2270002A1///7668-EP2270113A1///7668-EP2272832A1///7668-EP2272849A1///7668-EP2272935A1///7668-EP2275407A1///7668-EP2275414A1///7668-EP2289897A1///7668-EP2292596A2///7668-EP2292597A1///7668-EP2295399A2///7668-EP2298763A1///7668-EP2298772A1///7668-EP2301924A1///7668-EP2305651A1///7668-EP2305667A2///7668-EP2305685A1///7668-EP2305686A1///7668-EP2308838A1///7668-EP2308839A1///7668-EP2308854A1///7668-EP2308867A2///7668-EP2308870A2///7668-EP2309584A1///7668-EP2371797A1///7668-EP2371798A1///7668-EP2371800A1///7668-EP2371804A1///7668-EP2377842A1///7668-EP2380568A1///12641-EP2295402A2///12641-EP2308840A1///12641-EP2316831A1///25535-EP2277868A1///25535-EP2277869A1///25535-EP2277870A1///25535-EP2292608A1///25535-EP2298769A1///25535-EP2308857A1///25535-EP2308878A2///25535-EP2314580A1///25827-EP2272517A1///25827-EP2298746A1///25827-EP2305250A1///25827-EP2305682A1///25827-EP2308879A1///25827-EP2315303A1///5-17-01-00039 (Beilstein Handbook Reference)///3B4-1248///I09-1620///W-108395///F1294-0027///Tetrahydrothiophene 1,1-dioxide; Tetramethylene sulfone///Tetramethylene sulfone; Tetrahydrothiophene 1,1-dioxide///InChI=1/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H///208252-54-4",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.7445041,5145524,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039527893066406, 4867.30029296875), (55.935268402099609, 2798.536376953125), (56.965778350830078, 286942.34375), (58.389850616455078, 2616.207275390625), (62.379898071289062, 2896.20458984375), (65.039283752441406, 11832.3251953125), (67.042564392089844, 3418.994384765625), (67.055107116699219, 5726.25634765625), (68.050285339355469, 6963.51220703125), (70.06610107421875, 6358.49169921875), (78.034645080566406, 32708.78515625), (79.042366027832031, 3922.13232421875), (79.054969787597656, 4039.048828125), (79.142227172851562, 2568.285400390625), (80.050064086914062, 12042.12109375), (81.070556640625, 4121.39990234375), (85.722877502441406, 3080.37646484375), (91.055305480957031, 3324.845947265625), (92.050048828125, 14379.8154296875), (92.483047485351562, 3259.63232421875), (93.034072875976562, 4077.9091796875), (93.057952880859375, 4854.67431640625), (93.070343017578125, 2966.45263671875), (94.065361022949219, 5574.8076171875), (95.037117004394531, 12281.70703125), (95.049552917480469, 13844.845703125), (96.045028686523438, 343301.875), (97.048583984375, 9626.94140625), (97.991966247558594, 5432.48681640625), (106.02949523925781, 3128.519775390625), (106.30808258056641, 2932.88525390625), (108.04486846923828, 45282.1484375), (110.05340576171875, 5853.14794921875), (110.06055450439453, 113390.0625), (111.03179168701172, 11496.9599609375), (111.04463195800781, 51802.7734375), (112.09784698486328, 2863.287841796875), (117.13288116455078, 2989.8310546875), (120.04475402832031, 47722.4453125), (121.02877044677734, 93226.203125), (121.06488037109375, 5493.12646484375), (122.03617095947266, 5626.7666015625), (124.03965759277344, 121098.5703125), (124.08978271484375, 2794.8828125), (137.05023193359375, 3921.574462890625), (137.05961608886719, 27337.845703125), (137.09649658203125, 4363.77978515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RQPNXPWEGVCPCX-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0372345116187,"RQPNXPWEGVCPCX-UHFFFAOYSA-N",108962,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N",{"$nulls":5},"CPD-16592",120.024500496,"3-mercaptobutyric acid","InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N",0,1,0,9964084,"http://pubchem.ncbi.nlm.nih.gov/compound/9964084","metacyc","3-mercaptobutyric acid///3-mercaptobutanoic acid///Butanoic acid, 3-mercapto-, (R)-///26473-49-4///ACMC-20ml8l///Butanoic acid, 3-mercapto-///SCHEMBL98745///CTK0J3246///RQPNXPWEGVCPCX-UHFFFAOYSA-N///115395-16-9///AKOS010616361///NE34218///OR205751",null,108962,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N",{"$nulls":5},"CPD-16592",120.024500496,"3-mercaptobutyric acid","InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N",0,1,0,9964084,"http://pubchem.ncbi.nlm.nih.gov/compound/9964084","metacyc","3-mercaptobutyric acid///3-mercaptobutanoic acid///Butanoic acid, 3-mercapto-, (R)-///26473-49-4///ACMC-20ml8l///Butanoic acid, 3-mercapto-///SCHEMBL98745///CTK0J3246///RQPNXPWEGVCPCX-UHFFFAOYSA-N///115395-16-9///AKOS010616361///NE34218///OR205751",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.7445041,5145524,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039527893066406, 4867.30029296875), (55.935268402099609, 2798.536376953125), (56.965778350830078, 286942.34375), (58.389850616455078, 2616.207275390625), (62.379898071289062, 2896.20458984375), (65.039283752441406, 11832.3251953125), (67.042564392089844, 3418.994384765625), (67.055107116699219, 5726.25634765625), (68.050285339355469, 6963.51220703125), (70.06610107421875, 6358.49169921875), (78.034645080566406, 32708.78515625), (79.042366027832031, 3922.13232421875), (79.054969787597656, 4039.048828125), (79.142227172851562, 2568.285400390625), (80.050064086914062, 12042.12109375), (81.070556640625, 4121.39990234375), (85.722877502441406, 3080.37646484375), (91.055305480957031, 3324.845947265625), (92.050048828125, 14379.8154296875), (92.483047485351562, 3259.63232421875), (93.034072875976562, 4077.9091796875), (93.057952880859375, 4854.67431640625), (93.070343017578125, 2966.45263671875), (94.065361022949219, 5574.8076171875), (95.037117004394531, 12281.70703125), (95.049552917480469, 13844.845703125), (96.045028686523438, 343301.875), (97.048583984375, 9626.94140625), (97.991966247558594, 5432.48681640625), (106.02949523925781, 3128.519775390625), (106.30808258056641, 2932.88525390625), (108.04486846923828, 45282.1484375), (110.05340576171875, 5853.14794921875), (110.06055450439453, 113390.0625), (111.03179168701172, 11496.9599609375), (111.04463195800781, 51802.7734375), (112.09784698486328, 2863.287841796875), (117.13288116455078, 2989.8310546875), (120.04475402832031, 47722.4453125), (121.02877044677734, 93226.203125), (121.06488037109375, 5493.12646484375), (122.03617095947266, 5626.7666015625), (124.03965759277344, 121098.5703125), (124.08978271484375, 2794.8828125), (137.05023193359375, 3921.574462890625), (137.05961608886719, 27337.845703125), (137.09649658203125, 4363.77978515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CAOMCZAIALVUPA-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0372345116187,"CAOMCZAIALVUPA-UHFFFAOYSA-N",13783,"CHEBI:49016///CHEBI:1438","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49016///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:1438","A thia fatty acid anion that is the conjugate base of 3-(methylthio)propionic acid.///A thia fatty acid acid consisting of propionic acid with a methylthio substituent at the 3-position; an intermediate in mammalian methionine metabolism in vitro. The simplest known phytotoxin, it is a blight-inducing toxin produced by the cassava pathogen Xanthomonas campestris manihotis.","C4H8O2S","HMDB01527","http://www.hmdb.ca/metabolites/HMDB01527",null,"InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",null,"C08276","http://www.genome.jp/dbget-bin/www_bget?C08276","LMFA01130006","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01130006","CPD-7672",120.024500496,"3-(Methylthio)propionic acid","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",0,1,0,563,"http://pubchem.ncbi.nlm.nih.gov/compound/563","chebi///lipidmaps///metacyc///hmdb","3-(Methylthio)propionic acid///4-Thiapentanoic acid///646-01-5///3-methylthiopropionate///3-methylthiopropionic acid///3-Methylmercaptopropionic Acid///4-Thiapentanoate///3-(Methylsulfanyl)propanoic acid///3-(methylthio)propionate///3-methyl-thiopropionic acid///3-(methylsulfanyl)propanoate///3-(Methylthio)propanoic acid///3-methylsulfanylpropanoic acid///CHEBI:1438///3-Methylsulfanyl-Propionic Acid///Propanoic acid, 3-(methylthio)-///Propionic acid, 3-(methylthio)-///CAOMCZAIALVUPA-UHFFFAOYSA-N///3-(methyl-sulfanyl)-propanoic acid///T5887708///AC1Q4HDY///ACMC-209nn8///3(methylthio)propanoic acid///AC1L19IM///AC1Q5WG3///UNII-F523ALI47D///KSC498A3D///SCHEMBL342851///CHEMBL116212///F523ALI47D///Propanoic acid,3-(methylthio)-///CTK3J8031///HMDB01527///3-(Methylmercapto)propionic Acid///3-(Methylsulfanyl)propanoic acid #///ZINC1531044///EINECS 211-460-9///ANW-34914///AR-1G4753///LMFA01130006///AKOS000202219///MCULE-9550032941///VZ26103///AN-47076///OR021638///TL8004599///FT-0613814///M0811///C08276",null,13783,"CHEBI:49016///CHEBI:1438","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49016///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:1438","A thia fatty acid anion that is the conjugate base of 3-(methylthio)propionic acid.///A thia fatty acid acid consisting of propionic acid with a methylthio substituent at the 3-position; an intermediate in mammalian methionine metabolism in vitro. The simplest known phytotoxin, it is a blight-inducing toxin produced by the cassava pathogen Xanthomonas campestris manihotis.","C4H8O2S","HMDB01527","http://www.hmdb.ca/metabolites/HMDB01527",null,"InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",null,"C08276","http://www.genome.jp/dbget-bin/www_bget?C08276","LMFA01130006","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01130006","CPD-7672",120.024500496,"3-(Methylthio)propionic acid","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",0,1,0,563,"http://pubchem.ncbi.nlm.nih.gov/compound/563","chebi///lipidmaps///metacyc///hmdb","3-(Methylthio)propionic acid///4-Thiapentanoic acid///646-01-5///3-methylthiopropionate///3-methylthiopropionic acid///3-Methylmercaptopropionic Acid///4-Thiapentanoate///3-(Methylsulfanyl)propanoic acid///3-(methylthio)propionate///3-methyl-thiopropionic acid///3-(methylsulfanyl)propanoate///3-(Methylthio)propanoic acid///3-methylsulfanylpropanoic acid///CHEBI:1438///3-Methylsulfanyl-Propionic Acid///Propanoic acid, 3-(methylthio)-///Propionic acid, 3-(methylthio)-///CAOMCZAIALVUPA-UHFFFAOYSA-N///3-(methyl-sulfanyl)-propanoic acid///T5887708///AC1Q4HDY///ACMC-209nn8///3(methylthio)propanoic acid///AC1L19IM///AC1Q5WG3///UNII-F523ALI47D///KSC498A3D///SCHEMBL342851///CHEMBL116212///F523ALI47D///Propanoic acid,3-(methylthio)-///CTK3J8031///HMDB01527///3-(Methylmercapto)propionic Acid///3-(Methylsulfanyl)propanoic acid #///ZINC1531044///EINECS 211-460-9///ANW-34914///AR-1G4753///LMFA01130006///AKOS000202219///MCULE-9550032941///VZ26103///AN-47076///OR021638///TL8004599///FT-0613814///M0811///C08276",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.7445041,5145524,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039527893066406, 4867.30029296875), (55.935268402099609, 2798.536376953125), (56.965778350830078, 286942.34375), (58.389850616455078, 2616.207275390625), (62.379898071289062, 2896.20458984375), (65.039283752441406, 11832.3251953125), (67.042564392089844, 3418.994384765625), (67.055107116699219, 5726.25634765625), (68.050285339355469, 6963.51220703125), (70.06610107421875, 6358.49169921875), (78.034645080566406, 32708.78515625), (79.042366027832031, 3922.13232421875), (79.054969787597656, 4039.048828125), (79.142227172851562, 2568.285400390625), (80.050064086914062, 12042.12109375), (81.070556640625, 4121.39990234375), (85.722877502441406, 3080.37646484375), (91.055305480957031, 3324.845947265625), (92.050048828125, 14379.8154296875), (92.483047485351562, 3259.63232421875), (93.034072875976562, 4077.9091796875), (93.057952880859375, 4854.67431640625), (93.070343017578125, 2966.45263671875), (94.065361022949219, 5574.8076171875), (95.037117004394531, 12281.70703125), (95.049552917480469, 13844.845703125), (96.045028686523438, 343301.875), (97.048583984375, 9626.94140625), (97.991966247558594, 5432.48681640625), (106.02949523925781, 3128.519775390625), (106.30808258056641, 2932.88525390625), (108.04486846923828, 45282.1484375), (110.05340576171875, 5853.14794921875), (110.06055450439453, 113390.0625), (111.03179168701172, 11496.9599609375), (111.04463195800781, 51802.7734375), (112.09784698486328, 2863.287841796875), (117.13288116455078, 2989.8310546875), (120.04475402832031, 47722.4453125), (121.02877044677734, 93226.203125), (121.06488037109375, 5493.12646484375), (122.03617095947266, 5626.7666015625), (124.03965759277344, 121098.5703125), (124.08978271484375, 2794.8828125), (137.05023193359375, 3921.574462890625), (137.05961608886719, 27337.845703125), (137.09649658203125, 4363.77978515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HZYCAKGEXXKCDM-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0372345116187,"HZYCAKGEXXKCDM-UHFFFAOYSA-N",46229,{"$nulls":3},"C4H8O2S","HMDB35646","http://www.hmdb.ca/metabolites/HMDB35646",null,"InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",{"$nulls":6},120.024500496,"Methyl (methylthio)acetate","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",0,1,0,85522,"http://pubchem.ncbi.nlm.nih.gov/compound/85522","hmdb","Methyl (methylthio)acetate///Methyl 2-(methylthio)acetate///16630-66-3///methyl 2-(methylsulfanyl)acetate///Methyl (methylithio)acetate///Methyl S-methylthioglycolate///methyl 2-methylsulfanylacetate///Acetic acid, (methylthio)-, methyl ester///HZYCAKGEXXKCDM-UHFFFAOYSA-N///Methyl (methylmercapto)acetate///ACMC-1C4WC///AC1L39NF///methyl (methylthio) acetate///methyl 3-methylthio acetate///UNII-GN58C28ML9///W400300_ALDRICH///359440_ALDRICH///AC1Q449J///GN58C28ML9///SCHEMBL1780903///69340_FLUKA///CTK4D2299///Methyl (methylsulfanyl)acetate #///AC1Q6030///ACT08734///ZINC4262387///EINECS 240-683-4///(Methylthio)acetic Acid Methyl Ester///AR-1J4443///ZINC04262387///AKOS005259026///methylsulfanyl-acetic acid methyl ester///TRA0082846///AJ-49887///AK-47927///AN-17480///OR012322///SC-20536///AB0129642///Acetic acid,2-(methylthio)-, methyl ester///DB-030006///KB-117057///TC-166309///FT-0637387///M2296///EN300-62323///X-4003///I09-1652",null,46229,{"$nulls":3},"C4H8O2S","HMDB35646","http://www.hmdb.ca/metabolites/HMDB35646",null,"InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",{"$nulls":6},120.024500496,"Methyl (methylthio)acetate","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",0,1,0,85522,"http://pubchem.ncbi.nlm.nih.gov/compound/85522","hmdb","Methyl (methylthio)acetate///Methyl 2-(methylthio)acetate///16630-66-3///methyl 2-(methylsulfanyl)acetate///Methyl (methylithio)acetate///Methyl S-methylthioglycolate///methyl 2-methylsulfanylacetate///Acetic acid, (methylthio)-, methyl ester///HZYCAKGEXXKCDM-UHFFFAOYSA-N///Methyl (methylmercapto)acetate///ACMC-1C4WC///AC1L39NF///methyl (methylthio) acetate///methyl 3-methylthio acetate///UNII-GN58C28ML9///W400300_ALDRICH///359440_ALDRICH///AC1Q449J///GN58C28ML9///SCHEMBL1780903///69340_FLUKA///CTK4D2299///Methyl (methylsulfanyl)acetate #///AC1Q6030///ACT08734///ZINC4262387///EINECS 240-683-4///(Methylthio)acetic Acid Methyl Ester///AR-1J4443///ZINC04262387///AKOS005259026///methylsulfanyl-acetic acid methyl ester///TRA0082846///AJ-49887///AK-47927///AN-17480///OR012322///SC-20536///AB0129642///Acetic acid,2-(methylthio)-, methyl ester///DB-030006///KB-117057///TC-166309///FT-0637387///M2296///EN300-62323///X-4003///I09-1652",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.7445041,5145524,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039527893066406, 4867.30029296875), (55.935268402099609, 2798.536376953125), (56.965778350830078, 286942.34375), (58.389850616455078, 2616.207275390625), (62.379898071289062, 2896.20458984375), (65.039283752441406, 11832.3251953125), (67.042564392089844, 3418.994384765625), (67.055107116699219, 5726.25634765625), (68.050285339355469, 6963.51220703125), (70.06610107421875, 6358.49169921875), (78.034645080566406, 32708.78515625), (79.042366027832031, 3922.13232421875), (79.054969787597656, 4039.048828125), (79.142227172851562, 2568.285400390625), (80.050064086914062, 12042.12109375), (81.070556640625, 4121.39990234375), (85.722877502441406, 3080.37646484375), (91.055305480957031, 3324.845947265625), (92.050048828125, 14379.8154296875), (92.483047485351562, 3259.63232421875), (93.034072875976562, 4077.9091796875), (93.057952880859375, 4854.67431640625), (93.070343017578125, 2966.45263671875), (94.065361022949219, 5574.8076171875), (95.037117004394531, 12281.70703125), (95.049552917480469, 13844.845703125), (96.045028686523438, 343301.875), (97.048583984375, 9626.94140625), (97.991966247558594, 5432.48681640625), (106.02949523925781, 3128.519775390625), (106.30808258056641, 2932.88525390625), (108.04486846923828, 45282.1484375), (110.05340576171875, 5853.14794921875), (110.06055450439453, 113390.0625), (111.03179168701172, 11496.9599609375), (111.04463195800781, 51802.7734375), (112.09784698486328, 2863.287841796875), (117.13288116455078, 2989.8310546875), (120.04475402832031, 47722.4453125), (121.02877044677734, 93226.203125), (121.06488037109375, 5493.12646484375), (122.03617095947266, 5626.7666015625), (124.03965759277344, 121098.5703125), (124.08978271484375, 2794.8828125), (137.05023193359375, 3921.574462890625), (137.05961608886719, 27337.845703125), (137.09649658203125, 4363.77978515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LDTLDBDUBGAEDT-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0372345116187,"LDTLDBDUBGAEDT-UHFFFAOYSA-N",66752,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",{"$nulls":5},"CPD-16950",120.024500496,"METHYL 3-MERCAPTOPROPIONATE","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",0,1,0,18050,"http://pubchem.ncbi.nlm.nih.gov/compound/18050","metacyc","METHYL 3-MERCAPTOPROPIONATE///2935-90-2///Methyl 3-sulfanylpropanoate///Methyl3-mercaptopropionate///3-Mercaptopropionic acid methyl ester///Propanoic acid, 3-mercapto-, methyl ester///methyl 3-mercaptopropanoate///Propionic acid, 3-mercapto-, methyl ester///Methyl .beta.-mercaptopropionate///HSDB 5905///LDTLDBDUBGAEDT-UHFFFAOYSA-N///EINECS 220-912-4///NSC 137814///methyl-mercaptopropanoate///DSSTox_CID_7509///ACMC-209h8g///methyl-3-mercaptopropanoate///UNII-V920F0BCRZ///methyl 3-mercaptopropionoate///Methyl 3-sulphanylpropanoate///DSSTox_RID_78480///methyl 3 -mercaptopropanoate///methyl 3-mercapto-propionate///V920F0BCRZ///DSSTox_GSID_27509///Methyl-3-mercapto propionate///Methyl beta-mercaptopropionate///Methyl 3-sulfanylpropanoate #///SCHEMBL162344///108987_ALDRICH///3-mercaptopropionic acid methyl///AC1L2B92///Jsp005590///CHEMBL3188420///CTK3J0009///LDTLDBDUBGAEDT-UHFFFAOYSA-///ZINC3860879///Tox21_200030///ANW-26606///NSC137814///ZINC03860879///3-mercapto-propionic acid methyl ester///3-mercaptopropionic acid, methyl ester///AKOS009031173///MCULE-1695345183///NSC-137814///RP19380///TRA0055252///NCGC00248499-01///NCGC00257584-01///AN-20199///BC219495///KB-54157///OR021637///OR254013///Propanoic acid,3-mercapto-, methyl ester///CAS-2935-90-2///LS-121512///TR-012791///FT-0628568///LT02056497///M1434///V4531///Propionic acid, 3-mercapto-, methyl ester (8CI)///I09-1123///Q-200382///F0001-0912///InChI=1/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3",null,66752,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",{"$nulls":5},"CPD-16950",120.024500496,"METHYL 3-MERCAPTOPROPIONATE","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",0,1,0,18050,"http://pubchem.ncbi.nlm.nih.gov/compound/18050","metacyc","METHYL 3-MERCAPTOPROPIONATE///2935-90-2///Methyl 3-sulfanylpropanoate///Methyl3-mercaptopropionate///3-Mercaptopropionic acid methyl ester///Propanoic acid, 3-mercapto-, methyl ester///methyl 3-mercaptopropanoate///Propionic acid, 3-mercapto-, methyl ester///Methyl .beta.-mercaptopropionate///HSDB 5905///LDTLDBDUBGAEDT-UHFFFAOYSA-N///EINECS 220-912-4///NSC 137814///methyl-mercaptopropanoate///DSSTox_CID_7509///ACMC-209h8g///methyl-3-mercaptopropanoate///UNII-V920F0BCRZ///methyl 3-mercaptopropionoate///Methyl 3-sulphanylpropanoate///DSSTox_RID_78480///methyl 3 -mercaptopropanoate///methyl 3-mercapto-propionate///V920F0BCRZ///DSSTox_GSID_27509///Methyl-3-mercapto propionate///Methyl beta-mercaptopropionate///Methyl 3-sulfanylpropanoate #///SCHEMBL162344///108987_ALDRICH///3-mercaptopropionic acid methyl///AC1L2B92///Jsp005590///CHEMBL3188420///CTK3J0009///LDTLDBDUBGAEDT-UHFFFAOYSA-///ZINC3860879///Tox21_200030///ANW-26606///NSC137814///ZINC03860879///3-mercapto-propionic acid methyl ester///3-mercaptopropionic acid, methyl ester///AKOS009031173///MCULE-1695345183///NSC-137814///RP19380///TRA0055252///NCGC00248499-01///NCGC00257584-01///AN-20199///BC219495///KB-54157///OR021637///OR254013///Propanoic acid,3-mercapto-, methyl ester///CAS-2935-90-2///LS-121512///TR-012791///FT-0628568///LT02056497///M1434///V4531///Propionic acid, 3-mercapto-, methyl ester (8CI)///I09-1123///Q-200382///F0001-0912///InChI=1/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.7445041,5145524,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039527893066406, 4867.30029296875), (55.935268402099609, 2798.536376953125), (56.965778350830078, 286942.34375), (58.389850616455078, 2616.207275390625), (62.379898071289062, 2896.20458984375), (65.039283752441406, 11832.3251953125), (67.042564392089844, 3418.994384765625), (67.055107116699219, 5726.25634765625), (68.050285339355469, 6963.51220703125), (70.06610107421875, 6358.49169921875), (78.034645080566406, 32708.78515625), (79.042366027832031, 3922.13232421875), (79.054969787597656, 4039.048828125), (79.142227172851562, 2568.285400390625), (80.050064086914062, 12042.12109375), (81.070556640625, 4121.39990234375), (85.722877502441406, 3080.37646484375), (91.055305480957031, 3324.845947265625), (92.050048828125, 14379.8154296875), (92.483047485351562, 3259.63232421875), (93.034072875976562, 4077.9091796875), (93.057952880859375, 4854.67431640625), (93.070343017578125, 2966.45263671875), (94.065361022949219, 5574.8076171875), (95.037117004394531, 12281.70703125), (95.049552917480469, 13844.845703125), (96.045028686523438, 343301.875), (97.048583984375, 9626.94140625), (97.991966247558594, 5432.48681640625), (106.02949523925781, 3128.519775390625), (106.30808258056641, 2932.88525390625), (108.04486846923828, 45282.1484375), (110.05340576171875, 5853.14794921875), (110.06055450439453, 113390.0625), (111.03179168701172, 11496.9599609375), (111.04463195800781, 51802.7734375), (112.09784698486328, 2863.287841796875), (117.13288116455078, 2989.8310546875), (120.04475402832031, 47722.4453125), (121.02877044677734, 93226.203125), (121.06488037109375, 5493.12646484375), (122.03617095947266, 5626.7666015625), (124.03965759277344, 121098.5703125), (124.08978271484375, 2794.8828125), (137.05023193359375, 3921.574462890625), (137.05961608886719, 27337.845703125), (137.09649658203125, 4363.77978515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DTRIDVOOPAQEEL-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0372345116187,"DTRIDVOOPAQEEL-UHFFFAOYSA-N",25117,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N",{"$nulls":5},"CPD-16589",120.024500496,"4-Mercaptobutyric acid","InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N",0,1,0,25700,"http://pubchem.ncbi.nlm.nih.gov/compound/25700","metacyc","4-Mercaptobutyric acid///13095-73-3///Butanoic acid, 4-mercapto-///GMBA///delta-Mercaptobutyricacid///gamma-Mercaptobutyric acid///4-Mercaptobutanoic acid///CHEMBL1076479///BUTYRIC ACID, 4-MERCAPTO-///EINECS 236-013-5///BRN 0773863///4-Thiobutyric Acid///4-sulfanylbutanoic acid///Butanoic acid,4-mercapto-///SCHEMBL37529///AC1L19K9///CTK4B7004///DTRIDVOOPAQEEL-UHFFFAOYSA-N///13095-66-4 (Parent)///ZINC5112980///7264AF///BDBM50311532///AKOS009075879///4-Mercaptobutyric acid, technical grade///KB191261///LP061312///LS-48095///KB-192997///TX-012058///AM20080221///FT-0671084///4-03-00-00777 (Beilstein Handbook Reference)",null,25117,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N",{"$nulls":5},"CPD-16589",120.024500496,"4-Mercaptobutyric acid","InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N",0,1,0,25700,"http://pubchem.ncbi.nlm.nih.gov/compound/25700","metacyc","4-Mercaptobutyric acid///13095-73-3///Butanoic acid, 4-mercapto-///GMBA///delta-Mercaptobutyricacid///gamma-Mercaptobutyric acid///4-Mercaptobutanoic acid///CHEMBL1076479///BUTYRIC ACID, 4-MERCAPTO-///EINECS 236-013-5///BRN 0773863///4-Thiobutyric Acid///4-sulfanylbutanoic acid///Butanoic acid,4-mercapto-///SCHEMBL37529///AC1L19K9///CTK4B7004///DTRIDVOOPAQEEL-UHFFFAOYSA-N///13095-66-4 (Parent)///ZINC5112980///7264AF///BDBM50311532///AKOS009075879///4-Mercaptobutyric acid, technical grade///KB191261///LP061312///LS-48095///KB-192997///TX-012058///AM20080221///FT-0671084///4-03-00-00777 (Beilstein Handbook Reference)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.7445041,5145524,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039527893066406, 4867.30029296875), (55.935268402099609, 2798.536376953125), (56.965778350830078, 286942.34375), (58.389850616455078, 2616.207275390625), (62.379898071289062, 2896.20458984375), (65.039283752441406, 11832.3251953125), (67.042564392089844, 3418.994384765625), (67.055107116699219, 5726.25634765625), (68.050285339355469, 6963.51220703125), (70.06610107421875, 6358.49169921875), (78.034645080566406, 32708.78515625), (79.042366027832031, 3922.13232421875), (79.054969787597656, 4039.048828125), (79.142227172851562, 2568.285400390625), (80.050064086914062, 12042.12109375), (81.070556640625, 4121.39990234375), (85.722877502441406, 3080.37646484375), (91.055305480957031, 3324.845947265625), (92.050048828125, 14379.8154296875), (92.483047485351562, 3259.63232421875), (93.034072875976562, 4077.9091796875), (93.057952880859375, 4854.67431640625), (93.070343017578125, 2966.45263671875), (94.065361022949219, 5574.8076171875), (95.037117004394531, 12281.70703125), (95.049552917480469, 13844.845703125), (96.045028686523438, 343301.875), (97.048583984375, 9626.94140625), (97.991966247558594, 5432.48681640625), (106.02949523925781, 3128.519775390625), (106.30808258056641, 2932.88525390625), (108.04486846923828, 45282.1484375), (110.05340576171875, 5853.14794921875), (110.06055450439453, 113390.0625), (111.03179168701172, 11496.9599609375), (111.04463195800781, 51802.7734375), (112.09784698486328, 2863.287841796875), (117.13288116455078, 2989.8310546875), (120.04475402832031, 47722.4453125), (121.02877044677734, 93226.203125), (121.06488037109375, 5493.12646484375), (122.03617095947266, 5626.7666015625), (124.03965759277344, 121098.5703125), (124.08978271484375, 2794.8828125), (137.05023193359375, 3921.574462890625), (137.05961608886719, 27337.845703125), (137.09649658203125, 4363.77978515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FTWHFXMUJQRNBK-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",4.03341096759E-4,"FTWHFXMUJQRNBK-UHFFFAOYSA-N",31719,{"$nulls":3},"C5H9NO2","HMDB30409","http://www.hmdb.ca/metabolites/HMDB30409",null,"InChI=1S/C5H9NO2/c1-4(2-3-6)5(7)8/h1-3,6H2,(H,7,8)","FTWHFXMUJQRNBK-UHFFFAOYSA-N",{"$nulls":6},115.063328528,"4-amino-2-methylenebutanoic acid","InChI=1S/C5H9NO2/c1-4(2-3-6)5(7)8/h1-3,6H2,(H,7,8)","FTWHFXMUJQRNBK-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c1-4(2-3-6)5(7)8/h1-3,6H2,(H,7,8)","FTWHFXMUJQRNBK-UHFFFAOYSA-N",0,1,0,5318003,"http://pubchem.ncbi.nlm.nih.gov/compound/5318003","hmdb","4-amino-2-methylenebutanoic acid///4-amino-2-methylidenebutanoic acid///Butanoic acid, 4-amino-2-methylene-///65370-67-4///AC1NSW8O///SCHEMBL22213///2-(2-Aminoethyl)acrylic acid///CTK1J7069///AKOS006342414///OR320539",null,31719,{"$nulls":3},"C5H9NO2","HMDB30409","http://www.hmdb.ca/metabolites/HMDB30409",null,"InChI=1S/C5H9NO2/c1-4(2-3-6)5(7)8/h1-3,6H2,(H,7,8)","FTWHFXMUJQRNBK-UHFFFAOYSA-N",{"$nulls":6},115.063328528,"4-amino-2-methylenebutanoic acid","InChI=1S/C5H9NO2/c1-4(2-3-6)5(7)8/h1-3,6H2,(H,7,8)","FTWHFXMUJQRNBK-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c1-4(2-3-6)5(7)8/h1-3,6H2,(H,7,8)","FTWHFXMUJQRNBK-UHFFFAOYSA-N",0,1,0,5318003,"http://pubchem.ncbi.nlm.nih.gov/compound/5318003","hmdb","4-amino-2-methylenebutanoic acid///4-amino-2-methylidenebutanoic acid///Butanoic acid, 4-amino-2-methylene-///65370-67-4///AC1NSW8O///SCHEMBL22213///2-(2-Aminoethyl)acrylic acid///CTK1J7069///AKOS006342414///OR320539",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.7445041,5145524,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039527893066406, 4867.30029296875), (55.935268402099609, 2798.536376953125), (56.965778350830078, 286942.34375), (58.389850616455078, 2616.207275390625), (62.379898071289062, 2896.20458984375), (65.039283752441406, 11832.3251953125), (67.042564392089844, 3418.994384765625), (67.055107116699219, 5726.25634765625), (68.050285339355469, 6963.51220703125), (70.06610107421875, 6358.49169921875), (78.034645080566406, 32708.78515625), (79.042366027832031, 3922.13232421875), (79.054969787597656, 4039.048828125), (79.142227172851562, 2568.285400390625), (80.050064086914062, 12042.12109375), (81.070556640625, 4121.39990234375), (85.722877502441406, 3080.37646484375), (91.055305480957031, 3324.845947265625), (92.050048828125, 14379.8154296875), (92.483047485351562, 3259.63232421875), (93.034072875976562, 4077.9091796875), (93.057952880859375, 4854.67431640625), (93.070343017578125, 2966.45263671875), (94.065361022949219, 5574.8076171875), (95.037117004394531, 12281.70703125), (95.049552917480469, 13844.845703125), (96.045028686523438, 343301.875), (97.048583984375, 9626.94140625), (97.991966247558594, 5432.48681640625), (106.02949523925781, 3128.519775390625), (106.30808258056641, 2932.88525390625), (108.04486846923828, 45282.1484375), (110.05340576171875, 5853.14794921875), (110.06055450439453, 113390.0625), (111.03179168701172, 11496.9599609375), (111.04463195800781, 51802.7734375), (112.09784698486328, 2863.287841796875), (117.13288116455078, 2989.8310546875), (120.04475402832031, 47722.4453125), (121.02877044677734, 93226.203125), (121.06488037109375, 5493.12646484375), (122.03617095947266, 5626.7666015625), (124.03965759277344, 121098.5703125), (124.08978271484375, 2794.8828125), (137.05023193359375, 3921.574462890625), (137.05961608886719, 27337.845703125), (137.09649658203125, 4363.77978515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ONIBWKKTOPOVIA-BYPYZUCNSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.93996061133E-4,"ONIBWKKTOPOVIA-BYPYZUCNSA-N",88580,"CHEBI:17203///CHEBI:32864///CHEBI:32862","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17203///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32864///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32862","An optically active form of prolinate having L-configuration.///An optically active form of prolinium having L-configuration.///Pyrrolidine in which the pro-S hydrogen at position 2 is substituted by a carboxylic acid group. L-Proline is the only one of the twenty DNA-encoded amino acids which has a secondary amino group alpha to the carboxyl group. It is an essential component of collagen and is important for proper functioning of joints and tendons. It also helps maintain and strengthen heart muscles.","C5H9NO2","HMDB00162","http://www.hmdb.ca/metabolites/HMDB00162",null,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1","ONIBWKKTOPOVIA-BYPYZUCNSA-N",null,"C00148","http://www.genome.jp/dbget-bin/www_bget?C00148",null,null,"PRO",115.063328528,"L-proline","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)","ONIBWKKTOPOVIA-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1","ONIBWKKTOPOVIA-BYPYZUCNSA-N",0,1,0,145742,"http://pubchem.ncbi.nlm.nih.gov/compound/145742","chebi///wikidata///metacyc///hmdb","L-proline///147-85-3///L-(-)-Proline///proline///(S)-Pyrrolidine-2-carboxylic acid///(-)-(S)-Proline///(-)-Proline///2-pyrrolidinecarboxylic acid///(S)-2-Pyrrolidinecarboxylic acid///(-)-2-Pyrrolidinecarboxylic acid///Prolinum///(S)-Proline///Proline, L-///(2S)-pyrrolidine-2-carboxylic acid///L-Pyrrolidine-2-carboxylic acid///prolina///L-alpha-Pyrrolidinecarboxylic acid///(S)-2-Carboxypyrrolidine///L-Prolin///Prolinum [Latin]///Prolina [Spanish]///(L)-PROLINE///Proline (VAN)///H-Pro-OH///Proline [USAN:INN]///(S)-(-)-Proline///2-Pyrrolidinecarboxylic acid, (S)-///FEMA Number 3319///PRO (IUPAC abbreviation)///FEMA No. 3319///CB 1707///HSDB 1210///UNII-9DLQ4CIU6V///Carboxypyrrolidine///AI3-26710///CHEMBL54922///Proline (USP)///L-Proline-15N///AmbotzHAA1126///CHEBI:17203///2-Pyrrolidinecarboxylate///EINECS 205-702-2///NSC 46703///bmse000047///L-(2,3-3H)Proline///(S)-2-Pyrralidinecarboxylate///(S)-2-Pyrrolidinecarboxylate///(-)-2-Pyrrolidinecarboxylate///P5607_SIGMA///P8865_SIGMA",null,88580,"CHEBI:17203///CHEBI:32864///CHEBI:32862","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17203///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32864///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32862","An optically active form of prolinate having L-configuration.///An optically active form of prolinium having L-configuration.///Pyrrolidine in which the pro-S hydrogen at position 2 is substituted by a carboxylic acid group. L-Proline is the only one of the twenty DNA-encoded amino acids which has a secondary amino group alpha to the carboxyl group. It is an essential component of collagen and is important for proper functioning of joints and tendons. It also helps maintain and strengthen heart muscles.","C5H9NO2","HMDB00162","http://www.hmdb.ca/metabolites/HMDB00162",null,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1","ONIBWKKTOPOVIA-BYPYZUCNSA-N",null,"C00148","http://www.genome.jp/dbget-bin/www_bget?C00148",null,null,"PRO",115.063328528,"L-proline","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)","ONIBWKKTOPOVIA-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1","ONIBWKKTOPOVIA-BYPYZUCNSA-N",0,1,0,145742,"http://pubchem.ncbi.nlm.nih.gov/compound/145742","chebi///wikidata///metacyc///hmdb","L-proline///147-85-3///L-(-)-Proline///proline///(S)-Pyrrolidine-2-carboxylic acid///(-)-(S)-Proline///(-)-Proline///2-pyrrolidinecarboxylic acid///(S)-2-Pyrrolidinecarboxylic acid///(-)-2-Pyrrolidinecarboxylic acid///Prolinum///(S)-Proline///Proline, L-///(2S)-pyrrolidine-2-carboxylic acid///L-Pyrrolidine-2-carboxylic acid///prolina///L-alpha-Pyrrolidinecarboxylic acid///(S)-2-Carboxypyrrolidine///L-Prolin///Prolinum [Latin]///Prolina [Spanish]///(L)-PROLINE///Proline (VAN)///H-Pro-OH///Proline [USAN:INN]///(S)-(-)-Proline///2-Pyrrolidinecarboxylic acid, (S)-///FEMA Number 3319///PRO (IUPAC abbreviation)///FEMA No. 3319///CB 1707///HSDB 1210///UNII-9DLQ4CIU6V///Carboxypyrrolidine///AI3-26710///CHEMBL54922///Proline (USP)///L-Proline-15N///AmbotzHAA1126///CHEBI:17203///2-Pyrrolidinecarboxylate///EINECS 205-702-2///NSC 46703///bmse000047///L-(2,3-3H)Proline///(S)-2-Pyrralidinecarboxylate///(S)-2-Pyrrolidinecarboxylate///(-)-2-Pyrrolidinecarboxylate///P5607_SIGMA///P8865_SIGMA",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.7445041,5145524,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039527893066406, 4867.30029296875), (55.935268402099609, 2798.536376953125), (56.965778350830078, 286942.34375), (58.389850616455078, 2616.207275390625), (62.379898071289062, 2896.20458984375), (65.039283752441406, 11832.3251953125), (67.042564392089844, 3418.994384765625), (67.055107116699219, 5726.25634765625), (68.050285339355469, 6963.51220703125), (70.06610107421875, 6358.49169921875), (78.034645080566406, 32708.78515625), (79.042366027832031, 3922.13232421875), (79.054969787597656, 4039.048828125), (79.142227172851562, 2568.285400390625), (80.050064086914062, 12042.12109375), (81.070556640625, 4121.39990234375), (85.722877502441406, 3080.37646484375), (91.055305480957031, 3324.845947265625), (92.050048828125, 14379.8154296875), (92.483047485351562, 3259.63232421875), (93.034072875976562, 4077.9091796875), (93.057952880859375, 4854.67431640625), (93.070343017578125, 2966.45263671875), (94.065361022949219, 5574.8076171875), (95.037117004394531, 12281.70703125), (95.049552917480469, 13844.845703125), (96.045028686523438, 343301.875), (97.048583984375, 9626.94140625), (97.991966247558594, 5432.48681640625), (106.02949523925781, 3128.519775390625), (106.30808258056641, 2932.88525390625), (108.04486846923828, 45282.1484375), (110.05340576171875, 5853.14794921875), (110.06055450439453, 113390.0625), (111.03179168701172, 11496.9599609375), (111.04463195800781, 51802.7734375), (112.09784698486328, 2863.287841796875), (117.13288116455078, 2989.8310546875), (120.04475402832031, 47722.4453125), (121.02877044677734, 93226.203125), (121.06488037109375, 5493.12646484375), (122.03617095947266, 5626.7666015625), (124.03965759277344, 121098.5703125), (124.08978271484375, 2794.8828125), (137.05023193359375, 3921.574462890625), (137.05961608886719, 27337.845703125), (137.09649658203125, 4363.77978515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ONIBWKKTOPOVIA-SCSAIBSYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.93996061133E-4,"ONIBWKKTOPOVIA-SCSAIBSYSA-N",88587,"CHEBI:16313///CHEBI:32867///CHEBI:57726///CHEBI:60039///CHEBI:32868","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16313///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32867///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57726///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60039///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32868","The D-enantiomer of proline.///The zwitterion formed from L-proline by proton transfer from the carboxy group to the ring nitrogen. It is the predominant species at physiological pH.///An optically active form of prolinium having D-configuration.///An optically active form of prolinate having D-configuration.///A D-alpha-amino acid zwitterion that is D-proline in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3.","C5H9NO2","HMDB03411","http://www.hmdb.ca/metabolites/HMDB03411",null,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1","ONIBWKKTOPOVIA-SCSAIBSYSA-N",null,"C00763","http://www.genome.jp/dbget-bin/www_bget?C00763",null,null,"D-PROLINE",115.063328528,"D-proline","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)","ONIBWKKTOPOVIA-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1","ONIBWKKTOPOVIA-SCSAIBSYSA-N",0,1,0,8988,"http://pubchem.ncbi.nlm.nih.gov/compound/8988","chebi///wikidata///metacyc///hmdb","D-proline///344-25-2///(R)-pyrrolidine-2-carboxylic acid///(2R)-pyrrolidine-2-carboxylic acid///H-D-Pro-OH///D-(+)-Proline///D-Pro///proline///R-Proline///D-Prolin///d(+)-proline///d-2-pyrrolidinecarboxylic acid///R)-2-Carboxypyrrolidine///(R)-PROLINE///(2R)-2-Carboxypyrrolidine///(R)-pyrrolidine-2-carboxylate///CHEBI:16313///(R)-2-CARBOXYPYRROLIDINE///MFCD00064317///SBB006712///D-Pyrrolidine-2-carboxylic acid///(2R)-pyrrolidine-2-carboxylate///(D)-proline///7005-20-1///H-Pros-OH///PubChem10979///AC1Q5QVZ///D-PRO-OH///AC1L1S2V///AC1Q71DR///NCIStruc1_001918///NCIStruc2_000132///SCHEMBL65555///KSC491O5P///(+)-(R)-PROLINE///(R)-(+)-PROLINE///CHEMBL80257///858919_ALDRICH///GTPL4676///Jsp006244///81705_FLUKA///CTK3J1757///HMDB03411///ONIBWKKTOPOVIA-SCSAIBSYSA-N///ZINC895071///pyrrolidine-2-(R)-carboxylic acid///ACT05623///NCI97923///EINECS 206-452-7///ANW-27871",null,88587,"CHEBI:16313///CHEBI:32867///CHEBI:57726///CHEBI:60039///CHEBI:32868","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16313///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32867///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57726///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60039///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32868","The D-enantiomer of proline.///The zwitterion formed from L-proline by proton transfer from the carboxy group to the ring nitrogen. It is the predominant species at physiological pH.///An optically active form of prolinium having D-configuration.///An optically active form of prolinate having D-configuration.///A D-alpha-amino acid zwitterion that is D-proline in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3.","C5H9NO2","HMDB03411","http://www.hmdb.ca/metabolites/HMDB03411",null,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1","ONIBWKKTOPOVIA-SCSAIBSYSA-N",null,"C00763","http://www.genome.jp/dbget-bin/www_bget?C00763",null,null,"D-PROLINE",115.063328528,"D-proline","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)","ONIBWKKTOPOVIA-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1","ONIBWKKTOPOVIA-SCSAIBSYSA-N",0,1,0,8988,"http://pubchem.ncbi.nlm.nih.gov/compound/8988","chebi///wikidata///metacyc///hmdb","D-proline///344-25-2///(R)-pyrrolidine-2-carboxylic acid///(2R)-pyrrolidine-2-carboxylic acid///H-D-Pro-OH///D-(+)-Proline///D-Pro///proline///R-Proline///D-Prolin///d(+)-proline///d-2-pyrrolidinecarboxylic acid///R)-2-Carboxypyrrolidine///(R)-PROLINE///(2R)-2-Carboxypyrrolidine///(R)-pyrrolidine-2-carboxylate///CHEBI:16313///(R)-2-CARBOXYPYRROLIDINE///MFCD00064317///SBB006712///D-Pyrrolidine-2-carboxylic acid///(2R)-pyrrolidine-2-carboxylate///(D)-proline///7005-20-1///H-Pros-OH///PubChem10979///AC1Q5QVZ///D-PRO-OH///AC1L1S2V///AC1Q71DR///NCIStruc1_001918///NCIStruc2_000132///SCHEMBL65555///KSC491O5P///(+)-(R)-PROLINE///(R)-(+)-PROLINE///CHEMBL80257///858919_ALDRICH///GTPL4676///Jsp006244///81705_FLUKA///CTK3J1757///HMDB03411///ONIBWKKTOPOVIA-SCSAIBSYSA-N///ZINC895071///pyrrolidine-2-(R)-carboxylic acid///ACT05623///NCI97923///EINECS 206-452-7///ANW-27871",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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[138,2.7445041,5145524,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039527893066406, 4867.30029296875), (55.935268402099609, 2798.536376953125), (56.965778350830078, 286942.34375), (58.389850616455078, 2616.207275390625), (62.379898071289062, 2896.20458984375), (65.039283752441406, 11832.3251953125), (67.042564392089844, 3418.994384765625), (67.055107116699219, 5726.25634765625), (68.050285339355469, 6963.51220703125), (70.06610107421875, 6358.49169921875), (78.034645080566406, 32708.78515625), (79.042366027832031, 3922.13232421875), (79.054969787597656, 4039.048828125), (79.142227172851562, 2568.285400390625), (80.050064086914062, 12042.12109375), (81.070556640625, 4121.39990234375), (85.722877502441406, 3080.37646484375), (91.055305480957031, 3324.845947265625), (92.050048828125, 14379.8154296875), (92.483047485351562, 3259.63232421875), (93.034072875976562, 4077.9091796875), (93.057952880859375, 4854.67431640625), (93.070343017578125, 2966.45263671875), (94.065361022949219, 5574.8076171875), (95.037117004394531, 12281.70703125), (95.049552917480469, 13844.845703125), (96.045028686523438, 343301.875), (97.048583984375, 9626.94140625), (97.991966247558594, 5432.48681640625), (106.02949523925781, 3128.519775390625), (106.30808258056641, 2932.88525390625), (108.04486846923828, 45282.1484375), (110.05340576171875, 5853.14794921875), (110.06055450439453, 113390.0625), (111.03179168701172, 11496.9599609375), (111.04463195800781, 51802.7734375), (112.09784698486328, 2863.287841796875), (117.13288116455078, 2989.8310546875), (120.04475402832031, 47722.4453125), (121.02877044677734, 93226.203125), (121.06488037109375, 5493.12646484375), (122.03617095947266, 5626.7666015625), (124.03965759277344, 121098.5703125), (124.08978271484375, 2794.8828125), (137.05023193359375, 3921.574462890625), (137.05961608886719, 27337.845703125), (137.09649658203125, 4363.77978515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VULIHENHKGDFAB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.45536859734e-05,"d":"4.46E-05"},"VULIHENHKGDFAB-UHFFFAOYSA-N",130838,{"$nulls":3},"C5H9NO2","HMDB34208","http://www.hmdb.ca/metabolites/HMDB34208",null,"InChI=1S/C5H9NO2/c1-8-5-3-2-4(7)6-5/h5H,2-3H2,1H3,(H,6,7)","VULIHENHKGDFAB-UHFFFAOYSA-N",{"$nulls":6},115.063328528,"Pterolactam","InChI=1S/C5H9NO2/c1-8-5-3-2-4(7)6-5/h5H,2-3H2,1H3,(H,6,7)","VULIHENHKGDFAB-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c1-8-5-3-2-4(7)6-5/h5H,2-3H2,1H3,(H,6,7)","VULIHENHKGDFAB-UHFFFAOYSA-N",0,1,0,181561,"http://pubchem.ncbi.nlm.nih.gov/compound/181561","hmdb","Pterolactam///5-Methoxypyrrolidin-2-one///5-Methoxy-2-pyrrolidinone///38072-88-7///63853-74-7///VULIHENHKGDFAB-UHFFFAOYSA-N///5-Methoxy-2-pyrrolidone///5-Methoxy-2-oxopyrrolidine///5-methoxy pyrrolidin-2-one///5-methoxy-2-oxo pyrrolidine///5-Methoxy-2-pyrrolidinone #///SCHEMBL441623///AC1L499H///CTK8F6896///2-PYRROLIDINONE  5-METHOXY-///AKOS006272183///FG-0405///MCULE-9661875090///AK289368///HE028264///HE228596///HE339762///FT-0620561///W1034",null,130838,{"$nulls":3},"C5H9NO2","HMDB34208","http://www.hmdb.ca/metabolites/HMDB34208",null,"InChI=1S/C5H9NO2/c1-8-5-3-2-4(7)6-5/h5H,2-3H2,1H3,(H,6,7)","VULIHENHKGDFAB-UHFFFAOYSA-N",{"$nulls":6},115.063328528,"Pterolactam","InChI=1S/C5H9NO2/c1-8-5-3-2-4(7)6-5/h5H,2-3H2,1H3,(H,6,7)","VULIHENHKGDFAB-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c1-8-5-3-2-4(7)6-5/h5H,2-3H2,1H3,(H,6,7)","VULIHENHKGDFAB-UHFFFAOYSA-N",0,1,0,181561,"http://pubchem.ncbi.nlm.nih.gov/compound/181561","hmdb","Pterolactam///5-Methoxypyrrolidin-2-one///5-Methoxy-2-pyrrolidinone///38072-88-7///63853-74-7///VULIHENHKGDFAB-UHFFFAOYSA-N///5-Methoxy-2-pyrrolidone///5-Methoxy-2-oxopyrrolidine///5-methoxy pyrrolidin-2-one///5-methoxy-2-oxo pyrrolidine///5-Methoxy-2-pyrrolidinone #///SCHEMBL441623///AC1L499H///CTK8F6896///2-PYRROLIDINONE  5-METHOXY-///AKOS006272183///FG-0405///MCULE-9661875090///AK289368///HE028264///HE228596///HE339762///FT-0620561///W1034",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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(111.03179168701172, 11496.9599609375), (111.04463195800781, 51802.7734375), (112.09784698486328, 2863.287841796875), (117.13288116455078, 2989.8310546875), (120.04475402832031, 47722.4453125), (121.02877044677734, 93226.203125), (121.06488037109375, 5493.12646484375), (122.03617095947266, 5626.7666015625), (124.03965759277344, 121098.5703125), (124.08978271484375, 2794.8828125), (137.05023193359375, 3921.574462890625), (137.05961608886719, 27337.845703125), (137.09649658203125, 4363.77978515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WNNNWFKQCKFSDK-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000400326953285,"WNNNWFKQCKFSDK-UHFFFAOYSA-N",135603,{"$nulls":3},"C5H9NO2",{"$nulls":3},"InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)","WNNNWFKQCKFSDK-UHFFFAOYSA-N",{"$nulls":6},115.063328528,"2-aminopent-4-enoic acid","InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)","WNNNWFKQCKFSDK-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)","WNNNWFKQCKFSDK-UHFFFAOYSA-N",0,1,0,14044,"http://pubchem.ncbi.nlm.nih.gov/compound/14044","wikidata","2-aminopent-4-enoic acid///7685-44-1///DL-Allylglycine///2-Amino-4-pentenoic acid///dl-c-Allylglycine///DL-2-Allylglycine///Dl-2-Amino-4-Pentenoic Acid///4-Pentenoic acid, 2-amino-///ALLYLGLYCINE///1069-48-3///D-Allylglycine///dl-2-Amino-1-pentenoic acid///WNNNWFKQCKFSDK-UHFFFAOYSA-N///2-Allyl-L-glycine///2-Amino-4-pentanoic acid///ACMC-209tv7///SCHEMBL44428///A8378_SIGMA///DL-2-Aminopent-4-enoic acid///AC1Q508X///CTK0G3168///AC1L2308///DL-2-AMINO-4-PENTENOICACID///NSC20898///NSC70870///(+/-)-2-Amino-4-pentenoic acid///EINECS 231-689-8///ANW-54684///NSC 20898///NSC-20898///NSC-70870///AKOS000197494///AKOS016842838///MCULE-8721864064///NE32636///VZ23788///4-Pentenoic acid, 2-amino-, (+/-)-///AK-40027///AM003797///AN-25181///AN-48384///BP-12843///SC-10030///AB0049426///AI3-52415///LS-187035///LS-187652///TR-032321///4-Pentenoic acid, 2-amino-, (.+/-.)-///4CH-018013",null,135603,{"$nulls":3},"C5H9NO2",{"$nulls":3},"InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)","WNNNWFKQCKFSDK-UHFFFAOYSA-N",{"$nulls":6},115.063328528,"2-aminopent-4-enoic acid","InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)","WNNNWFKQCKFSDK-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)","WNNNWFKQCKFSDK-UHFFFAOYSA-N",0,1,0,14044,"http://pubchem.ncbi.nlm.nih.gov/compound/14044","wikidata","2-aminopent-4-enoic acid///7685-44-1///DL-Allylglycine///2-Amino-4-pentenoic acid///dl-c-Allylglycine///DL-2-Allylglycine///Dl-2-Amino-4-Pentenoic Acid///4-Pentenoic acid, 2-amino-///ALLYLGLYCINE///1069-48-3///D-Allylglycine///dl-2-Amino-1-pentenoic acid///WNNNWFKQCKFSDK-UHFFFAOYSA-N///2-Allyl-L-glycine///2-Amino-4-pentanoic acid///ACMC-209tv7///SCHEMBL44428///A8378_SIGMA///DL-2-Aminopent-4-enoic acid///AC1Q508X///CTK0G3168///AC1L2308///DL-2-AMINO-4-PENTENOICACID///NSC20898///NSC70870///(+/-)-2-Amino-4-pentenoic acid///EINECS 231-689-8///ANW-54684///NSC 20898///NSC-20898///NSC-70870///AKOS000197494///AKOS016842838///MCULE-8721864064///NE32636///VZ23788///4-Pentenoic acid, 2-amino-, (+/-)-///AK-40027///AM003797///AN-25181///AN-48384///BP-12843///SC-10030///AB0049426///AI3-52415///LS-187035///LS-187652///TR-032321///4-Pentenoic acid, 2-amino-, (.+/-.)-///4CH-018013",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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[138,2.7445041,5145524,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039527893066406, 4867.30029296875), (55.935268402099609, 2798.536376953125), (56.965778350830078, 286942.34375), (58.389850616455078, 2616.207275390625), (62.379898071289062, 2896.20458984375), (65.039283752441406, 11832.3251953125), (67.042564392089844, 3418.994384765625), (67.055107116699219, 5726.25634765625), (68.050285339355469, 6963.51220703125), (70.06610107421875, 6358.49169921875), (78.034645080566406, 32708.78515625), (79.042366027832031, 3922.13232421875), (79.054969787597656, 4039.048828125), (79.142227172851562, 2568.285400390625), (80.050064086914062, 12042.12109375), (81.070556640625, 4121.39990234375), (85.722877502441406, 3080.37646484375), (91.055305480957031, 3324.845947265625), (92.050048828125, 14379.8154296875), (92.483047485351562, 3259.63232421875), (93.034072875976562, 4077.9091796875), (93.057952880859375, 4854.67431640625), (93.070343017578125, 2966.45263671875), (94.065361022949219, 5574.8076171875), (95.037117004394531, 12281.70703125), (95.049552917480469, 13844.845703125), (96.045028686523438, 343301.875), (97.048583984375, 9626.94140625), (97.991966247558594, 5432.48681640625), (106.02949523925781, 3128.519775390625), (106.30808258056641, 2932.88525390625), (108.04486846923828, 45282.1484375), (110.05340576171875, 5853.14794921875), (110.06055450439453, 113390.0625), (111.03179168701172, 11496.9599609375), (111.04463195800781, 51802.7734375), (112.09784698486328, 2863.287841796875), (117.13288116455078, 2989.8310546875), (120.04475402832031, 47722.4453125), (121.02877044677734, 93226.203125), (121.06488037109375, 5493.12646484375), (122.03617095947266, 5626.7666015625), (124.03965759277344, 121098.5703125), (124.08978271484375, 2794.8828125), (137.05023193359375, 3921.574462890625), (137.05961608886719, 27337.845703125), (137.09649658203125, 4363.77978515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CJSZWOGCKKDSJG-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.5680356036E-6,"d":"1.57E-06"},"CJSZWOGCKKDSJG-UHFFFAOYSA-N",15993,{"$nulls":3},"C5H9NO2",{"$nulls":3},"InChI=1S/C5H9NO2/c7-6(8)5-3-1-2-4-5/h5H,1-4H2","CJSZWOGCKKDSJG-UHFFFAOYSA-N",{"$nulls":5},"CPD-8148",115.063328528,"Nitrocyclopentane","InChI=1S/C5H9NO2/c7-6(8)5-3-1-2-4-5/h5H,1-4H2","CJSZWOGCKKDSJG-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c7-6(8)5-3-1-2-4-5/h5H,1-4H2","CJSZWOGCKKDSJG-UHFFFAOYSA-N",0,1,0,75714,"http://pubchem.ncbi.nlm.nih.gov/compound/75714","metacyc","Nitrocyclopentane///Cyclopentane, nitro-///Nitrocyclopentase///2562-38-1///CCRIS 5057///CJSZWOGCKKDSJG-UHFFFAOYSA-N///EINECS 219-884-6///nitro-cyclopentane///ACMC-20ak2p///AC1L2PD4///SCHEMBL264764///269719_ALDRICH///AC1Q200L///CJSZWOGCKKDSJG-UHFFFAOYSA-///CTK1A2021///ZINC5413249///AR-1K7444///ZINC05413249///AKOS017345218///CYCLOPENTANE, NITRO-,ION(1-)///LS-58034///OR036468///OR249030///OR249031///TC-165688///I14-99504///InChI=1/C5H9NO2/c7-6(8)5-3-1-2-4-5/h5H,1-4H2",null,15993,{"$nulls":3},"C5H9NO2",{"$nulls":3},"InChI=1S/C5H9NO2/c7-6(8)5-3-1-2-4-5/h5H,1-4H2","CJSZWOGCKKDSJG-UHFFFAOYSA-N",{"$nulls":5},"CPD-8148",115.063328528,"Nitrocyclopentane","InChI=1S/C5H9NO2/c7-6(8)5-3-1-2-4-5/h5H,1-4H2","CJSZWOGCKKDSJG-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c7-6(8)5-3-1-2-4-5/h5H,1-4H2","CJSZWOGCKKDSJG-UHFFFAOYSA-N",0,1,0,75714,"http://pubchem.ncbi.nlm.nih.gov/compound/75714","metacyc","Nitrocyclopentane///Cyclopentane, nitro-///Nitrocyclopentase///2562-38-1///CCRIS 5057///CJSZWOGCKKDSJG-UHFFFAOYSA-N///EINECS 219-884-6///nitro-cyclopentane///ACMC-20ak2p///AC1L2PD4///SCHEMBL264764///269719_ALDRICH///AC1Q200L///CJSZWOGCKKDSJG-UHFFFAOYSA-///CTK1A2021///ZINC5413249///AR-1K7444///ZINC05413249///AKOS017345218///CYCLOPENTANE, NITRO-,ION(1-)///LS-58034///OR036468///OR249030///OR249031///TC-165688///I14-99504///InChI=1/C5H9NO2/c7-6(8)5-3-1-2-4-5/h5H,1-4H2",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.565171,18216720,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 10231.0185546875), (55.935295104980469, 10746.0908203125), (56.965789794921875, 388486.34375), (65.039360046386719, 34677.72265625), (67.042617797851562, 9848.5732421875), (67.054946899414062, 14262.4765625), (68.050155639648438, 33139.14453125), (69.677078247070312, 8321.646484375), (70.469367980957031, 6804.87353515625), (74.097076416015625, 7677.35009765625), (78.034614562988281, 158649.4375), (79.038665771484375, 7968.115234375), (79.042610168457031, 50001.171875), (80.050071716308594, 40785.9921875), (82.065872192382812, 9464.322265625), (92.050186157226562, 106577.8984375), (93.034111022949219, 11284.251953125), (93.070823669433594, 8319.625), (94.065681457519531, 37198.59375), (95.037117004394531, 54103.4921875), (96.045066833496094, 962219.5), (97.048263549804688, 31379.669921875), (106.02913665771484, 14364.7763671875), (108.04498291015625, 264138.96875), (109.05283355712891, 28747.06640625), (110.06053924560547, 387381.25), (111.03229522705078, 66091.90625), (111.04452514648438, 125059.7890625), (120.0447998046875, 348966.8125), (121.02861785888672, 99810.453125), (121.04788970947266, 16292.88671875), (121.06524658203125, 11829.93359375), (124.03973388671875, 239038.171875), (137.05955505371094, 11221.7236328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YNBADRVTZLEFNH-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0322858468183,"YNBADRVTZLEFNH-UHFFFAOYSA-N",148703,{"$nulls":3},"C7H7NO2","HMDB29806","http://www.hmdb.ca/metabolites/HMDB29806",null,"InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"METHYL NICOTINATE","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",0,1,0,7151,"http://pubchem.ncbi.nlm.nih.gov/compound/7151","hmdb","METHYL NICOTINATE///93-60-7///Nikomet///Nicotinic acid methyl ester///Methylnicotinate///Nicometh///Methyl 3-pyridinecarboxylate///methyl pyridine-3-carboxylate///3-Pyridinecarboxylic acid, methyl ester///Methyl-nicotinate///Nicotinic acid, methyl ester///3-(Carbomethoxy)pyridine///m-(Methoxycarbonyl)pyridine///3-(Methoxycarbonyl)pyridine///3-Picolinic acid methyl ester///UNII-7B1AVU9DJN///NSC 13126///FEMA No. 3709///YNBADRVTZLEFNH-UHFFFAOYSA-N///EINECS 202-261-8///MFCD00006388///3-Carbomethoxypyridine///BRN 0113951///NCGC00159479-02///AI3-19241///WLN: T6NJ CVO1///DSSTox_CID_24471///DSSTox_RID_80253///DSSTox_GSID_44471///CAS-93-60-7///123574-61-8///Heat spray///3PyrCOOMe///Heat spray (TN)///Nicotinic acid methyl///ACMC-20aioj///PubChem11724///AC1Q5ZBZ///7B1AVU9DJN///Methyl nicotinate (USAN)///AC1L1O4J///SCHEMBL24566///M59203_ALDRICH///KSC274Q6R///W370908_ALDRICH///CHEMBL379845///ZINC1706///3-Picolinic acid  methyl ester///72420_FLUKA///BB_SC-6260",null,148703,{"$nulls":3},"C7H7NO2","HMDB29806","http://www.hmdb.ca/metabolites/HMDB29806",null,"InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"METHYL NICOTINATE","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",0,1,0,7151,"http://pubchem.ncbi.nlm.nih.gov/compound/7151","hmdb","METHYL NICOTINATE///93-60-7///Nikomet///Nicotinic acid methyl ester///Methylnicotinate///Nicometh///Methyl 3-pyridinecarboxylate///methyl pyridine-3-carboxylate///3-Pyridinecarboxylic acid, methyl ester///Methyl-nicotinate///Nicotinic acid, methyl ester///3-(Carbomethoxy)pyridine///m-(Methoxycarbonyl)pyridine///3-(Methoxycarbonyl)pyridine///3-Picolinic acid methyl ester///UNII-7B1AVU9DJN///NSC 13126///FEMA No. 3709///YNBADRVTZLEFNH-UHFFFAOYSA-N///EINECS 202-261-8///MFCD00006388///3-Carbomethoxypyridine///BRN 0113951///NCGC00159479-02///AI3-19241///WLN: T6NJ CVO1///DSSTox_CID_24471///DSSTox_RID_80253///DSSTox_GSID_44471///CAS-93-60-7///123574-61-8///Heat spray///3PyrCOOMe///Heat spray (TN)///Nicotinic acid methyl///ACMC-20aioj///PubChem11724///AC1Q5ZBZ///7B1AVU9DJN///Methyl nicotinate (USAN)///AC1L1O4J///SCHEMBL24566///M59203_ALDRICH///KSC274Q6R///W370908_ALDRICH///CHEMBL379845///ZINC1706///3-Picolinic acid  methyl ester///72420_FLUKA///BB_SC-6260",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.565171,18216720,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 10231.0185546875), (55.935295104980469, 10746.0908203125), (56.965789794921875, 388486.34375), (65.039360046386719, 34677.72265625), (67.042617797851562, 9848.5732421875), (67.054946899414062, 14262.4765625), (68.050155639648438, 33139.14453125), (69.677078247070312, 8321.646484375), (70.469367980957031, 6804.87353515625), (74.097076416015625, 7677.35009765625), (78.034614562988281, 158649.4375), (79.038665771484375, 7968.115234375), (79.042610168457031, 50001.171875), (80.050071716308594, 40785.9921875), (82.065872192382812, 9464.322265625), (92.050186157226562, 106577.8984375), (93.034111022949219, 11284.251953125), (93.070823669433594, 8319.625), (94.065681457519531, 37198.59375), (95.037117004394531, 54103.4921875), (96.045066833496094, 962219.5), (97.048263549804688, 31379.669921875), (106.02913665771484, 14364.7763671875), (108.04498291015625, 264138.96875), (109.05283355712891, 28747.06640625), (110.06053924560547, 387381.25), (111.03229522705078, 66091.90625), (111.04452514648438, 125059.7890625), (120.0447998046875, 348966.8125), (121.02861785888672, 99810.453125), (121.04788970947266, 16292.88671875), (121.06524658203125, 11829.93359375), (124.03973388671875, 239038.171875), (137.05955505371094, 11221.7236328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RWZYAGGXGHYGMB-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0295006546868,"RWZYAGGXGHYGMB-UHFFFAOYSA-N",110602,"CHEBI:30754///CHEBI:16567","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30754///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16567","An aminobenzoic acid that is benzoic acid having a single amino substituent located at position 2. It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system.///An aminobenzoate that is the conjugate base of anthranilic acid, obtained by deprotonation of the carboxy group.","C7H7NO2","HMDB01123","http://www.hmdb.ca/metabolites/HMDB01123",null,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",null,"C00108","http://www.genome.jp/dbget-bin/www_bget?C00108",null,null,"ANTHRANILATE",137.047678464,"anthranilic acid","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",0,1,0,227,"http://pubchem.ncbi.nlm.nih.gov/compound/227","chebi///msmls///wikidata///metacyc///hmdb","anthranilic acid///2-aminobenzoic acid///o-aminobenzoic acid///118-92-3///anthranilate///o-Anthranilic acid///o-Carboxyaniline///2-Carboxyaniline///vitamin L1///Benzoic acid, 2-amino-///1-Amino-2-carboxybenzene///Carboxyaniline///2-amino-Benzoic acid///Vitamin L///Kyselina anthranilova///Kyselina o-aminobenzoova///Benzoic acid, o-amino-///NCI-C01730///Anthranate///Caswell No. 033G///Anthranic acid///o-Anthranilate///o-amino-Benzoate///2-amino-Benzoate///6-AMINOBENZOIC ACID///amino benzoic acid///anthranilic acid gr///Kyselina anthranilova [Czech]///2-Aminophenylacetate///o-Aminobenzoate///o-amino-Benzoic acid///2-amino benzoic acid///Benzoic acid, amino-///Kyselina o-aminobenzoova [Czech]///NSC 144///H-2-Abz-OH///CCRIS 49///BRN 0471803///UNII-0YS975XI6W///AI3-02408///CHEBI:30754///HSDB 1321///RWZYAGGXGHYGMB-UHFFFAOYSA-N///EINECS 204-287-5///SBB007560///NCGC00091175-01///DSSTox_CID_94///Cupric anthranilate///NSC 3937///DSSTox_RID_75363",null,110602,"CHEBI:30754///CHEBI:16567","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30754///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16567","An aminobenzoic acid that is benzoic acid having a single amino substituent located at position 2. It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system.///An aminobenzoate that is the conjugate base of anthranilic acid, obtained by deprotonation of the carboxy group.","C7H7NO2","HMDB01123","http://www.hmdb.ca/metabolites/HMDB01123",null,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",null,"C00108","http://www.genome.jp/dbget-bin/www_bget?C00108",null,null,"ANTHRANILATE",137.047678464,"anthranilic acid","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",0,1,0,227,"http://pubchem.ncbi.nlm.nih.gov/compound/227","chebi///msmls///wikidata///metacyc///hmdb","anthranilic acid///2-aminobenzoic acid///o-aminobenzoic acid///118-92-3///anthranilate///o-Anthranilic acid///o-Carboxyaniline///2-Carboxyaniline///vitamin L1///Benzoic acid, 2-amino-///1-Amino-2-carboxybenzene///Carboxyaniline///2-amino-Benzoic acid///Vitamin L///Kyselina anthranilova///Kyselina o-aminobenzoova///Benzoic acid, o-amino-///NCI-C01730///Anthranate///Caswell No. 033G///Anthranic acid///o-Anthranilate///o-amino-Benzoate///2-amino-Benzoate///6-AMINOBENZOIC ACID///amino benzoic acid///anthranilic acid gr///Kyselina anthranilova [Czech]///2-Aminophenylacetate///o-Aminobenzoate///o-amino-Benzoic acid///2-amino benzoic acid///Benzoic acid, amino-///Kyselina o-aminobenzoova [Czech]///NSC 144///H-2-Abz-OH///CCRIS 49///BRN 0471803///UNII-0YS975XI6W///AI3-02408///CHEBI:30754///HSDB 1321///RWZYAGGXGHYGMB-UHFFFAOYSA-N///EINECS 204-287-5///SBB007560///NCGC00091175-01///DSSTox_CID_94///Cupric anthranilate///NSC 3937///DSSTox_RID_75363",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.565171,18216720,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 10231.0185546875), (55.935295104980469, 10746.0908203125), (56.965789794921875, 388486.34375), (65.039360046386719, 34677.72265625), (67.042617797851562, 9848.5732421875), (67.054946899414062, 14262.4765625), (68.050155639648438, 33139.14453125), (69.677078247070312, 8321.646484375), (70.469367980957031, 6804.87353515625), (74.097076416015625, 7677.35009765625), (78.034614562988281, 158649.4375), (79.038665771484375, 7968.115234375), (79.042610168457031, 50001.171875), (80.050071716308594, 40785.9921875), (82.065872192382812, 9464.322265625), (92.050186157226562, 106577.8984375), (93.034111022949219, 11284.251953125), (93.070823669433594, 8319.625), (94.065681457519531, 37198.59375), (95.037117004394531, 54103.4921875), (96.045066833496094, 962219.5), (97.048263549804688, 31379.669921875), (106.02913665771484, 14364.7763671875), (108.04498291015625, 264138.96875), (109.05283355712891, 28747.06640625), (110.06053924560547, 387381.25), (111.03229522705078, 66091.90625), (111.04452514648438, 125059.7890625), (120.0447998046875, 348966.8125), (121.02861785888672, 99810.453125), (121.04788970947266, 16292.88671875), (121.06524658203125, 11829.93359375), (124.03973388671875, 239038.171875), (137.05955505371094, 11221.7236328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RZOKQIPOABEQAM-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0354589682288,"RZOKQIPOABEQAM-UHFFFAOYSA-N",111356,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",{"$nulls":5},"CPD-9030",137.047678464,"6-Methylnicotinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",0,1,0,137860,"http://pubchem.ncbi.nlm.nih.gov/compound/137860","metacyc","6-Methylnicotinic acid///3222-47-7///6-Methylpyridine-3-carboxylic acid///6-methyl nicotinic acid///2-Methylpyridine-5-carboxylic acid///RZOKQIPOABEQAM-UHFFFAOYSA-N///2-Methyl-5-pyridinecarboxylic acid///2-Methyl-5-pyridine carboxylic acid///MFCD00006341///SBB006666///3-pyridinecarboxylic acid, 6-methyl-///6-Methylnicotinicacid///PubChem1218///6-methyl nicotinicacid///6-methylnicotinoic acid///ACMC-209hrw///6-methyl-nicotinic acid///AC1L3BJ1///KSC223I4N///SCHEMBL181465///284750_ALDRICH///AC1Q2P25///AC1Q2P26///Jsp005965///CTK1C3446///ZINC391224///5-CARBOXY-2-METHYLPYRIDINE///6-methyl-3-pyridinecarboxylic acid///ACT02455///STR05891///6- methylpyridine-3-carboxylic acid///ANW-27306///BBL001602///CM-204///FC0307///NSC527351///RW1137///STL110021///AKOS000265507///AB00723///AC-2544///CS20324///LS20541///MCULE-5464563726///NSC-527351///PS-3681///RP01107///AJ-21070///AK-29149///AM803692",null,111356,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",{"$nulls":5},"CPD-9030",137.047678464,"6-Methylnicotinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",0,1,0,137860,"http://pubchem.ncbi.nlm.nih.gov/compound/137860","metacyc","6-Methylnicotinic acid///3222-47-7///6-Methylpyridine-3-carboxylic acid///6-methyl nicotinic acid///2-Methylpyridine-5-carboxylic acid///RZOKQIPOABEQAM-UHFFFAOYSA-N///2-Methyl-5-pyridinecarboxylic acid///2-Methyl-5-pyridine carboxylic acid///MFCD00006341///SBB006666///3-pyridinecarboxylic acid, 6-methyl-///6-Methylnicotinicacid///PubChem1218///6-methyl nicotinicacid///6-methylnicotinoic acid///ACMC-209hrw///6-methyl-nicotinic acid///AC1L3BJ1///KSC223I4N///SCHEMBL181465///284750_ALDRICH///AC1Q2P25///AC1Q2P26///Jsp005965///CTK1C3446///ZINC391224///5-CARBOXY-2-METHYLPYRIDINE///6-methyl-3-pyridinecarboxylic acid///ACT02455///STR05891///6- methylpyridine-3-carboxylic acid///ANW-27306///BBL001602///CM-204///FC0307///NSC527351///RW1137///STL110021///AKOS000265507///AB00723///AC-2544///CS20324///LS20541///MCULE-5464563726///NSC-527351///PS-3681///RP01107///AJ-21070///AK-29149///AM803692",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.565171,18216720,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 10231.0185546875), (55.935295104980469, 10746.0908203125), (56.965789794921875, 388486.34375), (65.039360046386719, 34677.72265625), (67.042617797851562, 9848.5732421875), (67.054946899414062, 14262.4765625), (68.050155639648438, 33139.14453125), (69.677078247070312, 8321.646484375), (70.469367980957031, 6804.87353515625), (74.097076416015625, 7677.35009765625), (78.034614562988281, 158649.4375), (79.038665771484375, 7968.115234375), (79.042610168457031, 50001.171875), (80.050071716308594, 40785.9921875), (82.065872192382812, 9464.322265625), (92.050186157226562, 106577.8984375), (93.034111022949219, 11284.251953125), (93.070823669433594, 8319.625), (94.065681457519531, 37198.59375), (95.037117004394531, 54103.4921875), (96.045066833496094, 962219.5), (97.048263549804688, 31379.669921875), (106.02913665771484, 14364.7763671875), (108.04498291015625, 264138.96875), (109.05283355712891, 28747.06640625), (110.06053924560547, 387381.25), (111.03229522705078, 66091.90625), (111.04452514648438, 125059.7890625), (120.0447998046875, 348966.8125), (121.02861785888672, 99810.453125), (121.04788970947266, 16292.88671875), (121.06524658203125, 11829.93359375), (124.03973388671875, 239038.171875), (137.05955505371094, 11221.7236328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PLAZTCDQAHEYBI-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0358340114235,"PLAZTCDQAHEYBI-UHFFFAOYSA-N",94455,"CHEBI:33098","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33098","A mononitrotoluene that is toluene carrying a nitro substituent at position 2.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",null,"C19597","http://www.genome.jp/dbget-bin/www_bget?C19597",null,null,"2-NITROTOLUENE",137.047678464,"2-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",0,1,0,6944,"http://pubchem.ncbi.nlm.nih.gov/compound/6944","chebi///wikidata///metacyc","2-Nitrotoluene///1-Methyl-2-nitrobenzene///O-NITROTOLUENE///88-72-2///o-Nitrotoluol///o-Methylnitrobenzene///Benzene, 1-methyl-2-nitro-///Toluene, o-nitro-///2-Methyl-1-nitrobenzene///2-Nitrotoluol///2-Methylnitrobenzene///Mononitrotoluene///1-methyl-2-nitro-benzene///Nitrotoluene, o-///NITROTOLUENE///Nitrotoluene, o-isomer///alpha-Methylnitrobenzene///NSC 9577///ONT///MLS001055384///CCRIS 1224///CHEBI:33098///HSDB 2189///PLAZTCDQAHEYBI-UHFFFAOYSA-N///EINECS 201-853-3///o-NT///SMR000677946///AI3-16311///DSSTox_CID_5791///DSSTox_RID_77923///DSSTox_GSID_25791///CAS-88-72-2///1321-12-6///57158-05-1///2-nitro toluene///Methylnitrobenzene///o-nitrophenylmethane///o-methyl nitrobenzene///2-methyl-nitrobenzene///o-NITRO TOLUENE///o-Nitrotoluene, liquid///ACMC-1BKHO///TOLUENE,2-NITRO///AC1L1NND///AC1Q5AUO///UNII-6Q9N88YIAY///cid_6944///WLN: WNR B1///6Q9N88YIAY///SCHEMBL26788",null,94455,"CHEBI:33098","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33098","A mononitrotoluene that is toluene carrying a nitro substituent at position 2.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",null,"C19597","http://www.genome.jp/dbget-bin/www_bget?C19597",null,null,"2-NITROTOLUENE",137.047678464,"2-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",0,1,0,6944,"http://pubchem.ncbi.nlm.nih.gov/compound/6944","chebi///wikidata///metacyc","2-Nitrotoluene///1-Methyl-2-nitrobenzene///O-NITROTOLUENE///88-72-2///o-Nitrotoluol///o-Methylnitrobenzene///Benzene, 1-methyl-2-nitro-///Toluene, o-nitro-///2-Methyl-1-nitrobenzene///2-Nitrotoluol///2-Methylnitrobenzene///Mononitrotoluene///1-methyl-2-nitro-benzene///Nitrotoluene, o-///NITROTOLUENE///Nitrotoluene, o-isomer///alpha-Methylnitrobenzene///NSC 9577///ONT///MLS001055384///CCRIS 1224///CHEBI:33098///HSDB 2189///PLAZTCDQAHEYBI-UHFFFAOYSA-N///EINECS 201-853-3///o-NT///SMR000677946///AI3-16311///DSSTox_CID_5791///DSSTox_RID_77923///DSSTox_GSID_25791///CAS-88-72-2///1321-12-6///57158-05-1///2-nitro toluene///Methylnitrobenzene///o-nitrophenylmethane///o-methyl nitrobenzene///2-methyl-nitrobenzene///o-NITRO TOLUENE///o-Nitrotoluene, liquid///ACMC-1BKHO///TOLUENE,2-NITRO///AC1L1NND///AC1Q5AUO///UNII-6Q9N88YIAY///cid_6944///WLN: WNR B1///6Q9N88YIAY///SCHEMBL26788",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.565171,18216720,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 10231.0185546875), (55.935295104980469, 10746.0908203125), (56.965789794921875, 388486.34375), (65.039360046386719, 34677.72265625), (67.042617797851562, 9848.5732421875), (67.054946899414062, 14262.4765625), (68.050155639648438, 33139.14453125), (69.677078247070312, 8321.646484375), (70.469367980957031, 6804.87353515625), (74.097076416015625, 7677.35009765625), (78.034614562988281, 158649.4375), (79.038665771484375, 7968.115234375), (79.042610168457031, 50001.171875), (80.050071716308594, 40785.9921875), (82.065872192382812, 9464.322265625), (92.050186157226562, 106577.8984375), (93.034111022949219, 11284.251953125), (93.070823669433594, 8319.625), (94.065681457519531, 37198.59375), (95.037117004394531, 54103.4921875), (96.045066833496094, 962219.5), (97.048263549804688, 31379.669921875), (106.02913665771484, 14364.7763671875), (108.04498291015625, 264138.96875), (109.05283355712891, 28747.06640625), (110.06053924560547, 387381.25), (111.03229522705078, 66091.90625), (111.04452514648438, 125059.7890625), (120.0447998046875, 348966.8125), (121.02861785888672, 99810.453125), (121.04788970947266, 16292.88671875), (121.06524658203125, 11829.93359375), (124.03973388671875, 239038.171875), (137.05955505371094, 11221.7236328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DCGLLVNYKPKJDK-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0482239467401,"DCGLLVNYKPKJDK-UHFFFAOYSA-N",173706,null,null,"No description","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Untitled","InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N",0,0,0,{"$nulls":5},173706,null,null,"No description","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Untitled","InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N",0,0,0,{"$nulls":5},704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.565171,18216720,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 10231.0185546875), (55.935295104980469, 10746.0908203125), (56.965789794921875, 388486.34375), (65.039360046386719, 34677.72265625), (67.042617797851562, 9848.5732421875), (67.054946899414062, 14262.4765625), (68.050155639648438, 33139.14453125), (69.677078247070312, 8321.646484375), (70.469367980957031, 6804.87353515625), (74.097076416015625, 7677.35009765625), (78.034614562988281, 158649.4375), (79.038665771484375, 7968.115234375), (79.042610168457031, 50001.171875), (80.050071716308594, 40785.9921875), (82.065872192382812, 9464.322265625), (92.050186157226562, 106577.8984375), (93.034111022949219, 11284.251953125), (93.070823669433594, 8319.625), (94.065681457519531, 37198.59375), (95.037117004394531, 54103.4921875), (96.045066833496094, 962219.5), (97.048263549804688, 31379.669921875), (106.02913665771484, 14364.7763671875), (108.04498291015625, 264138.96875), (109.05283355712891, 28747.06640625), (110.06053924560547, 387381.25), (111.03229522705078, 66091.90625), (111.04452514648438, 125059.7890625), (120.0447998046875, 348966.8125), (121.02861785888672, 99810.453125), (121.04788970947266, 16292.88671875), (121.06524658203125, 11829.93359375), (124.03973388671875, 239038.171875), (137.05955505371094, 11221.7236328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XFDUHJPVQKIXHO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0269022296589,"XFDUHJPVQKIXHO-UHFFFAOYSA-N",140109,"CHEBI:42682///CHEBI:30761","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42682///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30761","An aminobenzoic acid carrying an amino group at position 3.","C7H7NO2","HMDB01891","http://www.hmdb.ca/metabolites/HMDB01891",null,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14885",137.047678464,"3-AMINOBENZOIC ACID","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",0,1,0,7419,"http://pubchem.ncbi.nlm.nih.gov/compound/7419","chebi///wikidata///metacyc///hmdb","3-AMINOBENZOIC ACID///99-05-8///m-Aminobenzoic acid///m-Carboxyaniline///3-Carboxyaniline///Benzoic acid, 3-amino-///Benzoic acid, m-amino-///Aniline-3-carboxylic acid///MABA///M-Amonibenzoate///m-Aminobenzoesaeure///3-AminobenzoicAcid///3-Aminobenzoesaeure///M-Amonibenzoic acid///meta-aminobenzoic acid///Aniline-3-carboxylate///3-Amino-Benzoic Acid///UNII-G2X3B3O37U///CHEMBL307782///CHEBI:42682///XFDUHJPVQKIXHO-UHFFFAOYSA-N///EINECS 202-724-4///MFCD00007795///NSC 15012///SBB028148///BRN 0471603///AI3-04707///GAB///SMR000059135///m-amino benzoic acid///3-amino benzoic acid///3-anilinecarboxylic acid///AC1L1OPY///WLN: ZR CVQ///Oprea1_172994///SCHEMBL27648///KSC201Q0P///MLS000069458///MLS001076476///127671_ALDRICH///AC1Q51F5///G2X3B3O37U///06920_FLUKA///HMDB01891///HMS2236H06///HMS3369J18///ZINC388179///ACMC-209794///NSC15012///STR00672",null,140109,"CHEBI:42682///CHEBI:30761","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42682///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30761","An aminobenzoic acid carrying an amino group at position 3.","C7H7NO2","HMDB01891","http://www.hmdb.ca/metabolites/HMDB01891",null,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14885",137.047678464,"3-AMINOBENZOIC ACID","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",0,1,0,7419,"http://pubchem.ncbi.nlm.nih.gov/compound/7419","chebi///wikidata///metacyc///hmdb","3-AMINOBENZOIC ACID///99-05-8///m-Aminobenzoic acid///m-Carboxyaniline///3-Carboxyaniline///Benzoic acid, 3-amino-///Benzoic acid, m-amino-///Aniline-3-carboxylic acid///MABA///M-Amonibenzoate///m-Aminobenzoesaeure///3-AminobenzoicAcid///3-Aminobenzoesaeure///M-Amonibenzoic acid///meta-aminobenzoic acid///Aniline-3-carboxylate///3-Amino-Benzoic Acid///UNII-G2X3B3O37U///CHEMBL307782///CHEBI:42682///XFDUHJPVQKIXHO-UHFFFAOYSA-N///EINECS 202-724-4///MFCD00007795///NSC 15012///SBB028148///BRN 0471603///AI3-04707///GAB///SMR000059135///m-amino benzoic acid///3-amino benzoic acid///3-anilinecarboxylic acid///AC1L1OPY///WLN: ZR CVQ///Oprea1_172994///SCHEMBL27648///KSC201Q0P///MLS000069458///MLS001076476///127671_ALDRICH///AC1Q51F5///G2X3B3O37U///06920_FLUKA///HMDB01891///HMS2236H06///HMS3369J18///ZINC388179///ACMC-209794///NSC15012///STR00672",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.565171,18216720,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 10231.0185546875), (55.935295104980469, 10746.0908203125), (56.965789794921875, 388486.34375), (65.039360046386719, 34677.72265625), (67.042617797851562, 9848.5732421875), (67.054946899414062, 14262.4765625), (68.050155639648438, 33139.14453125), (69.677078247070312, 8321.646484375), (70.469367980957031, 6804.87353515625), (74.097076416015625, 7677.35009765625), (78.034614562988281, 158649.4375), (79.038665771484375, 7968.115234375), (79.042610168457031, 50001.171875), (80.050071716308594, 40785.9921875), (82.065872192382812, 9464.322265625), (92.050186157226562, 106577.8984375), (93.034111022949219, 11284.251953125), (93.070823669433594, 8319.625), (94.065681457519531, 37198.59375), (95.037117004394531, 54103.4921875), (96.045066833496094, 962219.5), (97.048263549804688, 31379.669921875), (106.02913665771484, 14364.7763671875), (108.04498291015625, 264138.96875), (109.05283355712891, 28747.06640625), (110.06053924560547, 387381.25), (111.03229522705078, 66091.90625), (111.04452514648438, 125059.7890625), (120.0447998046875, 348966.8125), (121.02861785888672, 99810.453125), (121.04788970947266, 16292.88671875), (121.06524658203125, 11829.93359375), (124.03973388671875, 239038.171875), (137.05955505371094, 11221.7236328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PWXJULSLLONQHY-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0307081941228,"PWXJULSLLONQHY-UHFFFAOYSA-N",97441,"CHEBI:52496","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52496",null,"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Phenylcarbamic acid","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",0,1,0,10392,"http://pubchem.ncbi.nlm.nih.gov/compound/10392","chebi","Phenylcarbamic acid///Carbanilic acid///Carbanilsaeure///Phenylcarbamidsaeure///n-carboxyaniline///N-Phenylformohydroxamic acid///N-Hydroxy-N-phenylformamide///CCRIS 5135///Formamide, N-hydroxy-N-phenyl-///501-82-6///FORMOHYDROXAMIC ACID, N-PHENYL-///BRN 2081248///phenyl-carbamic acid///Carbamic acid, phenyl-///Carbamic acid,N-phenyl-///AC1L1V3N///AC1Q5WW9///SCHEMBL7634///N-PHENYLCARBAMIC ACID///UNII-M19U56546G///CHEBI:52496///CTK4J2222///PWXJULSLLONQHY-UHFFFAOYSA-N///AR-1K6583///M19U56546G///LS-69721///OR256673///OR274355///0-15-00-00008 (Beilstein Handbook Reference)",null,97441,"CHEBI:52496","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52496",null,"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Phenylcarbamic acid","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",0,1,0,10392,"http://pubchem.ncbi.nlm.nih.gov/compound/10392","chebi","Phenylcarbamic acid///Carbanilic acid///Carbanilsaeure///Phenylcarbamidsaeure///n-carboxyaniline///N-Phenylformohydroxamic acid///N-Hydroxy-N-phenylformamide///CCRIS 5135///Formamide, N-hydroxy-N-phenyl-///501-82-6///FORMOHYDROXAMIC ACID, N-PHENYL-///BRN 2081248///phenyl-carbamic acid///Carbamic acid, phenyl-///Carbamic acid,N-phenyl-///AC1L1V3N///AC1Q5WW9///SCHEMBL7634///N-PHENYLCARBAMIC ACID///UNII-M19U56546G///CHEBI:52496///CTK4J2222///PWXJULSLLONQHY-UHFFFAOYSA-N///AR-1K6583///M19U56546G///LS-69721///OR256673///OR274355///0-15-00-00008 (Beilstein Handbook Reference)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.565171,18216720,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 10231.0185546875), (55.935295104980469, 10746.0908203125), (56.965789794921875, 388486.34375), (65.039360046386719, 34677.72265625), (67.042617797851562, 9848.5732421875), (67.054946899414062, 14262.4765625), (68.050155639648438, 33139.14453125), (69.677078247070312, 8321.646484375), (70.469367980957031, 6804.87353515625), (74.097076416015625, 7677.35009765625), (78.034614562988281, 158649.4375), (79.038665771484375, 7968.115234375), (79.042610168457031, 50001.171875), (80.050071716308594, 40785.9921875), (82.065872192382812, 9464.322265625), (92.050186157226562, 106577.8984375), (93.034111022949219, 11284.251953125), (93.070823669433594, 8319.625), (94.065681457519531, 37198.59375), (95.037117004394531, 54103.4921875), (96.045066833496094, 962219.5), (97.048263549804688, 31379.669921875), (106.02913665771484, 14364.7763671875), (108.04498291015625, 264138.96875), (109.05283355712891, 28747.06640625), (110.06053924560547, 387381.25), (111.03229522705078, 66091.90625), (111.04452514648438, 125059.7890625), (120.0447998046875, 348966.8125), (121.02861785888672, 99810.453125), (121.04788970947266, 16292.88671875), (121.06524658203125, 11829.93359375), (124.03973388671875, 239038.171875), (137.05955505371094, 11221.7236328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BPSNETAIJADFTO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0304294991071,"BPSNETAIJADFTO-UHFFFAOYSA-N",11062,{"$nulls":3},"C7H7NO2","HMDB60722","http://www.hmdb.ca/metabolites/HMDB60722",null,"InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"2-(pyridin-2-yl)acetic acid","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",0,1,0,85318,"http://pubchem.ncbi.nlm.nih.gov/compound/85318","hmdb","2-(pyridin-2-yl)acetic acid///13115-43-0///2-Pyridineacetic acid///2-PYRIDYLACETIC ACID///BPSNETAIJADFTO-UHFFFAOYSA-N///2-pyridyl-acetic acid///pyridine-2-acetic acid///pyridin-2-ylacetic acid///(2-pyridyl)-acetic acid///pyridin-2-yl-acetic acid///2-Pyridinylacetic acid #///2-PYRIDYLACETICACID///pyridine-2-yl-acetic acid///(pyridin-2-yl)acetic acid///2-pyridin-2-ylacetic acid///AC1Q5VK9///2-(2-pyridinyl)acetic acid///SCHEMBL21298///AC1Q752C///2-(pyridin-2-yl)-acetic acid///CHEMBL1801660///UNII-13Z7401TV3///ZINC156530///AC1L3989///ANW-52566///AR-1E5287///AKOS000200429///13Z7401TV3///MCULE-6540788884///QC-1763///RP01106///TRA0035732///AJ-13833///AK-89545///BC653678///HE030327///HE274649///SC-20933///AB0039873///DB-050624///KB-175297///TX-016523///AM20050758///ST24027662///Y7391///A23992///W-205336///F1967-3208///2-(2-Pyridyl)acetic acid;Pyridine-2-acetic acid;2-Pyridylacetic acid",null,11062,{"$nulls":3},"C7H7NO2","HMDB60722","http://www.hmdb.ca/metabolites/HMDB60722",null,"InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"2-(pyridin-2-yl)acetic acid","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",0,1,0,85318,"http://pubchem.ncbi.nlm.nih.gov/compound/85318","hmdb","2-(pyridin-2-yl)acetic acid///13115-43-0///2-Pyridineacetic acid///2-PYRIDYLACETIC ACID///BPSNETAIJADFTO-UHFFFAOYSA-N///2-pyridyl-acetic acid///pyridine-2-acetic acid///pyridin-2-ylacetic acid///(2-pyridyl)-acetic acid///pyridin-2-yl-acetic acid///2-Pyridinylacetic acid #///2-PYRIDYLACETICACID///pyridine-2-yl-acetic acid///(pyridin-2-yl)acetic acid///2-pyridin-2-ylacetic acid///AC1Q5VK9///2-(2-pyridinyl)acetic acid///SCHEMBL21298///AC1Q752C///2-(pyridin-2-yl)-acetic acid///CHEMBL1801660///UNII-13Z7401TV3///ZINC156530///AC1L3989///ANW-52566///AR-1E5287///AKOS000200429///13Z7401TV3///MCULE-6540788884///QC-1763///RP01106///TRA0035732///AJ-13833///AK-89545///BC653678///HE030327///HE274649///SC-20933///AB0039873///DB-050624///KB-175297///TX-016523///AM20050758///ST24027662///Y7391///A23992///W-205336///F1967-3208///2-(2-Pyridyl)acetic acid;Pyridine-2-acetic acid;2-Pyridylacetic acid",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.565171,18216720,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 10231.0185546875), (55.935295104980469, 10746.0908203125), (56.965789794921875, 388486.34375), (65.039360046386719, 34677.72265625), (67.042617797851562, 9848.5732421875), (67.054946899414062, 14262.4765625), (68.050155639648438, 33139.14453125), (69.677078247070312, 8321.646484375), (70.469367980957031, 6804.87353515625), (74.097076416015625, 7677.35009765625), (78.034614562988281, 158649.4375), (79.038665771484375, 7968.115234375), (79.042610168457031, 50001.171875), (80.050071716308594, 40785.9921875), (82.065872192382812, 9464.322265625), (92.050186157226562, 106577.8984375), (93.034111022949219, 11284.251953125), (93.070823669433594, 8319.625), (94.065681457519531, 37198.59375), (95.037117004394531, 54103.4921875), (96.045066833496094, 962219.5), (97.048263549804688, 31379.669921875), (106.02913665771484, 14364.7763671875), (108.04498291015625, 264138.96875), (109.05283355712891, 28747.06640625), (110.06053924560547, 387381.25), (111.03229522705078, 66091.90625), (111.04452514648438, 125059.7890625), (120.0447998046875, 348966.8125), (121.02861785888672, 99810.453125), (121.04788970947266, 16292.88671875), (121.06524658203125, 11829.93359375), (124.03973388671875, 239038.171875), (137.05955505371094, 11221.7236328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GFCNBJDXQMZOOC-AATRIKPKSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0270929366093,"GFCNBJDXQMZOOC-AATRIKPKSA-N",34429,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",{"$nulls":5},"SALICYLALDOXIME",137.047678464,"Salicylaldoxime","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H","GFCNBJDXQMZOOC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",0,1,0,5359280,"http://pubchem.ncbi.nlm.nih.gov/compound/5359280","wikidata///metacyc","Salicylaldoxime///Saldox///Salicylaldehydoxime///o-Hydroxybenzaldoxime///2-Hydroxybenzaldoxime///2-Hydroxybenzaldehyde oxime///Benzaldehyde, 2-hydroxy-, oxime///o-Hydroxybenzaldehyde oxime///Salicylaldehyde oxime///(2-Hydroxyphenylmethylene)azanol///NSC 5057///UNII-2QTV2A0T5Q///2QTV2A0T5Q///SALICYLALDEHYDE, OXIME///2-[(hydroxyimino)methyl]phenol///94-67-7///EINECS 202-353-8///BRN 1859881///AI3-10566///2-((hydroxyimino)methyl)phenol///ORIHZIZPTZTNCU-UHFFFAOYSA-N///ORIHZIZPTZTNCU-VMPITWQZSA-N///AC1NSDY3///84172_ALDRICH///SCHEMBL133728///SCHEMBL135614///ARONIS013932///SCHEMBL2596948///84172_FLUKA///(1Z)-2-hydroxybenzaldehyde oxime///MFCD00002120///SBB080181///2-[(1E)-(hydroxyimino)methyl]phenol///AKOS000119903///ZINC100199383///LS-144131///ST45050637///X6796///C-4384///1-08-00-00520 (Beilstein Handbook Reference)///T5666487///(6E)-6-[(hydroxyamino)methylidene]cyclohexa-2,4-dien-1-one",null,34429,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",{"$nulls":5},"SALICYLALDOXIME",137.047678464,"Salicylaldoxime","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H","GFCNBJDXQMZOOC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",0,1,0,5359280,"http://pubchem.ncbi.nlm.nih.gov/compound/5359280","wikidata///metacyc","Salicylaldoxime///Saldox///Salicylaldehydoxime///o-Hydroxybenzaldoxime///2-Hydroxybenzaldoxime///2-Hydroxybenzaldehyde oxime///Benzaldehyde, 2-hydroxy-, oxime///o-Hydroxybenzaldehyde oxime///Salicylaldehyde oxime///(2-Hydroxyphenylmethylene)azanol///NSC 5057///UNII-2QTV2A0T5Q///2QTV2A0T5Q///SALICYLALDEHYDE, OXIME///2-[(hydroxyimino)methyl]phenol///94-67-7///EINECS 202-353-8///BRN 1859881///AI3-10566///2-((hydroxyimino)methyl)phenol///ORIHZIZPTZTNCU-UHFFFAOYSA-N///ORIHZIZPTZTNCU-VMPITWQZSA-N///AC1NSDY3///84172_ALDRICH///SCHEMBL133728///SCHEMBL135614///ARONIS013932///SCHEMBL2596948///84172_FLUKA///(1Z)-2-hydroxybenzaldehyde oxime///MFCD00002120///SBB080181///2-[(1E)-(hydroxyimino)methyl]phenol///AKOS000119903///ZINC100199383///LS-144131///ST45050637///X6796///C-4384///1-08-00-00520 (Beilstein Handbook Reference)///T5666487///(6E)-6-[(hydroxyamino)methylidene]cyclohexa-2,4-dien-1-one",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.565171,18216720,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 10231.0185546875), (55.935295104980469, 10746.0908203125), (56.965789794921875, 388486.34375), (65.039360046386719, 34677.72265625), (67.042617797851562, 9848.5732421875), (67.054946899414062, 14262.4765625), (68.050155639648438, 33139.14453125), (69.677078247070312, 8321.646484375), (70.469367980957031, 6804.87353515625), (74.097076416015625, 7677.35009765625), (78.034614562988281, 158649.4375), (79.038665771484375, 7968.115234375), (79.042610168457031, 50001.171875), (80.050071716308594, 40785.9921875), (82.065872192382812, 9464.322265625), (92.050186157226562, 106577.8984375), (93.034111022949219, 11284.251953125), (93.070823669433594, 8319.625), (94.065681457519531, 37198.59375), (95.037117004394531, 54103.4921875), (96.045066833496094, 962219.5), (97.048263549804688, 31379.669921875), (106.02913665771484, 14364.7763671875), (108.04498291015625, 264138.96875), (109.05283355712891, 28747.06640625), (110.06053924560547, 387381.25), (111.03229522705078, 66091.90625), (111.04452514648438, 125059.7890625), (120.0447998046875, 348966.8125), (121.02861785888672, 99810.453125), (121.04788970947266, 16292.88671875), (121.06524658203125, 11829.93359375), (124.03973388671875, 239038.171875), (137.05955505371094, 11221.7236328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BHLZAJPXLXRFAO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0405446456726,"BHLZAJPXLXRFAO-UHFFFAOYSA-N",9002,"CHEBI:20550","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:20550","A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen para- to the hydroxy group is substituted by an amino group.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"5-Aminosalicylaldehyde","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",0,1,0,9543212,"http://pubchem.ncbi.nlm.nih.gov/compound/9543212","chebi","5-Aminosalicylaldehyde///5-Amino-2-hydroxybenzaldehyde///Benzaldehyde, 5-amino-2-hydroxy-///5-AMINO SALICYLALDEHYDE///58186-71-3///2-Hydroxy-5-aminobenzaldehyde///SCHEMBL6380412///CHEBI:20550///CTK1F0323///BHLZAJPXLXRFAO-UHFFFAOYSA-N///SBB065213///ZINC38788649///AKOS006342430///MB01352///OR288998///BB 0262665///I01-7307",null,9002,"CHEBI:20550","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:20550","A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen para- to the hydroxy group is substituted by an amino group.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"5-Aminosalicylaldehyde","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",0,1,0,9543212,"http://pubchem.ncbi.nlm.nih.gov/compound/9543212","chebi","5-Aminosalicylaldehyde///5-Amino-2-hydroxybenzaldehyde///Benzaldehyde, 5-amino-2-hydroxy-///5-AMINO SALICYLALDEHYDE///58186-71-3///2-Hydroxy-5-aminobenzaldehyde///SCHEMBL6380412///CHEBI:20550///CTK1F0323///BHLZAJPXLXRFAO-UHFFFAOYSA-N///SBB065213///ZINC38788649///AKOS006342430///MB01352///OR288998///BB 0262665///I01-7307",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.565171,18216720,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 10231.0185546875), (55.935295104980469, 10746.0908203125), (56.965789794921875, 388486.34375), (65.039360046386719, 34677.72265625), (67.042617797851562, 9848.5732421875), (67.054946899414062, 14262.4765625), (68.050155639648438, 33139.14453125), (69.677078247070312, 8321.646484375), (70.469367980957031, 6804.87353515625), (74.097076416015625, 7677.35009765625), (78.034614562988281, 158649.4375), (79.038665771484375, 7968.115234375), (79.042610168457031, 50001.171875), (80.050071716308594, 40785.9921875), (82.065872192382812, 9464.322265625), (92.050186157226562, 106577.8984375), (93.034111022949219, 11284.251953125), (93.070823669433594, 8319.625), (94.065681457519531, 37198.59375), (95.037117004394531, 54103.4921875), (96.045066833496094, 962219.5), (97.048263549804688, 31379.669921875), (106.02913665771484, 14364.7763671875), (108.04498291015625, 264138.96875), (109.05283355712891, 28747.06640625), (110.06053924560547, 387381.25), (111.03229522705078, 66091.90625), (111.04452514648438, 125059.7890625), (120.0447998046875, 348966.8125), (121.02861785888672, 99810.453125), (121.04788970947266, 16292.88671875), (121.06524658203125, 11829.93359375), (124.03973388671875, 239038.171875), (137.05955505371094, 11221.7236328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HWMYXZFRJDEBKC-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0349678908181,"HWMYXZFRJDEBKC-UHFFFAOYSA-N",45313,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",{"$nulls":5},"CPD-9149",137.047678464,"5-Methylpicolinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",0,1,0,199575,"http://pubchem.ncbi.nlm.nih.gov/compound/199575","metacyc","5-Methylpicolinic acid///5-Methylpyridine-2-carboxylic acid///4434-13-3///5-Methyl-2-pyridinecarboxylic acid///Picolinic acid, 5-methyl-///5-Methylpyridine-2-carboxylicacid///SBB052876///2-Pyridinecarboxylic acid, 5-methyl-///BRN 0112043///5-methylpicolic acid///PubChem22648///ACMC-1AO0V///AC1L57NP///5-METHYLPICOLINICACID///SCHEMBL82620///CTK1D5971///HWMYXZFRJDEBKC-UHFFFAOYSA-N///ACT03808///ZINC2383150///5-methyl-pyridine-2-carboxylic acid///2-Pyridinecarboxylicacid, 5-methyl-///ANW-30092///MFCD01704358///AKOS012258416///AB09798///CG-0700///CM-1305///CS10458///MCULE-3552865301///RP01111///AC-14309///AJ-34942///AK-27814///BC207540///BR-27814///HE030322///KB-43823///SC-28824///SY013189///AB0003725///DB-013296///LS-109683///ST2412107///TR-017071///4CH-006680///AM20070237///FT-0647493///W6322///2-Pyridinecarboxylic acid, 5-methyl- (9CI)///M67425///S-3995///5-22-02-00333 (Beilstein Handbook Reference)///I02-0937",null,45313,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",{"$nulls":5},"CPD-9149",137.047678464,"5-Methylpicolinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",0,1,0,199575,"http://pubchem.ncbi.nlm.nih.gov/compound/199575","metacyc","5-Methylpicolinic acid///5-Methylpyridine-2-carboxylic acid///4434-13-3///5-Methyl-2-pyridinecarboxylic acid///Picolinic acid, 5-methyl-///5-Methylpyridine-2-carboxylicacid///SBB052876///2-Pyridinecarboxylic acid, 5-methyl-///BRN 0112043///5-methylpicolic acid///PubChem22648///ACMC-1AO0V///AC1L57NP///5-METHYLPICOLINICACID///SCHEMBL82620///CTK1D5971///HWMYXZFRJDEBKC-UHFFFAOYSA-N///ACT03808///ZINC2383150///5-methyl-pyridine-2-carboxylic acid///2-Pyridinecarboxylicacid, 5-methyl-///ANW-30092///MFCD01704358///AKOS012258416///AB09798///CG-0700///CM-1305///CS10458///MCULE-3552865301///RP01111///AC-14309///AJ-34942///AK-27814///BC207540///BR-27814///HE030322///KB-43823///SC-28824///SY013189///AB0003725///DB-013296///LS-109683///ST2412107///TR-017071///4CH-006680///AM20070237///FT-0647493///W6322///2-Pyridinecarboxylic acid, 5-methyl- (9CI)///M67425///S-3995///5-22-02-00333 (Beilstein Handbook Reference)///I02-0937",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.565171,18216720,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 10231.0185546875), (55.935295104980469, 10746.0908203125), (56.965789794921875, 388486.34375), (65.039360046386719, 34677.72265625), (67.042617797851562, 9848.5732421875), (67.054946899414062, 14262.4765625), (68.050155639648438, 33139.14453125), (69.677078247070312, 8321.646484375), (70.469367980957031, 6804.87353515625), (74.097076416015625, 7677.35009765625), (78.034614562988281, 158649.4375), (79.038665771484375, 7968.115234375), (79.042610168457031, 50001.171875), (80.050071716308594, 40785.9921875), (82.065872192382812, 9464.322265625), (92.050186157226562, 106577.8984375), (93.034111022949219, 11284.251953125), (93.070823669433594, 8319.625), (94.065681457519531, 37198.59375), (95.037117004394531, 54103.4921875), (96.045066833496094, 962219.5), (97.048263549804688, 31379.669921875), (106.02913665771484, 14364.7763671875), (108.04498291015625, 264138.96875), (109.05283355712891, 28747.06640625), (110.06053924560547, 387381.25), (111.03229522705078, 66091.90625), (111.04452514648438, 125059.7890625), (120.0447998046875, 348966.8125), (121.02861785888672, 99810.453125), (121.04788970947266, 16292.88671875), (121.06524658203125, 11829.93359375), (124.03973388671875, 239038.171875), (137.05955505371094, 11221.7236328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QXSAKPUBHTZHKW-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.029590058395,"QXSAKPUBHTZHKW-UHFFFAOYSA-N",104153,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",{"$nulls":5},"CPD-17684",137.047678464,"4-Hydroxybenzamide","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",0,1,0,65052,"http://pubchem.ncbi.nlm.nih.gov/compound/65052","metacyc","4-Hydroxybenzamide///619-57-8///p-Hydroxybenzamide///Benzamide, 4-hydroxy-///4-Hydroxy-benzamide///CHEMBL123617///QXSAKPUBHTZHKW-UHFFFAOYSA-N///4-hydroxy benzamide///SBB058350///4-Hydroxybenzamide (p-Hydroxybenzamide)///41911-58-4///1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-HYDROXYPHENYL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE///4-oxidanylbenzamide///ZINC00157088///ACMC-1APVC///para-hydroxybenzoic amide///p-Hydroxyphenyl acetamide///AC1Q4ZDX///para-hydroxy benzoic amide///AC1L22HG///UNII-9OU5YD093J///Oprea1_692786///SCHEMBL162830///270253_ALDRICH///9OU5YD093J///SCHEMBL10792133///CTK2F7050///ZINC157088///EINECS 210-602-7///4-HYDROXY-BENZOIC ACID,AMIDE///ANW-34012///BDBM50106201///MFCD00007997///NSC524134///AKOS000121433///MCULE-2259075244///NSC 524134///NSC-524134///AJ-14878///AK-64212///AK151255///AN-46664///BC219028///KB-86414///OR000776///OR269360///ZB006549///AB1004383///AI3-15540///DB-054032",null,104153,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",{"$nulls":5},"CPD-17684",137.047678464,"4-Hydroxybenzamide","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",0,1,0,65052,"http://pubchem.ncbi.nlm.nih.gov/compound/65052","metacyc","4-Hydroxybenzamide///619-57-8///p-Hydroxybenzamide///Benzamide, 4-hydroxy-///4-Hydroxy-benzamide///CHEMBL123617///QXSAKPUBHTZHKW-UHFFFAOYSA-N///4-hydroxy benzamide///SBB058350///4-Hydroxybenzamide (p-Hydroxybenzamide)///41911-58-4///1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-HYDROXYPHENYL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE///4-oxidanylbenzamide///ZINC00157088///ACMC-1APVC///para-hydroxybenzoic amide///p-Hydroxyphenyl acetamide///AC1Q4ZDX///para-hydroxy benzoic amide///AC1L22HG///UNII-9OU5YD093J///Oprea1_692786///SCHEMBL162830///270253_ALDRICH///9OU5YD093J///SCHEMBL10792133///CTK2F7050///ZINC157088///EINECS 210-602-7///4-HYDROXY-BENZOIC ACID,AMIDE///ANW-34012///BDBM50106201///MFCD00007997///NSC524134///AKOS000121433///MCULE-2259075244///NSC 524134///NSC-524134///AJ-14878///AK-64212///AK151255///AN-46664///BC219028///KB-86414///OR000776///OR269360///ZB006549///AB1004383///AI3-15540///DB-054032",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.565171,18216720,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 10231.0185546875), (55.935295104980469, 10746.0908203125), (56.965789794921875, 388486.34375), (65.039360046386719, 34677.72265625), (67.042617797851562, 9848.5732421875), (67.054946899414062, 14262.4765625), (68.050155639648438, 33139.14453125), (69.677078247070312, 8321.646484375), (70.469367980957031, 6804.87353515625), (74.097076416015625, 7677.35009765625), (78.034614562988281, 158649.4375), (79.038665771484375, 7968.115234375), (79.042610168457031, 50001.171875), (80.050071716308594, 40785.9921875), (82.065872192382812, 9464.322265625), (92.050186157226562, 106577.8984375), (93.034111022949219, 11284.251953125), (93.070823669433594, 8319.625), (94.065681457519531, 37198.59375), (95.037117004394531, 54103.4921875), (96.045066833496094, 962219.5), (97.048263549804688, 31379.669921875), (106.02913665771484, 14364.7763671875), (108.04498291015625, 264138.96875), (109.05283355712891, 28747.06640625), (110.06053924560547, 387381.25), (111.03229522705078, 66091.90625), (111.04452514648438, 125059.7890625), (120.0447998046875, 348966.8125), (121.02861785888672, 99810.453125), (121.04788970947266, 16292.88671875), (121.06524658203125, 11829.93359375), (124.03973388671875, 239038.171875), (137.05955505371094, 11221.7236328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LMGGPKYAWHDOLR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0404591943025,"LMGGPKYAWHDOLR-UHFFFAOYSA-N",68885,"CHEBI:78237","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78237","A hydroxybenzaldehyde that is 4-hydroxybenzaldehyde bearing an additional amino substituent at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N",{"$nulls":5},"CPD-7367",137.047678464,"3-amino-4-hydroxybenzaldehyde","InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N",0,1,0,11521082,"http://pubchem.ncbi.nlm.nih.gov/compound/11521082","chebi///metacyc","3-amino-4-hydroxybenzaldehyde///163036-58-6///SCHEMBL79952///CHEBI:78237///ZINC36225078///AKOS006339713///MB13575///AK342729///OR038409",null,68885,"CHEBI:78237","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78237","A hydroxybenzaldehyde that is 4-hydroxybenzaldehyde bearing an additional amino substituent at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N",{"$nulls":5},"CPD-7367",137.047678464,"3-amino-4-hydroxybenzaldehyde","InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N",0,1,0,11521082,"http://pubchem.ncbi.nlm.nih.gov/compound/11521082","chebi///metacyc","3-amino-4-hydroxybenzaldehyde///163036-58-6///SCHEMBL79952///CHEBI:78237///ZINC36225078///AKOS006339713///MB13575///AK342729///OR038409",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.565171,18216720,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 10231.0185546875), (55.935295104980469, 10746.0908203125), (56.965789794921875, 388486.34375), (65.039360046386719, 34677.72265625), (67.042617797851562, 9848.5732421875), (67.054946899414062, 14262.4765625), (68.050155639648438, 33139.14453125), (69.677078247070312, 8321.646484375), (70.469367980957031, 6804.87353515625), (74.097076416015625, 7677.35009765625), (78.034614562988281, 158649.4375), (79.038665771484375, 7968.115234375), (79.042610168457031, 50001.171875), (80.050071716308594, 40785.9921875), (82.065872192382812, 9464.322265625), (92.050186157226562, 106577.8984375), (93.034111022949219, 11284.251953125), (93.070823669433594, 8319.625), (94.065681457519531, 37198.59375), (95.037117004394531, 54103.4921875), (96.045066833496094, 962219.5), (97.048263549804688, 31379.669921875), (106.02913665771484, 14364.7763671875), (108.04498291015625, 264138.96875), (109.05283355712891, 28747.06640625), (110.06053924560547, 387381.25), (111.03229522705078, 66091.90625), (111.04452514648438, 125059.7890625), (120.0447998046875, 348966.8125), (121.02861785888672, 99810.453125), (121.04788970947266, 16292.88671875), (121.06524658203125, 11829.93359375), (124.03973388671875, 239038.171875), (137.05955505371094, 11221.7236328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GDACOBAFWPGBOL-OWOJBTEDSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0242751386547,"GDACOBAFWPGBOL-OWOJBTEDSA-N",171162,null,null,"No description","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+","GDACOBAFWPGBOL-OWOJBTEDSA-N",{"$nulls":6},137.047678464,"Untitled","InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)","GDACOBAFWPGBOL-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+","GDACOBAFWPGBOL-OWOJBTEDSA-N",0,0,0,{"$nulls":5},171162,null,null,"No description","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+","GDACOBAFWPGBOL-OWOJBTEDSA-N",{"$nulls":6},137.047678464,"Untitled","InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)","GDACOBAFWPGBOL-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+","GDACOBAFWPGBOL-OWOJBTEDSA-N",0,0,0,{"$nulls":5},704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.565171,18216720,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 10231.0185546875), (55.935295104980469, 10746.0908203125), (56.965789794921875, 388486.34375), (65.039360046386719, 34677.72265625), (67.042617797851562, 9848.5732421875), (67.054946899414062, 14262.4765625), (68.050155639648438, 33139.14453125), (69.677078247070312, 8321.646484375), (70.469367980957031, 6804.87353515625), (74.097076416015625, 7677.35009765625), (78.034614562988281, 158649.4375), (79.038665771484375, 7968.115234375), (79.042610168457031, 50001.171875), (80.050071716308594, 40785.9921875), (82.065872192382812, 9464.322265625), (92.050186157226562, 106577.8984375), (93.034111022949219, 11284.251953125), (93.070823669433594, 8319.625), (94.065681457519531, 37198.59375), (95.037117004394531, 54103.4921875), (96.045066833496094, 962219.5), (97.048263549804688, 31379.669921875), (106.02913665771484, 14364.7763671875), (108.04498291015625, 264138.96875), (109.05283355712891, 28747.06640625), (110.06053924560547, 387381.25), (111.03229522705078, 66091.90625), (111.04452514648438, 125059.7890625), (120.0447998046875, 348966.8125), (121.02861785888672, 99810.453125), (121.04788970947266, 16292.88671875), (121.06524658203125, 11829.93359375), (124.03973388671875, 239038.171875), (137.05955505371094, 11221.7236328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QZYHIOPPLUPUJF-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0333229849501,"QZYHIOPPLUPUJF-UHFFFAOYSA-N",104829,"CHEBI:39931","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39931","A mononitrotoluene carrying a nitro group at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",null,"C19486","http://www.genome.jp/dbget-bin/www_bget?C19486",null,null,"3-NITROTOLUENE",137.047678464,"3-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",0,1,0,7422,"http://pubchem.ncbi.nlm.nih.gov/compound/7422","chebi///metacyc","3-Nitrotoluene///1-Methyl-3-nitrobenzene///m-Nitrotoluene///99-08-1///3-Nitrotoluol///Benzene, 1-methyl-3-nitro-///Toluene, m-nitro-///m-Methylnitrobenzene///3-Methylnitrobenzene///m-Nitrotoluol///meta-Nitrotoluol///1-methyl-3-nitro-benzene///Nitrotoluene, m-///Nitrotoluene, m-isomer///CCRIS 2312///CHEMBL114059///CHEBI:39931///HSDB 2937///QZYHIOPPLUPUJF-UHFFFAOYSA-N///NSC 9578///EINECS 202-728-6///DSSTox_CID_1831///DSSTox_RID_76354///DSSTox_GSID_21831///CAS-99-08-1///3NT///m-nitro toluene///AC1Q5ATZ///3-Methyl-1-nitrobenzene///AC1L1OQ7///NSC 9578 (Related)///WLN: WNR C1///SCHEMBL92055///N27314_ALDRICH///MLS001055494///UNII-29A9W826KQ///442394_SUPELCO///45986_RIEDEL///m-Nitrotoluene, liquid or solid///SCHEMBL10731554///45986_FLUKA///74070_FLUKA///CTK3J2824///NSC9578///29A9W826KQ///HMS3039H14///LTBB002341///ACMC-209796///NSC-9578///ZINC1700066",null,104829,"CHEBI:39931","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39931","A mononitrotoluene carrying a nitro group at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",null,"C19486","http://www.genome.jp/dbget-bin/www_bget?C19486",null,null,"3-NITROTOLUENE",137.047678464,"3-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",0,1,0,7422,"http://pubchem.ncbi.nlm.nih.gov/compound/7422","chebi///metacyc","3-Nitrotoluene///1-Methyl-3-nitrobenzene///m-Nitrotoluene///99-08-1///3-Nitrotoluol///Benzene, 1-methyl-3-nitro-///Toluene, m-nitro-///m-Methylnitrobenzene///3-Methylnitrobenzene///m-Nitrotoluol///meta-Nitrotoluol///1-methyl-3-nitro-benzene///Nitrotoluene, m-///Nitrotoluene, m-isomer///CCRIS 2312///CHEMBL114059///CHEBI:39931///HSDB 2937///QZYHIOPPLUPUJF-UHFFFAOYSA-N///NSC 9578///EINECS 202-728-6///DSSTox_CID_1831///DSSTox_RID_76354///DSSTox_GSID_21831///CAS-99-08-1///3NT///m-nitro toluene///AC1Q5ATZ///3-Methyl-1-nitrobenzene///AC1L1OQ7///NSC 9578 (Related)///WLN: WNR C1///SCHEMBL92055///N27314_ALDRICH///MLS001055494///UNII-29A9W826KQ///442394_SUPELCO///45986_RIEDEL///m-Nitrotoluene, liquid or solid///SCHEMBL10731554///45986_FLUKA///74070_FLUKA///CTK3J2824///NSC9578///29A9W826KQ///HMS3039H14///LTBB002341///ACMC-209796///NSC-9578///ZINC1700066",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.565171,18216720,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 10231.0185546875), (55.935295104980469, 10746.0908203125), (56.965789794921875, 388486.34375), (65.039360046386719, 34677.72265625), (67.042617797851562, 9848.5732421875), (67.054946899414062, 14262.4765625), (68.050155639648438, 33139.14453125), (69.677078247070312, 8321.646484375), (70.469367980957031, 6804.87353515625), (74.097076416015625, 7677.35009765625), (78.034614562988281, 158649.4375), (79.038665771484375, 7968.115234375), (79.042610168457031, 50001.171875), (80.050071716308594, 40785.9921875), (82.065872192382812, 9464.322265625), (92.050186157226562, 106577.8984375), (93.034111022949219, 11284.251953125), (93.070823669433594, 8319.625), (94.065681457519531, 37198.59375), (95.037117004394531, 54103.4921875), (96.045066833496094, 962219.5), (97.048263549804688, 31379.669921875), (106.02913665771484, 14364.7763671875), (108.04498291015625, 264138.96875), (109.05283355712891, 28747.06640625), (110.06053924560547, 387381.25), (111.03229522705078, 66091.90625), (111.04452514648438, 125059.7890625), (120.0447998046875, 348966.8125), (121.02861785888672, 99810.453125), (121.04788970947266, 16292.88671875), (121.06524658203125, 11829.93359375), (124.03973388671875, 239038.171875), (137.05955505371094, 11221.7236328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ALYNCZNDIQEVRV-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.026901999016,"ALYNCZNDIQEVRV-UHFFFAOYSA-N",3558,"CHEBI:30753///CHEBI:17836","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30753///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17836","An  aromatic amino-acid anion that is the conjugate base of 4-aminobenzoic acid.///An aminobenzoic acid in which the amino group is para to the carboxy group.","C7H7NO2","HMDB01392","http://www.hmdb.ca/metabolites/HMDB01392",null,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",null,"C00568","http://www.genome.jp/dbget-bin/www_bget?C00568",null,null,"P-AMINO-BENZOATE",137.047678464,"4-aminobenzoic acid","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",0,1,0,978,"http://pubchem.ncbi.nlm.nih.gov/compound/978","chebi///msmls///wikidata///metacyc///hmdb","4-aminobenzoic acid///p-aminobenzoic acid///150-13-0///PABA///para-aminobenzoic acid///Vitamin BX///Hachemina///Paraminol///Sunbrella///p-Carboxyaniline///4-Carboxyaniline///Pabacyd///Pabafilm///Pabamine///Paranate///Amben///p-Carboxyphenylamine///Potaba///Romavit///Bacterial vitamin H1///Vitamin H'///Anticanitic vitamin///Benzoic acid, 4-amino-///1-Amino-4-carboxybenzene///Chromotrichia factor///RVPaba Lipstick///Papacidum///Rvpaba///Trichochromogenic factor///Anti-chromotrichia factor///Pabagel///Pabanol///Acidum paraminobenzoicum///Benzoic acid, p-amino-///ABEE///Kyselina p-aminobenzoova///para-aminobenzoate///Anticantic vitamin///Vitamin H1///p-Aminobenzoesaeure///4-Aminobenzoesaeure///4-Carboxyphenylamine///p-amino-Benzoic acid///Acido p-aminobenzoico///PAB///4-AMINO-BENZOIC ACID///gamma-Aminobenzoic acid///benzoic acid, 4-amino///Caswell No. 033B///Actipol///Aniline-4-carboxylic acid///gamma-Aminobenzoate///Trochromogenic factor///4-Amino benzoic acid///Acido p-aminobenzoico [Italian]///Aniline-4-carboxylate///CHEBI:30753///Kyselina p-aminobenzoova [Czech]///Antichromotrichia factor///P-AMINO-BENZOATE///UNII-TL2TJE8QTX///Aminobenzoic acid (USP)///.gamma.-Aminobenzoic acid///CHEMBL542///EPA Pesticide Chemical Code 233300///BRN 0471605///AI3-02436///AMINOBENZOIC ACID, PARA///CCRIS 6209///HSDB 6840///Vitamin-?Bx///ALYNCZNDIQEVRV-UHFFFAOYSA-N///NSC 7627///Vitamin-?H1///EINECS 205-753-0///SBB058665///NCGC00091051-01///Aminobenzoic acid [USP]///DSSTox_CID_4466///DSSTox_RID_77411///DSSTox_GSID_24466///C7H6KNO2///CAS-150-13-0///SMR000471833///p-carboxy aniline///4-aminobenzoicacid///Aminobenzoate Acid///4-aminobenzoic-acid///p-amino benzoic acid///PubChem13422///Spectrum_000036///RVPaba lipstick (TN)///TL2TJE8QTX///AC1L1AGH///Spectrum2_000123///Spectrum3_000294///Spectrum4_000142///Spectrum5_000778///ACMC-209d3t///bmse000066///bmse000887///bmse000916///Epitope ID:115017///AMINOBENZOIC-4 ACID///AC1Q51TY///SCHEMBL8249///H-4-ABZ-OH///Oprea1_221096///BSPBio_001828///KBioGR_000584///KBioSS_000396///ZINC920///KSC176C0R///MLS001066325///MLS001335919///MLS001335920///A9878_SIGMA///BIDD:ER0375///DivK1c_000783///SPBio_000166///PARA AMINO BENZOIC ACID///100536_ALDRICH///429767_ALDRICH///442401_SUPELCO///RARECHEM AL BO 0238///component of Presun (Salt/Mix)///SCHEMBL13232108///06940_FLUKA///CTK0H6108///HMDB01392///KBio1_000783///KBio2_000396///KBio2_002964///KBio2_005532///KBio3_001328///PABA; Vitamin Bx; Vitamin H1///NSC7627///NINDS_000783///OTAVA-BB 1509951///150-13-0 4-aminobenzoic acid///HMS2269E10///LABOTEST-BB LTBB000459///WT266///ACN-S002281///ACT09225///HY-B1008///NSC-7627///Tox21_111069///Tox21_201702///Tox21_300087///ANW-21255///BDBM50145829///LABOTEST-BB LT03328355///LS-873///MFCD00007894///STK397441///AKOS000118983///Tox21_111069_1///AM86626///AN-8338///AS00762///CS-4505///DB02362///MCULE-3535374816///RP20337///RP20341///TRA0043379///IDI1_000783///NCGC00091051-02///NCGC00091051-03///NCGC00091051-04///NCGC00253923-01///NCGC00259251-01///4CN-1246///AC-11504///AJ-07938///AK-41178///BC227499///KB-36496///NCI60_041683///OR033996///OR343012///AB1002526///DB-028695///Sodium Aminobenzoate (4-Aminobenzoic Acid)///ST2411106///TL8001088///TR-032893///A0269///FT-0617557///ST50632536///3297-EP2308861A1///3297-EP2308868A1///3297-EP2311809A1///6761-EP1441224A2///6761-EP2295402A2///C00568///D02456///Q-9193///48316-EP2281563A1///48316-EP2308874A1///48316-EP2311494A1///3B4-0133///I01-2046///Q-200432///T6060463///F2191-0259///4A5E7DD8-8A22-4642-86BF-05B778C0C78E///InChI=1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10///8014-65-1",null,3558,"CHEBI:30753///CHEBI:17836","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30753///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17836","An  aromatic amino-acid anion that is the conjugate base of 4-aminobenzoic acid.///An aminobenzoic acid in which the amino group is para to the carboxy group.","C7H7NO2","HMDB01392","http://www.hmdb.ca/metabolites/HMDB01392",null,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",null,"C00568","http://www.genome.jp/dbget-bin/www_bget?C00568",null,null,"P-AMINO-BENZOATE",137.047678464,"4-aminobenzoic acid","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",0,1,0,978,"http://pubchem.ncbi.nlm.nih.gov/compound/978","chebi///msmls///wikidata///metacyc///hmdb","4-aminobenzoic acid///p-aminobenzoic acid///150-13-0///PABA///para-aminobenzoic acid///Vitamin BX///Hachemina///Paraminol///Sunbrella///p-Carboxyaniline///4-Carboxyaniline///Pabacyd///Pabafilm///Pabamine///Paranate///Amben///p-Carboxyphenylamine///Potaba///Romavit///Bacterial vitamin H1///Vitamin H'///Anticanitic vitamin///Benzoic acid, 4-amino-///1-Amino-4-carboxybenzene///Chromotrichia factor///RVPaba Lipstick///Papacidum///Rvpaba///Trichochromogenic factor///Anti-chromotrichia factor///Pabagel///Pabanol///Acidum paraminobenzoicum///Benzoic acid, p-amino-///ABEE///Kyselina p-aminobenzoova///para-aminobenzoate///Anticantic vitamin///Vitamin H1///p-Aminobenzoesaeure///4-Aminobenzoesaeure///4-Carboxyphenylamine///p-amino-Benzoic acid///Acido p-aminobenzoico///PAB///4-AMINO-BENZOIC ACID///gamma-Aminobenzoic acid///benzoic acid, 4-amino///Caswell No. 033B///Actipol///Aniline-4-carboxylic acid///gamma-Aminobenzoate///Trochromogenic factor///4-Amino benzoic acid///Acido p-aminobenzoico [Italian]///Aniline-4-carboxylate///CHEBI:30753///Kyselina p-aminobenzoova [Czech]///Antichromotrichia factor///P-AMINO-BENZOATE///UNII-TL2TJE8QTX///Aminobenzoic acid (USP)///.gamma.-Aminobenzoic acid///CHEMBL542///EPA Pesticide Chemical Code 233300///BRN 0471605///AI3-02436///AMINOBENZOIC ACID, PARA///CCRIS 6209///HSDB 6840///Vitamin-?Bx///ALYNCZNDIQEVRV-UHFFFAOYSA-N///NSC 7627///Vitamin-?H1///EINECS 205-753-0///SBB058665///NCGC00091051-01///Aminobenzoic acid [USP]///DSSTox_CID_4466///DSSTox_RID_77411///DSSTox_GSID_24466///C7H6KNO2///CAS-150-13-0///SMR000471833///p-carboxy aniline///4-aminobenzoicacid///Aminobenzoate Acid///4-aminobenzoic-acid///p-amino benzoic acid///PubChem13422///Spectrum_000036///RVPaba lipstick (TN)///TL2TJE8QTX///AC1L1AGH///Spectrum2_000123///Spectrum3_000294///Spectrum4_000142///Spectrum5_000778///ACMC-209d3t///bmse000066///bmse000887///bmse000916///Epitope ID:115017///AMINOBENZOIC-4 ACID///AC1Q51TY///SCHEMBL8249///H-4-ABZ-OH///Oprea1_221096///BSPBio_001828///KBioGR_000584///KBioSS_000396///ZINC920///KSC176C0R///MLS001066325///MLS001335919///MLS001335920///A9878_SIGMA///BIDD:ER0375///DivK1c_000783///SPBio_000166///PARA AMINO BENZOIC ACID///100536_ALDRICH///429767_ALDRICH///442401_SUPELCO///RARECHEM AL BO 0238///component of Presun (Salt/Mix)///SCHEMBL13232108///06940_FLUKA///CTK0H6108///HMDB01392///KBio1_000783///KBio2_000396///KBio2_002964///KBio2_005532///KBio3_001328///PABA; Vitamin Bx; Vitamin H1///NSC7627///NINDS_000783///OTAVA-BB 1509951///150-13-0 4-aminobenzoic acid///HMS2269E10///LABOTEST-BB LTBB000459///WT266///ACN-S002281///ACT09225///HY-B1008///NSC-7627///Tox21_111069///Tox21_201702///Tox21_300087///ANW-21255///BDBM50145829///LABOTEST-BB LT03328355///LS-873///MFCD00007894///STK397441///AKOS000118983///Tox21_111069_1///AM86626///AN-8338///AS00762///CS-4505///DB02362///MCULE-3535374816///RP20337///RP20341///TRA0043379///IDI1_000783///NCGC00091051-02///NCGC00091051-03///NCGC00091051-04///NCGC00253923-01///NCGC00259251-01///4CN-1246///AC-11504///AJ-07938///AK-41178///BC227499///KB-36496///NCI60_041683///OR033996///OR343012///AB1002526///DB-028695///Sodium Aminobenzoate (4-Aminobenzoic Acid)///ST2411106///TL8001088///TR-032893///A0269///FT-0617557///ST50632536///3297-EP2308861A1///3297-EP2308868A1///3297-EP2311809A1///6761-EP1441224A2///6761-EP2295402A2///C00568///D02456///Q-9193///48316-EP2281563A1///48316-EP2308874A1///48316-EP2311494A1///3B4-0133///I01-2046///Q-200432///T6060463///F2191-0259///4A5E7DD8-8A22-4642-86BF-05B778C0C78E///InChI=1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10///8014-65-1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.565171,18216720,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 10231.0185546875), (55.935295104980469, 10746.0908203125), (56.965789794921875, 388486.34375), (65.039360046386719, 34677.72265625), (67.042617797851562, 9848.5732421875), (67.054946899414062, 14262.4765625), (68.050155639648438, 33139.14453125), (69.677078247070312, 8321.646484375), (70.469367980957031, 6804.87353515625), (74.097076416015625, 7677.35009765625), (78.034614562988281, 158649.4375), (79.038665771484375, 7968.115234375), (79.042610168457031, 50001.171875), (80.050071716308594, 40785.9921875), (82.065872192382812, 9464.322265625), (92.050186157226562, 106577.8984375), (93.034111022949219, 11284.251953125), (93.070823669433594, 8319.625), (94.065681457519531, 37198.59375), (95.037117004394531, 54103.4921875), (96.045066833496094, 962219.5), (97.048263549804688, 31379.669921875), (106.02913665771484, 14364.7763671875), (108.04498291015625, 264138.96875), (109.05283355712891, 28747.06640625), (110.06053924560547, 387381.25), (111.03229522705078, 66091.90625), (111.04452514648438, 125059.7890625), (120.0447998046875, 348966.8125), (121.02861785888672, 99810.453125), (121.04788970947266, 16292.88671875), (121.06524658203125, 11829.93359375), (124.03973388671875, 239038.171875), (137.05955505371094, 11221.7236328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WGNUNYPERJMVRM-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0283631139325,"WGNUNYPERJMVRM-UHFFFAOYSA-N",133793,"CHEBI:86390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86390","A monocarboxylic acid that is acetic acid substituted by a (pyridin-3-yl) group. It is a metabolite of nicotine and other tobacco alkaloids.","C7H7NO2","HMDB01538","http://www.hmdb.ca/metabolites/HMDB01538",null,"InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",{"$nulls":5},"3-PYRIDYLACETIC-ACID",137.047678464,"3-pyridineacetic acid","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",0,1,0,108,"http://pubchem.ncbi.nlm.nih.gov/compound/108","chebi///metacyc///hmdb","3-pyridineacetic acid///3-pyridylacetic acid///501-81-5///2-(pyridin-3-yl)acetic acid///piridil///coletin///lessterol///lioxone///minedil///toneon///Piristerol///2-(3-pyridyl)acetic acid///pyridin-3-ylacetic acid///pyridine-3-acetic acid///2-pyridin-3-ylacetic acid///homonicotinic acid///3-Pyridylaceticacid///alpha-(3-Pyridyl)acetic acid///Pyridin-3-ylacetate///3-pyridylacetate///3-pyridyl acetic acid///3-Carboxymethylpyridine///a-(3-Pyridyl)acetate///2-(3-Pyridyl)acetate///NSC70769///alpha-(3-Pyridyl)acetate///2-(Pyridin-3-yl)acetate///a-(3-Pyridyl)acetic acid///(pyridin-3-yl)acetic acid///CHEBI:86390///3-Pyridineacetic acid HCl///WGNUNYPERJMVRM-UHFFFAOYSA-N///NSC 70769///NSC-70769///SBB005848///3-Pyridylaceticacidhydrochloride///13445-43-7///3-PYRIDINEACETIC ACID,SODIUM SALT (1:1)///3-Pyridinylacetic acid///3-pyridine-acetic acid///3-Pyridine acetic acid///ACMC-1ATTG///AC1Q5VJZ///(3-pyridinyl)acetic acid///pyridin-3-yl-acetic acid///3-(Carboxymethyl)pyridine///3-Pyridinylacetic acid #///AC1L18HX///AC1Q74ZD///NCIStruc1_001832",null,133793,"CHEBI:86390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86390","A monocarboxylic acid that is acetic acid substituted by a (pyridin-3-yl) group. It is a metabolite of nicotine and other tobacco alkaloids.","C7H7NO2","HMDB01538","http://www.hmdb.ca/metabolites/HMDB01538",null,"InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",{"$nulls":5},"3-PYRIDYLACETIC-ACID",137.047678464,"3-pyridineacetic acid","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",0,1,0,108,"http://pubchem.ncbi.nlm.nih.gov/compound/108","chebi///metacyc///hmdb","3-pyridineacetic acid///3-pyridylacetic acid///501-81-5///2-(pyridin-3-yl)acetic acid///piridil///coletin///lessterol///lioxone///minedil///toneon///Piristerol///2-(3-pyridyl)acetic acid///pyridin-3-ylacetic acid///pyridine-3-acetic acid///2-pyridin-3-ylacetic acid///homonicotinic acid///3-Pyridylaceticacid///alpha-(3-Pyridyl)acetic acid///Pyridin-3-ylacetate///3-pyridylacetate///3-pyridyl acetic acid///3-Carboxymethylpyridine///a-(3-Pyridyl)acetate///2-(3-Pyridyl)acetate///NSC70769///alpha-(3-Pyridyl)acetate///2-(Pyridin-3-yl)acetate///a-(3-Pyridyl)acetic acid///(pyridin-3-yl)acetic acid///CHEBI:86390///3-Pyridineacetic acid HCl///WGNUNYPERJMVRM-UHFFFAOYSA-N///NSC 70769///NSC-70769///SBB005848///3-Pyridylaceticacidhydrochloride///13445-43-7///3-PYRIDINEACETIC ACID,SODIUM SALT (1:1)///3-Pyridinylacetic acid///3-pyridine-acetic acid///3-Pyridine acetic acid///ACMC-1ATTG///AC1Q5VJZ///(3-pyridinyl)acetic acid///pyridin-3-yl-acetic acid///3-(Carboxymethyl)pyridine///3-Pyridinylacetic acid #///AC1L18HX///AC1Q74ZD///NCIStruc1_001832",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.565171,18216720,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 10231.0185546875), (55.935295104980469, 10746.0908203125), (56.965789794921875, 388486.34375), (65.039360046386719, 34677.72265625), (67.042617797851562, 9848.5732421875), (67.054946899414062, 14262.4765625), (68.050155639648438, 33139.14453125), (69.677078247070312, 8321.646484375), (70.469367980957031, 6804.87353515625), (74.097076416015625, 7677.35009765625), (78.034614562988281, 158649.4375), (79.038665771484375, 7968.115234375), (79.042610168457031, 50001.171875), (80.050071716308594, 40785.9921875), (82.065872192382812, 9464.322265625), (92.050186157226562, 106577.8984375), (93.034111022949219, 11284.251953125), (93.070823669433594, 8319.625), (94.065681457519531, 37198.59375), (95.037117004394531, 54103.4921875), (96.045066833496094, 962219.5), (97.048263549804688, 31379.669921875), (106.02913665771484, 14364.7763671875), (108.04498291015625, 264138.96875), (109.05283355712891, 28747.06640625), (110.06053924560547, 387381.25), (111.03229522705078, 66091.90625), (111.04452514648438, 125059.7890625), (120.0447998046875, 348966.8125), (121.02861785888672, 99810.453125), (121.04788970947266, 16292.88671875), (121.06524658203125, 11829.93359375), (124.03973388671875, 239038.171875), (137.05955505371094, 11221.7236328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SKZKKFZAGNVIMN-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0360972319024,"SKZKKFZAGNVIMN-UHFFFAOYSA-N",114151,"CHEBI:32114","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32114","The simplest member of the class of salicylamides derived from salicylic acid.","C7H7NO2","HMDB15687","http://www.hmdb.ca/metabolites/HMDB15687",null,"InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",null,"D01811","http://www.genome.jp/dbget-bin/www_bget?D01811",null,null,"SALICYLAMIDE",137.047678464,"salicylamide","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",0,1,0,5147,"http://pubchem.ncbi.nlm.nih.gov/compound/5147","chebi///msmls///wikidata///metacyc///hmdb","salicylamide///2-Hydroxybenzamide///65-45-2///o-Hydroxybenzamide///Benzamide, 2-hydroxy-///Salicylic acid amide///2-Carbamoylphenol///2-Carboxamidophenol///Algiamida///Amidosal///Dolomide///Dropsprin///Eggosalil///Flarpirina///Morsarinas///Panithal///Raspberin///Salamide///Saliamid///Saliamin///Salizell///Serramida///Algamon///Allevin///Anamid///Andasol///Novecyl///Oramid///Salamid///Salicim///Salipur///Salrin///Salymid///Acket///Afko-Sal///Amid-Sal///Benzamide, o-hydroxy-///Salicilamida///Salicilamide///Salicylamidum///Salizell (VAN)///Benesal (VAN)///OHB///Salicilamide [DCIT]///Salicilamide [Italian]///Amid kyseliny salicylove///NSC 3115///UNII-EM8BM710ZC///Salicylamidum [INN-Latin]///H.P. 34",null,114151,"CHEBI:32114","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32114","The simplest member of the class of salicylamides derived from salicylic acid.","C7H7NO2","HMDB15687","http://www.hmdb.ca/metabolites/HMDB15687",null,"InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",null,"D01811","http://www.genome.jp/dbget-bin/www_bget?D01811",null,null,"SALICYLAMIDE",137.047678464,"salicylamide","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",0,1,0,5147,"http://pubchem.ncbi.nlm.nih.gov/compound/5147","chebi///msmls///wikidata///metacyc///hmdb","salicylamide///2-Hydroxybenzamide///65-45-2///o-Hydroxybenzamide///Benzamide, 2-hydroxy-///Salicylic acid amide///2-Carbamoylphenol///2-Carboxamidophenol///Algiamida///Amidosal///Dolomide///Dropsprin///Eggosalil///Flarpirina///Morsarinas///Panithal///Raspberin///Salamide///Saliamid///Saliamin///Salizell///Serramida///Algamon///Allevin///Anamid///Andasol///Novecyl///Oramid///Salamid///Salicim///Salipur///Salrin///Salymid///Acket///Afko-Sal///Amid-Sal///Benzamide, o-hydroxy-///Salicilamida///Salicilamide///Salicylamidum///Salizell (VAN)///Benesal (VAN)///OHB///Salicilamide [DCIT]///Salicilamide [Italian]///Amid kyseliny salicylove///NSC 3115///UNII-EM8BM710ZC///Salicylamidum [INN-Latin]///H.P. 34",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.565171,18216720,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 10231.0185546875), (55.935295104980469, 10746.0908203125), (56.965789794921875, 388486.34375), (65.039360046386719, 34677.72265625), (67.042617797851562, 9848.5732421875), (67.054946899414062, 14262.4765625), (68.050155639648438, 33139.14453125), (69.677078247070312, 8321.646484375), (70.469367980957031, 6804.87353515625), (74.097076416015625, 7677.35009765625), (78.034614562988281, 158649.4375), (79.038665771484375, 7968.115234375), (79.042610168457031, 50001.171875), (80.050071716308594, 40785.9921875), (82.065872192382812, 9464.322265625), (92.050186157226562, 106577.8984375), (93.034111022949219, 11284.251953125), (93.070823669433594, 8319.625), (94.065681457519531, 37198.59375), (95.037117004394531, 54103.4921875), (96.045066833496094, 962219.5), (97.048263549804688, 31379.669921875), (106.02913665771484, 14364.7763671875), (108.04498291015625, 264138.96875), (109.05283355712891, 28747.06640625), (110.06053924560547, 387381.25), (111.03229522705078, 66091.90625), (111.04452514648438, 125059.7890625), (120.0447998046875, 348966.8125), (121.02861785888672, 99810.453125), (121.04788970947266, 16292.88671875), (121.06524658203125, 11829.93359375), (124.03973388671875, 239038.171875), (137.05955505371094, 11221.7236328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZPTVNYMJQHSSEA-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0333438556665,"ZPTVNYMJQHSSEA-UHFFFAOYSA-N",155910,"CHEBI:35227","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35227","A mononitrotoluene that consists of toluene bearing a nitro substituent at the 4-position.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",null,"C14394","http://www.genome.jp/dbget-bin/www_bget?C14394",null,null,"CPD-701",137.047678464,"4-NITROTOLUENE","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",0,1,0,7473,"http://pubchem.ncbi.nlm.nih.gov/compound/7473","chebi///wikidata///metacyc","4-NITROTOLUENE///1-Methyl-4-nitrobenzene///p-Nitrotoluene///99-99-0///4-Methylnitrobenzene///4-Nitrotoluol///Benzene, 1-methyl-4-nitro-///Toluene, p-nitro-///p-Methylnitrobenzene///para-Nitrotoluol///Nitrotoluene, p-///Nitrotoluene, p-isomer///NCI-C60537///Nitrotoluenos [Spanish]///NSC 9579///1-methyl-4-nitro-benzene///CCRIS 2313///CHEMBL155320///CHEBI:35227///HSDB 1158///ZPTVNYMJQHSSEA-UHFFFAOYSA-N///NCI 9579///EINECS 202-808-0///AI3-15394///DSSTox_CID_3792///DSSTox_RID_77192///DSSTox_GSID_23792///CAS-99-99-0///Nitrotoluenos///para-nitrotoluene///p-nitrophenylmethane///ACMC-209sep///AC1L1OUA///AC1Q5ASD///UNII-E88IMG14EX///WLN: WNR D1///E88IMG14EX///SCHEMBL73252///N27322_ALDRICH///MLS001055386///BIDD:ER0243///LS-5///SCHEMBL7147554///p-Nitrotoluene, liquid or solid///SCHEMBL14468668///CTK3J2825///NSC9579///2-METHYL-5-NITRO BENZENE///HMS3039N17///LABOTEST-BB LTBB002342",null,155910,"CHEBI:35227","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35227","A mononitrotoluene that consists of toluene bearing a nitro substituent at the 4-position.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",null,"C14394","http://www.genome.jp/dbget-bin/www_bget?C14394",null,null,"CPD-701",137.047678464,"4-NITROTOLUENE","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",0,1,0,7473,"http://pubchem.ncbi.nlm.nih.gov/compound/7473","chebi///wikidata///metacyc","4-NITROTOLUENE///1-Methyl-4-nitrobenzene///p-Nitrotoluene///99-99-0///4-Methylnitrobenzene///4-Nitrotoluol///Benzene, 1-methyl-4-nitro-///Toluene, p-nitro-///p-Methylnitrobenzene///para-Nitrotoluol///Nitrotoluene, p-///Nitrotoluene, p-isomer///NCI-C60537///Nitrotoluenos [Spanish]///NSC 9579///1-methyl-4-nitro-benzene///CCRIS 2313///CHEMBL155320///CHEBI:35227///HSDB 1158///ZPTVNYMJQHSSEA-UHFFFAOYSA-N///NCI 9579///EINECS 202-808-0///AI3-15394///DSSTox_CID_3792///DSSTox_RID_77192///DSSTox_GSID_23792///CAS-99-99-0///Nitrotoluenos///para-nitrotoluene///p-nitrophenylmethane///ACMC-209sep///AC1L1OUA///AC1Q5ASD///UNII-E88IMG14EX///WLN: WNR D1///E88IMG14EX///SCHEMBL73252///N27322_ALDRICH///MLS001055386///BIDD:ER0243///LS-5///SCHEMBL7147554///p-Nitrotoluene, liquid or solid///SCHEMBL14468668///CTK3J2825///NSC9579///2-METHYL-5-NITRO BENZENE///HMS3039N17///LABOTEST-BB LTBB002342",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.565171,18216720,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 10231.0185546875), (55.935295104980469, 10746.0908203125), (56.965789794921875, 388486.34375), (65.039360046386719, 34677.72265625), (67.042617797851562, 9848.5732421875), (67.054946899414062, 14262.4765625), (68.050155639648438, 33139.14453125), (69.677078247070312, 8321.646484375), (70.469367980957031, 6804.87353515625), (74.097076416015625, 7677.35009765625), (78.034614562988281, 158649.4375), (79.038665771484375, 7968.115234375), (79.042610168457031, 50001.171875), (80.050071716308594, 40785.9921875), (82.065872192382812, 9464.322265625), (92.050186157226562, 106577.8984375), (93.034111022949219, 11284.251953125), (93.070823669433594, 8319.625), (94.065681457519531, 37198.59375), (95.037117004394531, 54103.4921875), (96.045066833496094, 962219.5), (97.048263549804688, 31379.669921875), (106.02913665771484, 14364.7763671875), (108.04498291015625, 264138.96875), (109.05283355712891, 28747.06640625), (110.06053924560547, 387381.25), (111.03229522705078, 66091.90625), (111.04452514648438, 125059.7890625), (120.0447998046875, 348966.8125), (121.02861785888672, 99810.453125), (121.04788970947266, 16292.88671875), (121.06524658203125, 11829.93359375), (124.03973388671875, 239038.171875), (137.05955505371094, 11221.7236328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GTFWIYJIEXNAOL-PWNYCUMCSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.023181869779,"GTFWIYJIEXNAOL-PWNYCUMCSA-N",37923,"CHEBI:57264","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57264","Zwitterionic form of 4-fluoro-L-threonine.","C4H8FNO3",{"$nulls":3},"InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3-/m1/s1","GTFWIYJIEXNAOL-PWNYCUMCSA-N",{"$nulls":6},137.048821336,"ZINC13352121","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)","GTFWIYJIEXNAOL-UHFFFAOYSA-N","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3-/m1/s1","GTFWIYJIEXNAOL-PWNYCUMCSA-N",0,1,0,92446663,"http://pubchem.ncbi.nlm.nih.gov/compound/92446663","chebi","ZINC13352121",null,37923,"CHEBI:57264","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57264","Zwitterionic form of 4-fluoro-L-threonine.","C4H8FNO3",{"$nulls":3},"InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3-/m1/s1","GTFWIYJIEXNAOL-PWNYCUMCSA-N",{"$nulls":6},137.048821336,"ZINC13352121","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)","GTFWIYJIEXNAOL-UHFFFAOYSA-N","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3-/m1/s1","GTFWIYJIEXNAOL-PWNYCUMCSA-N",0,1,0,92446663,"http://pubchem.ncbi.nlm.nih.gov/compound/92446663","chebi","ZINC13352121",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.565171,18216720,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 10231.0185546875), (55.935295104980469, 10746.0908203125), (56.965789794921875, 388486.34375), (65.039360046386719, 34677.72265625), (67.042617797851562, 9848.5732421875), (67.054946899414062, 14262.4765625), (68.050155639648438, 33139.14453125), (69.677078247070312, 8321.646484375), (70.469367980957031, 6804.87353515625), (74.097076416015625, 7677.35009765625), (78.034614562988281, 158649.4375), (79.038665771484375, 7968.115234375), (79.042610168457031, 50001.171875), (80.050071716308594, 40785.9921875), (82.065872192382812, 9464.322265625), (92.050186157226562, 106577.8984375), (93.034111022949219, 11284.251953125), (93.070823669433594, 8319.625), (94.065681457519531, 37198.59375), (95.037117004394531, 54103.4921875), (96.045066833496094, 962219.5), (97.048263549804688, 31379.669921875), (106.02913665771484, 14364.7763671875), (108.04498291015625, 264138.96875), (109.05283355712891, 28747.06640625), (110.06053924560547, 387381.25), (111.03229522705078, 66091.90625), (111.04452514648438, 125059.7890625), (120.0447998046875, 348966.8125), (121.02861785888672, 99810.453125), (121.04788970947266, 16292.88671875), (121.06524658203125, 11829.93359375), (124.03973388671875, 239038.171875), (137.05955505371094, 11221.7236328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GTFWIYJIEXNAOL-GBXIJSLDSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.023181869779,"GTFWIYJIEXNAOL-GBXIJSLDSA-N",37932,"CHEBI:11986","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:11986",null,"C4H8FNO3",{"$nulls":3},"InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1","GTFWIYJIEXNAOL-GBXIJSLDSA-N",null,"C15533","http://www.genome.jp/dbget-bin/www_bget?C15533",null,null,"CPD-12710",137.048821336,"4-Fluorothreonine","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)","GTFWIYJIEXNAOL-UHFFFAOYSA-N","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1","GTFWIYJIEXNAOL-GBXIJSLDSA-N",0,1,0,128057,"http://pubchem.ncbi.nlm.nih.gov/compound/128057","chebi///metacyc","4-Fluorothreonine///4-fluoro-L-threonine///(2S,3S)-2-amino-4-fluoro-3-hydroxybutanoic acid///102130-93-8///Threonine, 4-fluoro-///L-Threonine, 4-fluoro-///89426-34-6///BRN 4372061///(2S,3S)-2-amino-4-fluoro-3-hydroxybutanoicacid///AC1L2T3T///C4H8FNO3///(2S,3S)-4-fluorothreonine///SCHEMBL4862149///CHEBI:11986///CTK3E8016///GTFWIYJIEXNAOL-GBXIJSLDSA-N///ZINC5131963///7595AC///AKOS006279840///AKOS015854039///AK251421///AM003886///DB-058766///LS-153754///TR-000558///BB 0261790///FT-0682445///C15533///I14-14593",null,37932,"CHEBI:11986","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:11986",null,"C4H8FNO3",{"$nulls":3},"InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1","GTFWIYJIEXNAOL-GBXIJSLDSA-N",null,"C15533","http://www.genome.jp/dbget-bin/www_bget?C15533",null,null,"CPD-12710",137.048821336,"4-Fluorothreonine","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)","GTFWIYJIEXNAOL-UHFFFAOYSA-N","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1","GTFWIYJIEXNAOL-GBXIJSLDSA-N",0,1,0,128057,"http://pubchem.ncbi.nlm.nih.gov/compound/128057","chebi///metacyc","4-Fluorothreonine///4-fluoro-L-threonine///(2S,3S)-2-amino-4-fluoro-3-hydroxybutanoic acid///102130-93-8///Threonine, 4-fluoro-///L-Threonine, 4-fluoro-///89426-34-6///BRN 4372061///(2S,3S)-2-amino-4-fluoro-3-hydroxybutanoicacid///AC1L2T3T///C4H8FNO3///(2S,3S)-4-fluorothreonine///SCHEMBL4862149///CHEBI:11986///CTK3E8016///GTFWIYJIEXNAOL-GBXIJSLDSA-N///ZINC5131963///7595AC///AKOS006279840///AKOS015854039///AK251421///AM003886///DB-058766///LS-153754///TR-000558///BB 0261790///FT-0682445///C15533///I14-14593",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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A colourless, high-boiling (285C) liquid that is miscible with both water and hydrocarbons, it is used as an industrial solvent, particularly for the purification of hydrocarbon mixtures by liquid-vapour extraction.","C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",{"$nulls":5},"CPD-3747",120.024500496,"SULFOLANE","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",0,1,0,31347,"http://pubchem.ncbi.nlm.nih.gov/compound/31347","chebi///wikidata///metacyc","SULFOLANE///Tetramethylene sulfone///126-33-0///Tetrahydrothiophene 1,1-dioxide///Sulpholane///Sulfolan///Sulphoxaline///1,1-Dioxothiolan///Dioxothiolan///Sulfalone///Thiophan sulfone///Bondelane A///Bondolane A///Thiophane dioxide///Thiacyclopentane dioxide///Cyclotetramethylene sulfone///Tetrahydrothiophene dioxide///Thiolane-1,1-dioxide///Dihydrobutadiene sulfone///Thiophene, tetrahydro-, 1,1-dioxide///Cyclic tetramethylene sulfone///1,1-Dioxidetetrahydrothiophene///thiolane 1,1-dioxide///1,1-Dioxidetetrahydrothiofuran///Dihydrobutadiene sulphone///Tetrahydrothiophene 1-dioxide///Thiocyclopentane-1,1-dioxide///2,3,4,5-Tetrahydrothiophene-1,1-dioxide///NSC 46443///1??-thiolane-1,1-dione///UNII-Y5L06AH4G5///C4H8O2S///Tetrahydrothiofen-1,1-dioxid///CCRIS 2310///HSDB 122///CHEBI:74794///HXJUTPCZVOIRIF-UHFFFAOYSA-N///EINECS 204-783-1///SBB057389///thiolane-1,1-dione///Tetrahydrothiofen-1,1-dioxid [Czech]///TETRAHYDROTHIOPHENE-1,1-DIOXIDE///BRN 0107765///AI3-09541///sulpholan///tetramethylenesulfone///tetramethylenesulphone///tetramethylene-sulfone///tetramethylene sulphone///Thiophane 1,1-dioxide///ACMC-1CMZQ///AC1Q6YTQ///WLN: T5SWTJ///DSSTox_CID_7037///AC1L1LG5///AC1Q1I4D///DSSTox_RID_78286///DSSTox_GSID_27037///SCHEMBL14301///1|E?-thiolane-1,1-dione///T22209_ALDRICH///KSC490Q3R///Tetrahydothiophene-1,1-dioxide///tetrahydrothiophen-1,1-dioxide///Y5L06AH4G5///1,1-Dioxide tetrahydrothiofuran///Jsp001679///CHEMBL3186899///(CH2)4SO2///88965_FLUKA///CTK3J0838///tetra-hydrothiophene-1,1-dioxide///tetrahydro-thiophene-1,1-dioxide///Tetrahydrothiophene, 1,1-dioxide///BB_SC-6657///EBD38266///NSC46443///ZINC3860777///Thiophene, 1,1-dioxide-tetrahydro-///Thiophene,tetrahydro-, 1,1-dioxide///Tox21_200628///ANW-18925///MFCD00005484///NSC-46443///STL268898///ZINC03860777///1-oxo-1|E4-thiolan-1-ium-1-olate///AKOS002676003///AKOS015955444///MCULE-3506686856///NE10398///RP19381///TRA0036185///2,4,5-Tetrahydrothiophene-1,1-dioxide///NCGC00248771-01///NCGC00258182-01///AN-22976///BC200816///CAS-126-33-0///HE027259///HE304522///KB-60651///R591///SC-46369///AB1003528///DB-038059///LS-153187///TR-003859///FT-0689267///ST50998869///EN300-18394///7668-EP2269986A1///7668-EP2269993A1///7668-EP2270002A1///7668-EP2270113A1///7668-EP2272832A1///7668-EP2272849A1///7668-EP2272935A1///7668-EP2275407A1///7668-EP2275414A1///7668-EP2289897A1///7668-EP2292596A2///7668-EP2292597A1///7668-EP2295399A2///7668-EP2298763A1///7668-EP2298772A1///7668-EP2301924A1///7668-EP2305651A1///7668-EP2305667A2///7668-EP2305685A1///7668-EP2305686A1///7668-EP2308838A1///7668-EP2308839A1///7668-EP2308854A1///7668-EP2308867A2///7668-EP2308870A2///7668-EP2309584A1///7668-EP2371797A1///7668-EP2371798A1///7668-EP2371800A1///7668-EP2371804A1///7668-EP2377842A1///7668-EP2380568A1///12641-EP2295402A2///12641-EP2308840A1///12641-EP2316831A1///25535-EP2277868A1///25535-EP2277869A1///25535-EP2277870A1///25535-EP2292608A1///25535-EP2298769A1///25535-EP2308857A1///25535-EP2308878A2///25535-EP2314580A1///25827-EP2272517A1///25827-EP2298746A1///25827-EP2305250A1///25827-EP2305682A1///25827-EP2308879A1///25827-EP2315303A1///5-17-01-00039 (Beilstein Handbook Reference)///3B4-1248///I09-1620///W-108395///F1294-0027///Tetrahydrothiophene 1,1-dioxide; Tetramethylene sulfone///Tetramethylene sulfone; Tetrahydrothiophene 1,1-dioxide///InChI=1/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H///208252-54-4",null,45561,"CHEBI:74794","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74794","A member of the class of tetrahydrothiophenes that is tetrahydrothiophene in which the sulfur has been oxidised to give the corresponding sulfone. A colourless, high-boiling (285C) liquid that is miscible with both water and hydrocarbons, it is used as an industrial solvent, particularly for the purification of hydrocarbon mixtures by liquid-vapour extraction.","C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",{"$nulls":5},"CPD-3747",120.024500496,"SULFOLANE","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",0,1,0,31347,"http://pubchem.ncbi.nlm.nih.gov/compound/31347","chebi///wikidata///metacyc","SULFOLANE///Tetramethylene sulfone///126-33-0///Tetrahydrothiophene 1,1-dioxide///Sulpholane///Sulfolan///Sulphoxaline///1,1-Dioxothiolan///Dioxothiolan///Sulfalone///Thiophan sulfone///Bondelane A///Bondolane A///Thiophane dioxide///Thiacyclopentane dioxide///Cyclotetramethylene sulfone///Tetrahydrothiophene dioxide///Thiolane-1,1-dioxide///Dihydrobutadiene sulfone///Thiophene, tetrahydro-, 1,1-dioxide///Cyclic tetramethylene sulfone///1,1-Dioxidetetrahydrothiophene///thiolane 1,1-dioxide///1,1-Dioxidetetrahydrothiofuran///Dihydrobutadiene sulphone///Tetrahydrothiophene 1-dioxide///Thiocyclopentane-1,1-dioxide///2,3,4,5-Tetrahydrothiophene-1,1-dioxide///NSC 46443///1??-thiolane-1,1-dione///UNII-Y5L06AH4G5///C4H8O2S///Tetrahydrothiofen-1,1-dioxid///CCRIS 2310///HSDB 122///CHEBI:74794///HXJUTPCZVOIRIF-UHFFFAOYSA-N///EINECS 204-783-1///SBB057389///thiolane-1,1-dione///Tetrahydrothiofen-1,1-dioxid [Czech]///TETRAHYDROTHIOPHENE-1,1-DIOXIDE///BRN 0107765///AI3-09541///sulpholan///tetramethylenesulfone///tetramethylenesulphone///tetramethylene-sulfone///tetramethylene sulphone///Thiophane 1,1-dioxide///ACMC-1CMZQ///AC1Q6YTQ///WLN: T5SWTJ///DSSTox_CID_7037///AC1L1LG5///AC1Q1I4D///DSSTox_RID_78286///DSSTox_GSID_27037///SCHEMBL14301///1|E?-thiolane-1,1-dione///T22209_ALDRICH///KSC490Q3R///Tetrahydothiophene-1,1-dioxide///tetrahydrothiophen-1,1-dioxide///Y5L06AH4G5///1,1-Dioxide tetrahydrothiofuran///Jsp001679///CHEMBL3186899///(CH2)4SO2///88965_FLUKA///CTK3J0838///tetra-hydrothiophene-1,1-dioxide///tetrahydro-thiophene-1,1-dioxide///Tetrahydrothiophene, 1,1-dioxide///BB_SC-6657///EBD38266///NSC46443///ZINC3860777///Thiophene, 1,1-dioxide-tetrahydro-///Thiophene,tetrahydro-, 1,1-dioxide///Tox21_200628///ANW-18925///MFCD00005484///NSC-46443///STL268898///ZINC03860777///1-oxo-1|E4-thiolan-1-ium-1-olate///AKOS002676003///AKOS015955444///MCULE-3506686856///NE10398///RP19381///TRA0036185///2,4,5-Tetrahydrothiophene-1,1-dioxide///NCGC00248771-01///NCGC00258182-01///AN-22976///BC200816///CAS-126-33-0///HE027259///HE304522///KB-60651///R591///SC-46369///AB1003528///DB-038059///LS-153187///TR-003859///FT-0689267///ST50998869///EN300-18394///7668-EP2269986A1///7668-EP2269993A1///7668-EP2270002A1///7668-EP2270113A1///7668-EP2272832A1///7668-EP2272849A1///7668-EP2272935A1///7668-EP2275407A1///7668-EP2275414A1///7668-EP2289897A1///7668-EP2292596A2///7668-EP2292597A1///7668-EP2295399A2///7668-EP2298763A1///7668-EP2298772A1///7668-EP2301924A1///7668-EP2305651A1///7668-EP2305667A2///7668-EP2305685A1///7668-EP2305686A1///7668-EP2308838A1///7668-EP2308839A1///7668-EP2308854A1///7668-EP2308867A2///7668-EP2308870A2///7668-EP2309584A1///7668-EP2371797A1///7668-EP2371798A1///7668-EP2371800A1///7668-EP2371804A1///7668-EP2377842A1///7668-EP2380568A1///12641-EP2295402A2///12641-EP2308840A1///12641-EP2316831A1///25535-EP2277868A1///25535-EP2277869A1///25535-EP2277870A1///25535-EP2292608A1///25535-EP2298769A1///25535-EP2308857A1///25535-EP2308878A2///25535-EP2314580A1///25827-EP2272517A1///25827-EP2298746A1///25827-EP2305250A1///25827-EP2305682A1///25827-EP2308879A1///25827-EP2315303A1///5-17-01-00039 (Beilstein Handbook Reference)///3B4-1248///I09-1620///W-108395///F1294-0027///Tetrahydrothiophene 1,1-dioxide; Tetramethylene sulfone///Tetramethylene sulfone; Tetrahydrothiophene 1,1-dioxide///InChI=1/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H///208252-54-4",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.565171,18216720,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 10231.0185546875), (55.935295104980469, 10746.0908203125), (56.965789794921875, 388486.34375), (65.039360046386719, 34677.72265625), (67.042617797851562, 9848.5732421875), (67.054946899414062, 14262.4765625), (68.050155639648438, 33139.14453125), (69.677078247070312, 8321.646484375), (70.469367980957031, 6804.87353515625), (74.097076416015625, 7677.35009765625), (78.034614562988281, 158649.4375), (79.038665771484375, 7968.115234375), (79.042610168457031, 50001.171875), (80.050071716308594, 40785.9921875), (82.065872192382812, 9464.322265625), (92.050186157226562, 106577.8984375), (93.034111022949219, 11284.251953125), (93.070823669433594, 8319.625), (94.065681457519531, 37198.59375), (95.037117004394531, 54103.4921875), (96.045066833496094, 962219.5), (97.048263549804688, 31379.669921875), (106.02913665771484, 14364.7763671875), (108.04498291015625, 264138.96875), (109.05283355712891, 28747.06640625), (110.06053924560547, 387381.25), (111.03229522705078, 66091.90625), (111.04452514648438, 125059.7890625), (120.0447998046875, 348966.8125), (121.02861785888672, 99810.453125), (121.04788970947266, 16292.88671875), (121.06524658203125, 11829.93359375), (124.03973388671875, 239038.171875), (137.05955505371094, 11221.7236328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RQPNXPWEGVCPCX-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0145640627373,"RQPNXPWEGVCPCX-UHFFFAOYSA-N",108962,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N",{"$nulls":5},"CPD-16592",120.024500496,"3-mercaptobutyric acid","InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N",0,1,0,9964084,"http://pubchem.ncbi.nlm.nih.gov/compound/9964084","metacyc","3-mercaptobutyric acid///3-mercaptobutanoic acid///Butanoic acid, 3-mercapto-, (R)-///26473-49-4///ACMC-20ml8l///Butanoic acid, 3-mercapto-///SCHEMBL98745///CTK0J3246///RQPNXPWEGVCPCX-UHFFFAOYSA-N///115395-16-9///AKOS010616361///NE34218///OR205751",null,108962,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N",{"$nulls":5},"CPD-16592",120.024500496,"3-mercaptobutyric acid","InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)","RQPNXPWEGVCPCX-UHFFFAOYSA-N",0,1,0,9964084,"http://pubchem.ncbi.nlm.nih.gov/compound/9964084","metacyc","3-mercaptobutyric acid///3-mercaptobutanoic acid///Butanoic acid, 3-mercapto-, (R)-///26473-49-4///ACMC-20ml8l///Butanoic acid, 3-mercapto-///SCHEMBL98745///CTK0J3246///RQPNXPWEGVCPCX-UHFFFAOYSA-N///115395-16-9///AKOS010616361///NE34218///OR205751",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.565171,18216720,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 10231.0185546875), (55.935295104980469, 10746.0908203125), (56.965789794921875, 388486.34375), (65.039360046386719, 34677.72265625), (67.042617797851562, 9848.5732421875), (67.054946899414062, 14262.4765625), (68.050155639648438, 33139.14453125), (69.677078247070312, 8321.646484375), (70.469367980957031, 6804.87353515625), (74.097076416015625, 7677.35009765625), (78.034614562988281, 158649.4375), (79.038665771484375, 7968.115234375), (79.042610168457031, 50001.171875), (80.050071716308594, 40785.9921875), (82.065872192382812, 9464.322265625), (92.050186157226562, 106577.8984375), (93.034111022949219, 11284.251953125), (93.070823669433594, 8319.625), (94.065681457519531, 37198.59375), (95.037117004394531, 54103.4921875), (96.045066833496094, 962219.5), (97.048263549804688, 31379.669921875), (106.02913665771484, 14364.7763671875), (108.04498291015625, 264138.96875), (109.05283355712891, 28747.06640625), (110.06053924560547, 387381.25), (111.03229522705078, 66091.90625), (111.04452514648438, 125059.7890625), (120.0447998046875, 348966.8125), (121.02861785888672, 99810.453125), (121.04788970947266, 16292.88671875), (121.06524658203125, 11829.93359375), (124.03973388671875, 239038.171875), (137.05955505371094, 11221.7236328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CAOMCZAIALVUPA-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0145640627373,"CAOMCZAIALVUPA-UHFFFAOYSA-N",13783,"CHEBI:49016///CHEBI:1438","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49016///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:1438","A thia fatty acid anion that is the conjugate base of 3-(methylthio)propionic acid.///A thia fatty acid acid consisting of propionic acid with a methylthio substituent at the 3-position; an intermediate in mammalian methionine metabolism in vitro. The simplest known phytotoxin, it is a blight-inducing toxin produced by the cassava pathogen Xanthomonas campestris manihotis.","C4H8O2S","HMDB01527","http://www.hmdb.ca/metabolites/HMDB01527",null,"InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",null,"C08276","http://www.genome.jp/dbget-bin/www_bget?C08276","LMFA01130006","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01130006","CPD-7672",120.024500496,"3-(Methylthio)propionic acid","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",0,1,0,563,"http://pubchem.ncbi.nlm.nih.gov/compound/563","chebi///lipidmaps///metacyc///hmdb","3-(Methylthio)propionic acid///4-Thiapentanoic acid///646-01-5///3-methylthiopropionate///3-methylthiopropionic acid///3-Methylmercaptopropionic Acid///4-Thiapentanoate///3-(Methylsulfanyl)propanoic acid///3-(methylthio)propionate///3-methyl-thiopropionic acid///3-(methylsulfanyl)propanoate///3-(Methylthio)propanoic acid///3-methylsulfanylpropanoic acid///CHEBI:1438///3-Methylsulfanyl-Propionic Acid///Propanoic acid, 3-(methylthio)-///Propionic acid, 3-(methylthio)-///CAOMCZAIALVUPA-UHFFFAOYSA-N///3-(methyl-sulfanyl)-propanoic acid///T5887708///AC1Q4HDY///ACMC-209nn8///3(methylthio)propanoic acid///AC1L19IM///AC1Q5WG3///UNII-F523ALI47D///KSC498A3D///SCHEMBL342851///CHEMBL116212///F523ALI47D///Propanoic acid,3-(methylthio)-///CTK3J8031///HMDB01527///3-(Methylmercapto)propionic Acid///3-(Methylsulfanyl)propanoic acid #///ZINC1531044///EINECS 211-460-9///ANW-34914///AR-1G4753///LMFA01130006///AKOS000202219///MCULE-9550032941///VZ26103///AN-47076///OR021638///TL8004599///FT-0613814///M0811///C08276",null,13783,"CHEBI:49016///CHEBI:1438","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49016///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:1438","A thia fatty acid anion that is the conjugate base of 3-(methylthio)propionic acid.///A thia fatty acid acid consisting of propionic acid with a methylthio substituent at the 3-position; an intermediate in mammalian methionine metabolism in vitro. The simplest known phytotoxin, it is a blight-inducing toxin produced by the cassava pathogen Xanthomonas campestris manihotis.","C4H8O2S","HMDB01527","http://www.hmdb.ca/metabolites/HMDB01527",null,"InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",null,"C08276","http://www.genome.jp/dbget-bin/www_bget?C08276","LMFA01130006","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01130006","CPD-7672",120.024500496,"3-(Methylthio)propionic acid","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",0,1,0,563,"http://pubchem.ncbi.nlm.nih.gov/compound/563","chebi///lipidmaps///metacyc///hmdb","3-(Methylthio)propionic acid///4-Thiapentanoic acid///646-01-5///3-methylthiopropionate///3-methylthiopropionic acid///3-Methylmercaptopropionic Acid///4-Thiapentanoate///3-(Methylsulfanyl)propanoic acid///3-(methylthio)propionate///3-methyl-thiopropionic acid///3-(methylsulfanyl)propanoate///3-(Methylthio)propanoic acid///3-methylsulfanylpropanoic acid///CHEBI:1438///3-Methylsulfanyl-Propionic Acid///Propanoic acid, 3-(methylthio)-///Propionic acid, 3-(methylthio)-///CAOMCZAIALVUPA-UHFFFAOYSA-N///3-(methyl-sulfanyl)-propanoic acid///T5887708///AC1Q4HDY///ACMC-209nn8///3(methylthio)propanoic acid///AC1L19IM///AC1Q5WG3///UNII-F523ALI47D///KSC498A3D///SCHEMBL342851///CHEMBL116212///F523ALI47D///Propanoic acid,3-(methylthio)-///CTK3J8031///HMDB01527///3-(Methylmercapto)propionic Acid///3-(Methylsulfanyl)propanoic acid #///ZINC1531044///EINECS 211-460-9///ANW-34914///AR-1G4753///LMFA01130006///AKOS000202219///MCULE-9550032941///VZ26103///AN-47076///OR021638///TL8004599///FT-0613814///M0811///C08276",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.565171,18216720,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 10231.0185546875), (55.935295104980469, 10746.0908203125), (56.965789794921875, 388486.34375), (65.039360046386719, 34677.72265625), (67.042617797851562, 9848.5732421875), (67.054946899414062, 14262.4765625), (68.050155639648438, 33139.14453125), (69.677078247070312, 8321.646484375), (70.469367980957031, 6804.87353515625), (74.097076416015625, 7677.35009765625), (78.034614562988281, 158649.4375), (79.038665771484375, 7968.115234375), (79.042610168457031, 50001.171875), (80.050071716308594, 40785.9921875), (82.065872192382812, 9464.322265625), (92.050186157226562, 106577.8984375), (93.034111022949219, 11284.251953125), (93.070823669433594, 8319.625), (94.065681457519531, 37198.59375), (95.037117004394531, 54103.4921875), (96.045066833496094, 962219.5), (97.048263549804688, 31379.669921875), (106.02913665771484, 14364.7763671875), (108.04498291015625, 264138.96875), (109.05283355712891, 28747.06640625), (110.06053924560547, 387381.25), (111.03229522705078, 66091.90625), (111.04452514648438, 125059.7890625), (120.0447998046875, 348966.8125), (121.02861785888672, 99810.453125), (121.04788970947266, 16292.88671875), (121.06524658203125, 11829.93359375), (124.03973388671875, 239038.171875), (137.05955505371094, 11221.7236328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HZYCAKGEXXKCDM-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0145640627373,"HZYCAKGEXXKCDM-UHFFFAOYSA-N",46229,{"$nulls":3},"C4H8O2S","HMDB35646","http://www.hmdb.ca/metabolites/HMDB35646",null,"InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",{"$nulls":6},120.024500496,"Methyl (methylthio)acetate","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",0,1,0,85522,"http://pubchem.ncbi.nlm.nih.gov/compound/85522","hmdb","Methyl (methylthio)acetate///Methyl 2-(methylthio)acetate///16630-66-3///methyl 2-(methylsulfanyl)acetate///Methyl (methylithio)acetate///Methyl S-methylthioglycolate///methyl 2-methylsulfanylacetate///Acetic acid, (methylthio)-, methyl ester///HZYCAKGEXXKCDM-UHFFFAOYSA-N///Methyl (methylmercapto)acetate///ACMC-1C4WC///AC1L39NF///methyl (methylthio) acetate///methyl 3-methylthio acetate///UNII-GN58C28ML9///W400300_ALDRICH///359440_ALDRICH///AC1Q449J///GN58C28ML9///SCHEMBL1780903///69340_FLUKA///CTK4D2299///Methyl (methylsulfanyl)acetate #///AC1Q6030///ACT08734///ZINC4262387///EINECS 240-683-4///(Methylthio)acetic Acid Methyl Ester///AR-1J4443///ZINC04262387///AKOS005259026///methylsulfanyl-acetic acid methyl ester///TRA0082846///AJ-49887///AK-47927///AN-17480///OR012322///SC-20536///AB0129642///Acetic acid,2-(methylthio)-, methyl ester///DB-030006///KB-117057///TC-166309///FT-0637387///M2296///EN300-62323///X-4003///I09-1652",null,46229,{"$nulls":3},"C4H8O2S","HMDB35646","http://www.hmdb.ca/metabolites/HMDB35646",null,"InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",{"$nulls":6},120.024500496,"Methyl (methylthio)acetate","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",0,1,0,85522,"http://pubchem.ncbi.nlm.nih.gov/compound/85522","hmdb","Methyl (methylthio)acetate///Methyl 2-(methylthio)acetate///16630-66-3///methyl 2-(methylsulfanyl)acetate///Methyl (methylithio)acetate///Methyl S-methylthioglycolate///methyl 2-methylsulfanylacetate///Acetic acid, (methylthio)-, methyl ester///HZYCAKGEXXKCDM-UHFFFAOYSA-N///Methyl (methylmercapto)acetate///ACMC-1C4WC///AC1L39NF///methyl (methylthio) acetate///methyl 3-methylthio acetate///UNII-GN58C28ML9///W400300_ALDRICH///359440_ALDRICH///AC1Q449J///GN58C28ML9///SCHEMBL1780903///69340_FLUKA///CTK4D2299///Methyl (methylsulfanyl)acetate #///AC1Q6030///ACT08734///ZINC4262387///EINECS 240-683-4///(Methylthio)acetic Acid Methyl Ester///AR-1J4443///ZINC04262387///AKOS005259026///methylsulfanyl-acetic acid methyl ester///TRA0082846///AJ-49887///AK-47927///AN-17480///OR012322///SC-20536///AB0129642///Acetic acid,2-(methylthio)-, methyl ester///DB-030006///KB-117057///TC-166309///FT-0637387///M2296///EN300-62323///X-4003///I09-1652",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.565171,18216720,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 10231.0185546875), (55.935295104980469, 10746.0908203125), (56.965789794921875, 388486.34375), (65.039360046386719, 34677.72265625), (67.042617797851562, 9848.5732421875), (67.054946899414062, 14262.4765625), (68.050155639648438, 33139.14453125), (69.677078247070312, 8321.646484375), (70.469367980957031, 6804.87353515625), (74.097076416015625, 7677.35009765625), (78.034614562988281, 158649.4375), (79.038665771484375, 7968.115234375), (79.042610168457031, 50001.171875), (80.050071716308594, 40785.9921875), (82.065872192382812, 9464.322265625), (92.050186157226562, 106577.8984375), (93.034111022949219, 11284.251953125), (93.070823669433594, 8319.625), (94.065681457519531, 37198.59375), (95.037117004394531, 54103.4921875), (96.045066833496094, 962219.5), (97.048263549804688, 31379.669921875), (106.02913665771484, 14364.7763671875), (108.04498291015625, 264138.96875), (109.05283355712891, 28747.06640625), (110.06053924560547, 387381.25), (111.03229522705078, 66091.90625), (111.04452514648438, 125059.7890625), (120.0447998046875, 348966.8125), (121.02861785888672, 99810.453125), (121.04788970947266, 16292.88671875), (121.06524658203125, 11829.93359375), (124.03973388671875, 239038.171875), (137.05955505371094, 11221.7236328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LDTLDBDUBGAEDT-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0145640627373,"LDTLDBDUBGAEDT-UHFFFAOYSA-N",66752,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",{"$nulls":5},"CPD-16950",120.024500496,"METHYL 3-MERCAPTOPROPIONATE","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",0,1,0,18050,"http://pubchem.ncbi.nlm.nih.gov/compound/18050","metacyc","METHYL 3-MERCAPTOPROPIONATE///2935-90-2///Methyl 3-sulfanylpropanoate///Methyl3-mercaptopropionate///3-Mercaptopropionic acid methyl ester///Propanoic acid, 3-mercapto-, methyl ester///methyl 3-mercaptopropanoate///Propionic acid, 3-mercapto-, methyl ester///Methyl .beta.-mercaptopropionate///HSDB 5905///LDTLDBDUBGAEDT-UHFFFAOYSA-N///EINECS 220-912-4///NSC 137814///methyl-mercaptopropanoate///DSSTox_CID_7509///ACMC-209h8g///methyl-3-mercaptopropanoate///UNII-V920F0BCRZ///methyl 3-mercaptopropionoate///Methyl 3-sulphanylpropanoate///DSSTox_RID_78480///methyl 3 -mercaptopropanoate///methyl 3-mercapto-propionate///V920F0BCRZ///DSSTox_GSID_27509///Methyl-3-mercapto propionate///Methyl beta-mercaptopropionate///Methyl 3-sulfanylpropanoate #///SCHEMBL162344///108987_ALDRICH///3-mercaptopropionic acid methyl///AC1L2B92///Jsp005590///CHEMBL3188420///CTK3J0009///LDTLDBDUBGAEDT-UHFFFAOYSA-///ZINC3860879///Tox21_200030///ANW-26606///NSC137814///ZINC03860879///3-mercapto-propionic acid methyl ester///3-mercaptopropionic acid, methyl ester///AKOS009031173///MCULE-1695345183///NSC-137814///RP19380///TRA0055252///NCGC00248499-01///NCGC00257584-01///AN-20199///BC219495///KB-54157///OR021637///OR254013///Propanoic acid,3-mercapto-, methyl ester///CAS-2935-90-2///LS-121512///TR-012791///FT-0628568///LT02056497///M1434///V4531///Propionic acid, 3-mercapto-, methyl ester (8CI)///I09-1123///Q-200382///F0001-0912///InChI=1/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3",null,66752,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",{"$nulls":5},"CPD-16950",120.024500496,"METHYL 3-MERCAPTOPROPIONATE","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",0,1,0,18050,"http://pubchem.ncbi.nlm.nih.gov/compound/18050","metacyc","METHYL 3-MERCAPTOPROPIONATE///2935-90-2///Methyl 3-sulfanylpropanoate///Methyl3-mercaptopropionate///3-Mercaptopropionic acid methyl ester///Propanoic acid, 3-mercapto-, methyl ester///methyl 3-mercaptopropanoate///Propionic acid, 3-mercapto-, methyl ester///Methyl .beta.-mercaptopropionate///HSDB 5905///LDTLDBDUBGAEDT-UHFFFAOYSA-N///EINECS 220-912-4///NSC 137814///methyl-mercaptopropanoate///DSSTox_CID_7509///ACMC-209h8g///methyl-3-mercaptopropanoate///UNII-V920F0BCRZ///methyl 3-mercaptopropionoate///Methyl 3-sulphanylpropanoate///DSSTox_RID_78480///methyl 3 -mercaptopropanoate///methyl 3-mercapto-propionate///V920F0BCRZ///DSSTox_GSID_27509///Methyl-3-mercapto propionate///Methyl beta-mercaptopropionate///Methyl 3-sulfanylpropanoate #///SCHEMBL162344///108987_ALDRICH///3-mercaptopropionic acid methyl///AC1L2B92///Jsp005590///CHEMBL3188420///CTK3J0009///LDTLDBDUBGAEDT-UHFFFAOYSA-///ZINC3860879///Tox21_200030///ANW-26606///NSC137814///ZINC03860879///3-mercapto-propionic acid methyl ester///3-mercaptopropionic acid, methyl ester///AKOS009031173///MCULE-1695345183///NSC-137814///RP19380///TRA0055252///NCGC00248499-01///NCGC00257584-01///AN-20199///BC219495///KB-54157///OR021637///OR254013///Propanoic acid,3-mercapto-, methyl ester///CAS-2935-90-2///LS-121512///TR-012791///FT-0628568///LT02056497///M1434///V4531///Propionic acid, 3-mercapto-, methyl ester (8CI)///I09-1123///Q-200382///F0001-0912///InChI=1/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.565171,18216720,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 10231.0185546875), (55.935295104980469, 10746.0908203125), (56.965789794921875, 388486.34375), (65.039360046386719, 34677.72265625), (67.042617797851562, 9848.5732421875), (67.054946899414062, 14262.4765625), (68.050155639648438, 33139.14453125), (69.677078247070312, 8321.646484375), (70.469367980957031, 6804.87353515625), (74.097076416015625, 7677.35009765625), (78.034614562988281, 158649.4375), (79.038665771484375, 7968.115234375), (79.042610168457031, 50001.171875), (80.050071716308594, 40785.9921875), (82.065872192382812, 9464.322265625), (92.050186157226562, 106577.8984375), (93.034111022949219, 11284.251953125), (93.070823669433594, 8319.625), (94.065681457519531, 37198.59375), (95.037117004394531, 54103.4921875), (96.045066833496094, 962219.5), (97.048263549804688, 31379.669921875), (106.02913665771484, 14364.7763671875), (108.04498291015625, 264138.96875), (109.05283355712891, 28747.06640625), (110.06053924560547, 387381.25), (111.03229522705078, 66091.90625), (111.04452514648438, 125059.7890625), (120.0447998046875, 348966.8125), (121.02861785888672, 99810.453125), (121.04788970947266, 16292.88671875), (121.06524658203125, 11829.93359375), (124.03973388671875, 239038.171875), (137.05955505371094, 11221.7236328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DTRIDVOOPAQEEL-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0145640627373,"DTRIDVOOPAQEEL-UHFFFAOYSA-N",25117,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N",{"$nulls":5},"CPD-16589",120.024500496,"4-Mercaptobutyric acid","InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N",0,1,0,25700,"http://pubchem.ncbi.nlm.nih.gov/compound/25700","metacyc","4-Mercaptobutyric acid///13095-73-3///Butanoic acid, 4-mercapto-///GMBA///delta-Mercaptobutyricacid///gamma-Mercaptobutyric acid///4-Mercaptobutanoic acid///CHEMBL1076479///BUTYRIC ACID, 4-MERCAPTO-///EINECS 236-013-5///BRN 0773863///4-Thiobutyric Acid///4-sulfanylbutanoic acid///Butanoic acid,4-mercapto-///SCHEMBL37529///AC1L19K9///CTK4B7004///DTRIDVOOPAQEEL-UHFFFAOYSA-N///13095-66-4 (Parent)///ZINC5112980///7264AF///BDBM50311532///AKOS009075879///4-Mercaptobutyric acid, technical grade///KB191261///LP061312///LS-48095///KB-192997///TX-012058///AM20080221///FT-0671084///4-03-00-00777 (Beilstein Handbook Reference)",null,25117,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N",{"$nulls":5},"CPD-16589",120.024500496,"4-Mercaptobutyric acid","InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N",0,1,0,25700,"http://pubchem.ncbi.nlm.nih.gov/compound/25700","metacyc","4-Mercaptobutyric acid///13095-73-3///Butanoic acid, 4-mercapto-///GMBA///delta-Mercaptobutyricacid///gamma-Mercaptobutyric acid///4-Mercaptobutanoic acid///CHEMBL1076479///BUTYRIC ACID, 4-MERCAPTO-///EINECS 236-013-5///BRN 0773863///4-Thiobutyric Acid///4-sulfanylbutanoic acid///Butanoic acid,4-mercapto-///SCHEMBL37529///AC1L19K9///CTK4B7004///DTRIDVOOPAQEEL-UHFFFAOYSA-N///13095-66-4 (Parent)///ZINC5112980///7264AF///BDBM50311532///AKOS009075879///4-Mercaptobutyric acid, technical grade///KB191261///LP061312///LS-48095///KB-192997///TX-012058///AM20080221///FT-0671084///4-03-00-00777 (Beilstein Handbook Reference)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.565171,18216720,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 10231.0185546875), (55.935295104980469, 10746.0908203125), (56.965789794921875, 388486.34375), (65.039360046386719, 34677.72265625), (67.042617797851562, 9848.5732421875), (67.054946899414062, 14262.4765625), (68.050155639648438, 33139.14453125), (69.677078247070312, 8321.646484375), (70.469367980957031, 6804.87353515625), (74.097076416015625, 7677.35009765625), (78.034614562988281, 158649.4375), (79.038665771484375, 7968.115234375), (79.042610168457031, 50001.171875), (80.050071716308594, 40785.9921875), (82.065872192382812, 9464.322265625), (92.050186157226562, 106577.8984375), (93.034111022949219, 11284.251953125), (93.070823669433594, 8319.625), (94.065681457519531, 37198.59375), (95.037117004394531, 54103.4921875), (96.045066833496094, 962219.5), (97.048263549804688, 31379.669921875), (106.02913665771484, 14364.7763671875), (108.04498291015625, 264138.96875), (109.05283355712891, 28747.06640625), (110.06053924560547, 387381.25), (111.03229522705078, 66091.90625), (111.04452514648438, 125059.7890625), (120.0447998046875, 348966.8125), (121.02861785888672, 99810.453125), (121.04788970947266, 16292.88671875), (121.06524658203125, 11829.93359375), (124.03973388671875, 239038.171875), (137.05955505371094, 11221.7236328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FTWHFXMUJQRNBK-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.73922046009e-05,"d":"3.74E-05"},"FTWHFXMUJQRNBK-UHFFFAOYSA-N",31719,{"$nulls":3},"C5H9NO2","HMDB30409","http://www.hmdb.ca/metabolites/HMDB30409",null,"InChI=1S/C5H9NO2/c1-4(2-3-6)5(7)8/h1-3,6H2,(H,7,8)","FTWHFXMUJQRNBK-UHFFFAOYSA-N",{"$nulls":6},115.063328528,"4-amino-2-methylenebutanoic acid","InChI=1S/C5H9NO2/c1-4(2-3-6)5(7)8/h1-3,6H2,(H,7,8)","FTWHFXMUJQRNBK-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c1-4(2-3-6)5(7)8/h1-3,6H2,(H,7,8)","FTWHFXMUJQRNBK-UHFFFAOYSA-N",0,1,0,5318003,"http://pubchem.ncbi.nlm.nih.gov/compound/5318003","hmdb","4-amino-2-methylenebutanoic acid///4-amino-2-methylidenebutanoic acid///Butanoic acid, 4-amino-2-methylene-///65370-67-4///AC1NSW8O///SCHEMBL22213///2-(2-Aminoethyl)acrylic acid///CTK1J7069///AKOS006342414///OR320539",null,31719,{"$nulls":3},"C5H9NO2","HMDB30409","http://www.hmdb.ca/metabolites/HMDB30409",null,"InChI=1S/C5H9NO2/c1-4(2-3-6)5(7)8/h1-3,6H2,(H,7,8)","FTWHFXMUJQRNBK-UHFFFAOYSA-N",{"$nulls":6},115.063328528,"4-amino-2-methylenebutanoic acid","InChI=1S/C5H9NO2/c1-4(2-3-6)5(7)8/h1-3,6H2,(H,7,8)","FTWHFXMUJQRNBK-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c1-4(2-3-6)5(7)8/h1-3,6H2,(H,7,8)","FTWHFXMUJQRNBK-UHFFFAOYSA-N",0,1,0,5318003,"http://pubchem.ncbi.nlm.nih.gov/compound/5318003","hmdb","4-amino-2-methylenebutanoic acid///4-amino-2-methylidenebutanoic acid///Butanoic acid, 4-amino-2-methylene-///65370-67-4///AC1NSW8O///SCHEMBL22213///2-(2-Aminoethyl)acrylic acid///CTK1J7069///AKOS006342414///OR320539",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.565171,18216720,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 10231.0185546875), (55.935295104980469, 10746.0908203125), (56.965789794921875, 388486.34375), (65.039360046386719, 34677.72265625), (67.042617797851562, 9848.5732421875), (67.054946899414062, 14262.4765625), (68.050155639648438, 33139.14453125), (69.677078247070312, 8321.646484375), (70.469367980957031, 6804.87353515625), (74.097076416015625, 7677.35009765625), (78.034614562988281, 158649.4375), (79.038665771484375, 7968.115234375), (79.042610168457031, 50001.171875), (80.050071716308594, 40785.9921875), (82.065872192382812, 9464.322265625), (92.050186157226562, 106577.8984375), (93.034111022949219, 11284.251953125), (93.070823669433594, 8319.625), (94.065681457519531, 37198.59375), (95.037117004394531, 54103.4921875), (96.045066833496094, 962219.5), (97.048263549804688, 31379.669921875), (106.02913665771484, 14364.7763671875), (108.04498291015625, 264138.96875), (109.05283355712891, 28747.06640625), (110.06053924560547, 387381.25), (111.03229522705078, 66091.90625), (111.04452514648438, 125059.7890625), (120.0447998046875, 348966.8125), (121.02861785888672, 99810.453125), (121.04788970947266, 16292.88671875), (121.06524658203125, 11829.93359375), (124.03973388671875, 239038.171875), (137.05955505371094, 11221.7236328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ONIBWKKTOPOVIA-BYPYZUCNSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.61157175085e-05,"d":"2.61E-05"},"ONIBWKKTOPOVIA-BYPYZUCNSA-N",88580,"CHEBI:17203///CHEBI:32864///CHEBI:32862","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17203///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32864///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32862","An optically active form of prolinate having L-configuration.///An optically active form of prolinium having L-configuration.///Pyrrolidine in which the pro-S hydrogen at position 2 is substituted by a carboxylic acid group. L-Proline is the only one of the twenty DNA-encoded amino acids which has a secondary amino group alpha to the carboxyl group. It is an essential component of collagen and is important for proper functioning of joints and tendons. It also helps maintain and strengthen heart muscles.","C5H9NO2","HMDB00162","http://www.hmdb.ca/metabolites/HMDB00162",null,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1","ONIBWKKTOPOVIA-BYPYZUCNSA-N",null,"C00148","http://www.genome.jp/dbget-bin/www_bget?C00148",null,null,"PRO",115.063328528,"L-proline","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)","ONIBWKKTOPOVIA-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1","ONIBWKKTOPOVIA-BYPYZUCNSA-N",0,1,0,145742,"http://pubchem.ncbi.nlm.nih.gov/compound/145742","chebi///wikidata///metacyc///hmdb","L-proline///147-85-3///L-(-)-Proline///proline///(S)-Pyrrolidine-2-carboxylic acid///(-)-(S)-Proline///(-)-Proline///2-pyrrolidinecarboxylic acid///(S)-2-Pyrrolidinecarboxylic acid///(-)-2-Pyrrolidinecarboxylic acid///Prolinum///(S)-Proline///Proline, L-///(2S)-pyrrolidine-2-carboxylic acid///L-Pyrrolidine-2-carboxylic acid///prolina///L-alpha-Pyrrolidinecarboxylic acid///(S)-2-Carboxypyrrolidine///L-Prolin///Prolinum [Latin]///Prolina [Spanish]///(L)-PROLINE///Proline (VAN)///H-Pro-OH///Proline [USAN:INN]///(S)-(-)-Proline///2-Pyrrolidinecarboxylic acid, (S)-///FEMA Number 3319///PRO (IUPAC abbreviation)///FEMA No. 3319///CB 1707///HSDB 1210///UNII-9DLQ4CIU6V///Carboxypyrrolidine///AI3-26710///CHEMBL54922///Proline (USP)///L-Proline-15N///AmbotzHAA1126///CHEBI:17203///2-Pyrrolidinecarboxylate///EINECS 205-702-2///NSC 46703///bmse000047///L-(2,3-3H)Proline///(S)-2-Pyrralidinecarboxylate///(S)-2-Pyrrolidinecarboxylate///(-)-2-Pyrrolidinecarboxylate///P5607_SIGMA///P8865_SIGMA",null,88580,"CHEBI:17203///CHEBI:32864///CHEBI:32862","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17203///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32864///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32862","An optically active form of prolinate having L-configuration.///An optically active form of prolinium having L-configuration.///Pyrrolidine in which the pro-S hydrogen at position 2 is substituted by a carboxylic acid group. L-Proline is the only one of the twenty DNA-encoded amino acids which has a secondary amino group alpha to the carboxyl group. It is an essential component of collagen and is important for proper functioning of joints and tendons. It also helps maintain and strengthen heart muscles.","C5H9NO2","HMDB00162","http://www.hmdb.ca/metabolites/HMDB00162",null,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1","ONIBWKKTOPOVIA-BYPYZUCNSA-N",null,"C00148","http://www.genome.jp/dbget-bin/www_bget?C00148",null,null,"PRO",115.063328528,"L-proline","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)","ONIBWKKTOPOVIA-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1","ONIBWKKTOPOVIA-BYPYZUCNSA-N",0,1,0,145742,"http://pubchem.ncbi.nlm.nih.gov/compound/145742","chebi///wikidata///metacyc///hmdb","L-proline///147-85-3///L-(-)-Proline///proline///(S)-Pyrrolidine-2-carboxylic acid///(-)-(S)-Proline///(-)-Proline///2-pyrrolidinecarboxylic acid///(S)-2-Pyrrolidinecarboxylic acid///(-)-2-Pyrrolidinecarboxylic acid///Prolinum///(S)-Proline///Proline, L-///(2S)-pyrrolidine-2-carboxylic acid///L-Pyrrolidine-2-carboxylic acid///prolina///L-alpha-Pyrrolidinecarboxylic acid///(S)-2-Carboxypyrrolidine///L-Prolin///Prolinum [Latin]///Prolina [Spanish]///(L)-PROLINE///Proline (VAN)///H-Pro-OH///Proline [USAN:INN]///(S)-(-)-Proline///2-Pyrrolidinecarboxylic acid, (S)-///FEMA Number 3319///PRO (IUPAC abbreviation)///FEMA No. 3319///CB 1707///HSDB 1210///UNII-9DLQ4CIU6V///Carboxypyrrolidine///AI3-26710///CHEMBL54922///Proline (USP)///L-Proline-15N///AmbotzHAA1126///CHEBI:17203///2-Pyrrolidinecarboxylate///EINECS 205-702-2///NSC 46703///bmse000047///L-(2,3-3H)Proline///(S)-2-Pyrralidinecarboxylate///(S)-2-Pyrrolidinecarboxylate///(-)-2-Pyrrolidinecarboxylate///P5607_SIGMA///P8865_SIGMA",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.565171,18216720,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 10231.0185546875), (55.935295104980469, 10746.0908203125), (56.965789794921875, 388486.34375), (65.039360046386719, 34677.72265625), (67.042617797851562, 9848.5732421875), (67.054946899414062, 14262.4765625), (68.050155639648438, 33139.14453125), (69.677078247070312, 8321.646484375), (70.469367980957031, 6804.87353515625), (74.097076416015625, 7677.35009765625), (78.034614562988281, 158649.4375), (79.038665771484375, 7968.115234375), (79.042610168457031, 50001.171875), (80.050071716308594, 40785.9921875), (82.065872192382812, 9464.322265625), (92.050186157226562, 106577.8984375), (93.034111022949219, 11284.251953125), (93.070823669433594, 8319.625), (94.065681457519531, 37198.59375), (95.037117004394531, 54103.4921875), (96.045066833496094, 962219.5), (97.048263549804688, 31379.669921875), (106.02913665771484, 14364.7763671875), (108.04498291015625, 264138.96875), (109.05283355712891, 28747.06640625), (110.06053924560547, 387381.25), (111.03229522705078, 66091.90625), (111.04452514648438, 125059.7890625), (120.0447998046875, 348966.8125), (121.02861785888672, 99810.453125), (121.04788970947266, 16292.88671875), (121.06524658203125, 11829.93359375), (124.03973388671875, 239038.171875), (137.05955505371094, 11221.7236328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ONIBWKKTOPOVIA-SCSAIBSYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.61157175085e-05,"d":"2.61E-05"},"ONIBWKKTOPOVIA-SCSAIBSYSA-N",88587,"CHEBI:16313///CHEBI:32867///CHEBI:57726///CHEBI:60039///CHEBI:32868","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16313///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32867///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57726///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60039///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32868","The D-enantiomer of proline.///The zwitterion formed from L-proline by proton transfer from the carboxy group to the ring nitrogen. It is the predominant species at physiological pH.///An optically active form of prolinium having D-configuration.///An optically active form of prolinate having D-configuration.///A D-alpha-amino acid zwitterion that is D-proline in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3.","C5H9NO2","HMDB03411","http://www.hmdb.ca/metabolites/HMDB03411",null,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1","ONIBWKKTOPOVIA-SCSAIBSYSA-N",null,"C00763","http://www.genome.jp/dbget-bin/www_bget?C00763",null,null,"D-PROLINE",115.063328528,"D-proline","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)","ONIBWKKTOPOVIA-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1","ONIBWKKTOPOVIA-SCSAIBSYSA-N",0,1,0,8988,"http://pubchem.ncbi.nlm.nih.gov/compound/8988","chebi///wikidata///metacyc///hmdb","D-proline///344-25-2///(R)-pyrrolidine-2-carboxylic acid///(2R)-pyrrolidine-2-carboxylic acid///H-D-Pro-OH///D-(+)-Proline///D-Pro///proline///R-Proline///D-Prolin///d(+)-proline///d-2-pyrrolidinecarboxylic acid///R)-2-Carboxypyrrolidine///(R)-PROLINE///(2R)-2-Carboxypyrrolidine///(R)-pyrrolidine-2-carboxylate///CHEBI:16313///(R)-2-CARBOXYPYRROLIDINE///MFCD00064317///SBB006712///D-Pyrrolidine-2-carboxylic acid///(2R)-pyrrolidine-2-carboxylate///(D)-proline///7005-20-1///H-Pros-OH///PubChem10979///AC1Q5QVZ///D-PRO-OH///AC1L1S2V///AC1Q71DR///NCIStruc1_001918///NCIStruc2_000132///SCHEMBL65555///KSC491O5P///(+)-(R)-PROLINE///(R)-(+)-PROLINE///CHEMBL80257///858919_ALDRICH///GTPL4676///Jsp006244///81705_FLUKA///CTK3J1757///HMDB03411///ONIBWKKTOPOVIA-SCSAIBSYSA-N///ZINC895071///pyrrolidine-2-(R)-carboxylic acid///ACT05623///NCI97923///EINECS 206-452-7///ANW-27871",null,88587,"CHEBI:16313///CHEBI:32867///CHEBI:57726///CHEBI:60039///CHEBI:32868","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16313///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32867///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57726///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60039///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32868","The D-enantiomer of proline.///The zwitterion formed from L-proline by proton transfer from the carboxy group to the ring nitrogen. It is the predominant species at physiological pH.///An optically active form of prolinium having D-configuration.///An optically active form of prolinate having D-configuration.///A D-alpha-amino acid zwitterion that is D-proline in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3.","C5H9NO2","HMDB03411","http://www.hmdb.ca/metabolites/HMDB03411",null,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1","ONIBWKKTOPOVIA-SCSAIBSYSA-N",null,"C00763","http://www.genome.jp/dbget-bin/www_bget?C00763",null,null,"D-PROLINE",115.063328528,"D-proline","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)","ONIBWKKTOPOVIA-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1","ONIBWKKTOPOVIA-SCSAIBSYSA-N",0,1,0,8988,"http://pubchem.ncbi.nlm.nih.gov/compound/8988","chebi///wikidata///metacyc///hmdb","D-proline///344-25-2///(R)-pyrrolidine-2-carboxylic acid///(2R)-pyrrolidine-2-carboxylic acid///H-D-Pro-OH///D-(+)-Proline///D-Pro///proline///R-Proline///D-Prolin///d(+)-proline///d-2-pyrrolidinecarboxylic acid///R)-2-Carboxypyrrolidine///(R)-PROLINE///(2R)-2-Carboxypyrrolidine///(R)-pyrrolidine-2-carboxylate///CHEBI:16313///(R)-2-CARBOXYPYRROLIDINE///MFCD00064317///SBB006712///D-Pyrrolidine-2-carboxylic acid///(2R)-pyrrolidine-2-carboxylate///(D)-proline///7005-20-1///H-Pros-OH///PubChem10979///AC1Q5QVZ///D-PRO-OH///AC1L1S2V///AC1Q71DR///NCIStruc1_001918///NCIStruc2_000132///SCHEMBL65555///KSC491O5P///(+)-(R)-PROLINE///(R)-(+)-PROLINE///CHEMBL80257///858919_ALDRICH///GTPL4676///Jsp006244///81705_FLUKA///CTK3J1757///HMDB03411///ONIBWKKTOPOVIA-SCSAIBSYSA-N///ZINC895071///pyrrolidine-2-(R)-carboxylic acid///ACT05623///NCI97923///EINECS 206-452-7///ANW-27871",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.565171,18216720,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 10231.0185546875), (55.935295104980469, 10746.0908203125), (56.965789794921875, 388486.34375), (65.039360046386719, 34677.72265625), (67.042617797851562, 9848.5732421875), (67.054946899414062, 14262.4765625), (68.050155639648438, 33139.14453125), (69.677078247070312, 8321.646484375), (70.469367980957031, 6804.87353515625), (74.097076416015625, 7677.35009765625), (78.034614562988281, 158649.4375), (79.038665771484375, 7968.115234375), (79.042610168457031, 50001.171875), (80.050071716308594, 40785.9921875), (82.065872192382812, 9464.322265625), (92.050186157226562, 106577.8984375), (93.034111022949219, 11284.251953125), (93.070823669433594, 8319.625), (94.065681457519531, 37198.59375), (95.037117004394531, 54103.4921875), (96.045066833496094, 962219.5), (97.048263549804688, 31379.669921875), (106.02913665771484, 14364.7763671875), (108.04498291015625, 264138.96875), (109.05283355712891, 28747.06640625), (110.06053924560547, 387381.25), (111.03229522705078, 66091.90625), (111.04452514648438, 125059.7890625), (120.0447998046875, 348966.8125), (121.02861785888672, 99810.453125), (121.04788970947266, 16292.88671875), (121.06524658203125, 11829.93359375), (124.03973388671875, 239038.171875), (137.05955505371094, 11221.7236328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UGVVZFVORJSZDD-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.52981986816e-05,"d":"2.53E-05"},"UGVVZFVORJSZDD-UHFFFAOYSA-N",167138,null,null,"No description","C5H9NO2",{"$nulls":3},"InChI=1S/C5H9NO2/c7-3-4-1-5(8)2-6-4/h3-6,8H,1-2H2","UGVVZFVORJSZDD-UHFFFAOYSA-N",{"$nulls":6},115.063328528,"Untitled","InChI=1S/C5H9NO2/c7-3-4-1-5(8)2-6-4/h3-6,8H,1-2H2","UGVVZFVORJSZDD-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c7-3-4-1-5(8)2-6-4/h3-6,8H,1-2H2","UGVVZFVORJSZDD-UHFFFAOYSA-N",0,0,0,{"$nulls":5},167138,null,null,"No description","C5H9NO2",{"$nulls":3},"InChI=1S/C5H9NO2/c7-3-4-1-5(8)2-6-4/h3-6,8H,1-2H2","UGVVZFVORJSZDD-UHFFFAOYSA-N",{"$nulls":6},115.063328528,"Untitled","InChI=1S/C5H9NO2/c7-3-4-1-5(8)2-6-4/h3-6,8H,1-2H2","UGVVZFVORJSZDD-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c7-3-4-1-5(8)2-6-4/h3-6,8H,1-2H2","UGVVZFVORJSZDD-UHFFFAOYSA-N",0,0,0,{"$nulls":5},704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.565171,18216720,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039512634277344, 10231.0185546875), (55.935295104980469, 10746.0908203125), (56.965789794921875, 388486.34375), (65.039360046386719, 34677.72265625), (67.042617797851562, 9848.5732421875), (67.054946899414062, 14262.4765625), (68.050155639648438, 33139.14453125), (69.677078247070312, 8321.646484375), (70.469367980957031, 6804.87353515625), (74.097076416015625, 7677.35009765625), (78.034614562988281, 158649.4375), (79.038665771484375, 7968.115234375), (79.042610168457031, 50001.171875), (80.050071716308594, 40785.9921875), (82.065872192382812, 9464.322265625), (92.050186157226562, 106577.8984375), (93.034111022949219, 11284.251953125), (93.070823669433594, 8319.625), (94.065681457519531, 37198.59375), (95.037117004394531, 54103.4921875), (96.045066833496094, 962219.5), (97.048263549804688, 31379.669921875), (106.02913665771484, 14364.7763671875), (108.04498291015625, 264138.96875), (109.05283355712891, 28747.06640625), (110.06053924560547, 387381.25), (111.03229522705078, 66091.90625), (111.04452514648438, 125059.7890625), (120.0447998046875, 348966.8125), (121.02861785888672, 99810.453125), (121.04788970947266, 16292.88671875), (121.06524658203125, 11829.93359375), (124.03973388671875, 239038.171875), (137.05955505371094, 11221.7236328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VULIHENHKGDFAB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.19930759507e-05,"d":"8.20E-05"},"VULIHENHKGDFAB-UHFFFAOYSA-N",130838,{"$nulls":3},"C5H9NO2","HMDB34208","http://www.hmdb.ca/metabolites/HMDB34208",null,"InChI=1S/C5H9NO2/c1-8-5-3-2-4(7)6-5/h5H,2-3H2,1H3,(H,6,7)","VULIHENHKGDFAB-UHFFFAOYSA-N",{"$nulls":6},115.063328528,"Pterolactam","InChI=1S/C5H9NO2/c1-8-5-3-2-4(7)6-5/h5H,2-3H2,1H3,(H,6,7)","VULIHENHKGDFAB-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c1-8-5-3-2-4(7)6-5/h5H,2-3H2,1H3,(H,6,7)","VULIHENHKGDFAB-UHFFFAOYSA-N",0,1,0,181561,"http://pubchem.ncbi.nlm.nih.gov/compound/181561","hmdb","Pterolactam///5-Methoxypyrrolidin-2-one///5-Methoxy-2-pyrrolidinone///38072-88-7///63853-74-7///VULIHENHKGDFAB-UHFFFAOYSA-N///5-Methoxy-2-pyrrolidone///5-Methoxy-2-oxopyrrolidine///5-methoxy pyrrolidin-2-one///5-methoxy-2-oxo pyrrolidine///5-Methoxy-2-pyrrolidinone #///SCHEMBL441623///AC1L499H///CTK8F6896///2-PYRROLIDINONE  5-METHOXY-///AKOS006272183///FG-0405///MCULE-9661875090///AK289368///HE028264///HE228596///HE339762///FT-0620561///W1034",null,130838,{"$nulls":3},"C5H9NO2","HMDB34208","http://www.hmdb.ca/metabolites/HMDB34208",null,"InChI=1S/C5H9NO2/c1-8-5-3-2-4(7)6-5/h5H,2-3H2,1H3,(H,6,7)","VULIHENHKGDFAB-UHFFFAOYSA-N",{"$nulls":6},115.063328528,"Pterolactam","InChI=1S/C5H9NO2/c1-8-5-3-2-4(7)6-5/h5H,2-3H2,1H3,(H,6,7)","VULIHENHKGDFAB-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c1-8-5-3-2-4(7)6-5/h5H,2-3H2,1H3,(H,6,7)","VULIHENHKGDFAB-UHFFFAOYSA-N",0,1,0,181561,"http://pubchem.ncbi.nlm.nih.gov/compound/181561","hmdb","Pterolactam///5-Methoxypyrrolidin-2-one///5-Methoxy-2-pyrrolidinone///38072-88-7///63853-74-7///VULIHENHKGDFAB-UHFFFAOYSA-N///5-Methoxy-2-pyrrolidone///5-Methoxy-2-oxopyrrolidine///5-methoxy pyrrolidin-2-one///5-methoxy-2-oxo pyrrolidine///5-Methoxy-2-pyrrolidinone #///SCHEMBL441623///AC1L499H///CTK8F6896///2-PYRROLIDINONE  5-METHOXY-///AKOS006272183///FG-0405///MCULE-9661875090///AK289368///HE028264///HE228596///HE339762///FT-0620561///W1034",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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[138,3.4242525,7157383,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055198669433594, 12845.7607421875), (55.365962982177734, 5319.5205078125), (55.38037109375, 5045.861328125), (56.943290710449219, 8703.447265625), (56.965808868408203, 317178.96875), (65.039512634277344, 38447.12890625), (65.240264892578125, 5125.2822265625), (66.534194946289062, 5512.9482421875), (67.042709350585938, 71469.796875), (67.055191040039062, 9133.779296875), (67.714767456054688, 6409.9560546875), (68.026542663574219, 6586.77099609375), (68.390342712402344, 5118.228515625), (68.998016357421875, 7353.31982421875), (71.38409423828125, 5852.44677734375), (74.669258117675781, 5513.0693359375), (78.03460693359375, 29741.83203125), (79.054801940917969, 8007.27197265625), (80.050361633300781, 32159.4609375), (81.070716857910156, 9036.1953125), (82.065956115722656, 69312.0546875), (83.049568176269531, 6473.8212890625), (88.5279541015625, 5250.87060546875), (91.055244445800781, 11792.2978515625), (92.050102233886719, 7447.07080078125), (92.68927001953125, 5755.42529296875), (93.0343017578125, 7482.1435546875), (94.041954040527344, 73691.3046875), (95.037254333496094, 397451.59375), (95.050102233886719, 8673.408203125), (96.021392822265625, 13922.8564453125), (96.045242309570312, 12622.384765625), (104.77851867675781, 6819.17333984375), (110.06056976318359, 2454547.25), (111.04457855224609, 417889.0), (111.06389617919922, 69091.0), (111.42147827148438, 5871.46142578125), (120.04474639892578, 33679.765625), (121.0289306640625, 80050.4375), (122.03661346435547, 124033.046875), (123.03994750976562, 30823.572265625), (124.03955841064453, 9467.6982421875), (137.05992126464844, 248825.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YNBADRVTZLEFNH-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0154789093453,"YNBADRVTZLEFNH-UHFFFAOYSA-N",148703,{"$nulls":3},"C7H7NO2","HMDB29806","http://www.hmdb.ca/metabolites/HMDB29806",null,"InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"METHYL NICOTINATE","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",0,1,0,7151,"http://pubchem.ncbi.nlm.nih.gov/compound/7151","hmdb","METHYL NICOTINATE///93-60-7///Nikomet///Nicotinic acid methyl ester///Methylnicotinate///Nicometh///Methyl 3-pyridinecarboxylate///methyl pyridine-3-carboxylate///3-Pyridinecarboxylic acid, methyl ester///Methyl-nicotinate///Nicotinic acid, methyl ester///3-(Carbomethoxy)pyridine///m-(Methoxycarbonyl)pyridine///3-(Methoxycarbonyl)pyridine///3-Picolinic acid methyl ester///UNII-7B1AVU9DJN///NSC 13126///FEMA No. 3709///YNBADRVTZLEFNH-UHFFFAOYSA-N///EINECS 202-261-8///MFCD00006388///3-Carbomethoxypyridine///BRN 0113951///NCGC00159479-02///AI3-19241///WLN: T6NJ CVO1///DSSTox_CID_24471///DSSTox_RID_80253///DSSTox_GSID_44471///CAS-93-60-7///123574-61-8///Heat spray///3PyrCOOMe///Heat spray (TN)///Nicotinic acid methyl///ACMC-20aioj///PubChem11724///AC1Q5ZBZ///7B1AVU9DJN///Methyl nicotinate (USAN)///AC1L1O4J///SCHEMBL24566///M59203_ALDRICH///KSC274Q6R///W370908_ALDRICH///CHEMBL379845///ZINC1706///3-Picolinic acid  methyl ester///72420_FLUKA///BB_SC-6260",null,148703,{"$nulls":3},"C7H7NO2","HMDB29806","http://www.hmdb.ca/metabolites/HMDB29806",null,"InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"METHYL NICOTINATE","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",0,1,0,7151,"http://pubchem.ncbi.nlm.nih.gov/compound/7151","hmdb","METHYL NICOTINATE///93-60-7///Nikomet///Nicotinic acid methyl ester///Methylnicotinate///Nicometh///Methyl 3-pyridinecarboxylate///methyl pyridine-3-carboxylate///3-Pyridinecarboxylic acid, methyl ester///Methyl-nicotinate///Nicotinic acid, methyl ester///3-(Carbomethoxy)pyridine///m-(Methoxycarbonyl)pyridine///3-(Methoxycarbonyl)pyridine///3-Picolinic acid methyl ester///UNII-7B1AVU9DJN///NSC 13126///FEMA No. 3709///YNBADRVTZLEFNH-UHFFFAOYSA-N///EINECS 202-261-8///MFCD00006388///3-Carbomethoxypyridine///BRN 0113951///NCGC00159479-02///AI3-19241///WLN: T6NJ CVO1///DSSTox_CID_24471///DSSTox_RID_80253///DSSTox_GSID_44471///CAS-93-60-7///123574-61-8///Heat spray///3PyrCOOMe///Heat spray (TN)///Nicotinic acid methyl///ACMC-20aioj///PubChem11724///AC1Q5ZBZ///7B1AVU9DJN///Methyl nicotinate (USAN)///AC1L1O4J///SCHEMBL24566///M59203_ALDRICH///KSC274Q6R///W370908_ALDRICH///CHEMBL379845///ZINC1706///3-Picolinic acid  methyl ester///72420_FLUKA///BB_SC-6260",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.4242525,7157383,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055198669433594, 12845.7607421875), (55.365962982177734, 5319.5205078125), (55.38037109375, 5045.861328125), (56.943290710449219, 8703.447265625), (56.965808868408203, 317178.96875), (65.039512634277344, 38447.12890625), (65.240264892578125, 5125.2822265625), (66.534194946289062, 5512.9482421875), (67.042709350585938, 71469.796875), (67.055191040039062, 9133.779296875), (67.714767456054688, 6409.9560546875), (68.026542663574219, 6586.77099609375), (68.390342712402344, 5118.228515625), (68.998016357421875, 7353.31982421875), (71.38409423828125, 5852.44677734375), (74.669258117675781, 5513.0693359375), (78.03460693359375, 29741.83203125), (79.054801940917969, 8007.27197265625), (80.050361633300781, 32159.4609375), (81.070716857910156, 9036.1953125), (82.065956115722656, 69312.0546875), (83.049568176269531, 6473.8212890625), (88.5279541015625, 5250.87060546875), (91.055244445800781, 11792.2978515625), (92.050102233886719, 7447.07080078125), (92.68927001953125, 5755.42529296875), (93.0343017578125, 7482.1435546875), (94.041954040527344, 73691.3046875), (95.037254333496094, 397451.59375), (95.050102233886719, 8673.408203125), (96.021392822265625, 13922.8564453125), (96.045242309570312, 12622.384765625), (104.77851867675781, 6819.17333984375), (110.06056976318359, 2454547.25), (111.04457855224609, 417889.0), (111.06389617919922, 69091.0), (111.42147827148438, 5871.46142578125), (120.04474639892578, 33679.765625), (121.0289306640625, 80050.4375), (122.03661346435547, 124033.046875), (123.03994750976562, 30823.572265625), (124.03955841064453, 9467.6982421875), (137.05992126464844, 248825.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RWZYAGGXGHYGMB-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0150070169924,"RWZYAGGXGHYGMB-UHFFFAOYSA-N",110602,"CHEBI:30754///CHEBI:16567","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30754///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16567","An aminobenzoic acid that is benzoic acid having a single amino substituent located at position 2. It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system.///An aminobenzoate that is the conjugate base of anthranilic acid, obtained by deprotonation of the carboxy group.","C7H7NO2","HMDB01123","http://www.hmdb.ca/metabolites/HMDB01123",null,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",null,"C00108","http://www.genome.jp/dbget-bin/www_bget?C00108",null,null,"ANTHRANILATE",137.047678464,"anthranilic acid","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",0,1,0,227,"http://pubchem.ncbi.nlm.nih.gov/compound/227","chebi///msmls///wikidata///metacyc///hmdb","anthranilic acid///2-aminobenzoic acid///o-aminobenzoic acid///118-92-3///anthranilate///o-Anthranilic acid///o-Carboxyaniline///2-Carboxyaniline///vitamin L1///Benzoic acid, 2-amino-///1-Amino-2-carboxybenzene///Carboxyaniline///2-amino-Benzoic acid///Vitamin L///Kyselina anthranilova///Kyselina o-aminobenzoova///Benzoic acid, o-amino-///NCI-C01730///Anthranate///Caswell No. 033G///Anthranic acid///o-Anthranilate///o-amino-Benzoate///2-amino-Benzoate///6-AMINOBENZOIC ACID///amino benzoic acid///anthranilic acid gr///Kyselina anthranilova [Czech]///2-Aminophenylacetate///o-Aminobenzoate///o-amino-Benzoic acid///2-amino benzoic acid///Benzoic acid, amino-///Kyselina o-aminobenzoova [Czech]///NSC 144///H-2-Abz-OH///CCRIS 49///BRN 0471803///UNII-0YS975XI6W///AI3-02408///CHEBI:30754///HSDB 1321///RWZYAGGXGHYGMB-UHFFFAOYSA-N///EINECS 204-287-5///SBB007560///NCGC00091175-01///DSSTox_CID_94///Cupric anthranilate///NSC 3937///DSSTox_RID_75363",null,110602,"CHEBI:30754///CHEBI:16567","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30754///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16567","An aminobenzoic acid that is benzoic acid having a single amino substituent located at position 2. It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system.///An aminobenzoate that is the conjugate base of anthranilic acid, obtained by deprotonation of the carboxy group.","C7H7NO2","HMDB01123","http://www.hmdb.ca/metabolites/HMDB01123",null,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",null,"C00108","http://www.genome.jp/dbget-bin/www_bget?C00108",null,null,"ANTHRANILATE",137.047678464,"anthranilic acid","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",0,1,0,227,"http://pubchem.ncbi.nlm.nih.gov/compound/227","chebi///msmls///wikidata///metacyc///hmdb","anthranilic acid///2-aminobenzoic acid///o-aminobenzoic acid///118-92-3///anthranilate///o-Anthranilic acid///o-Carboxyaniline///2-Carboxyaniline///vitamin L1///Benzoic acid, 2-amino-///1-Amino-2-carboxybenzene///Carboxyaniline///2-amino-Benzoic acid///Vitamin L///Kyselina anthranilova///Kyselina o-aminobenzoova///Benzoic acid, o-amino-///NCI-C01730///Anthranate///Caswell No. 033G///Anthranic acid///o-Anthranilate///o-amino-Benzoate///2-amino-Benzoate///6-AMINOBENZOIC ACID///amino benzoic acid///anthranilic acid gr///Kyselina anthranilova [Czech]///2-Aminophenylacetate///o-Aminobenzoate///o-amino-Benzoic acid///2-amino benzoic acid///Benzoic acid, amino-///Kyselina o-aminobenzoova [Czech]///NSC 144///H-2-Abz-OH///CCRIS 49///BRN 0471803///UNII-0YS975XI6W///AI3-02408///CHEBI:30754///HSDB 1321///RWZYAGGXGHYGMB-UHFFFAOYSA-N///EINECS 204-287-5///SBB007560///NCGC00091175-01///DSSTox_CID_94///Cupric anthranilate///NSC 3937///DSSTox_RID_75363",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.4242525,7157383,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055198669433594, 12845.7607421875), (55.365962982177734, 5319.5205078125), (55.38037109375, 5045.861328125), (56.943290710449219, 8703.447265625), (56.965808868408203, 317178.96875), (65.039512634277344, 38447.12890625), (65.240264892578125, 5125.2822265625), (66.534194946289062, 5512.9482421875), (67.042709350585938, 71469.796875), (67.055191040039062, 9133.779296875), (67.714767456054688, 6409.9560546875), (68.026542663574219, 6586.77099609375), (68.390342712402344, 5118.228515625), (68.998016357421875, 7353.31982421875), (71.38409423828125, 5852.44677734375), (74.669258117675781, 5513.0693359375), (78.03460693359375, 29741.83203125), (79.054801940917969, 8007.27197265625), (80.050361633300781, 32159.4609375), (81.070716857910156, 9036.1953125), (82.065956115722656, 69312.0546875), (83.049568176269531, 6473.8212890625), (88.5279541015625, 5250.87060546875), (91.055244445800781, 11792.2978515625), (92.050102233886719, 7447.07080078125), (92.68927001953125, 5755.42529296875), (93.0343017578125, 7482.1435546875), (94.041954040527344, 73691.3046875), (95.037254333496094, 397451.59375), (95.050102233886719, 8673.408203125), (96.021392822265625, 13922.8564453125), (96.045242309570312, 12622.384765625), (104.77851867675781, 6819.17333984375), (110.06056976318359, 2454547.25), (111.04457855224609, 417889.0), (111.06389617919922, 69091.0), (111.42147827148438, 5871.46142578125), (120.04474639892578, 33679.765625), (121.0289306640625, 80050.4375), (122.03661346435547, 124033.046875), (123.03994750976562, 30823.572265625), (124.03955841064453, 9467.6982421875), (137.05992126464844, 248825.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RZOKQIPOABEQAM-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0114532823101,"RZOKQIPOABEQAM-UHFFFAOYSA-N",111356,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",{"$nulls":5},"CPD-9030",137.047678464,"6-Methylnicotinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",0,1,0,137860,"http://pubchem.ncbi.nlm.nih.gov/compound/137860","metacyc","6-Methylnicotinic acid///3222-47-7///6-Methylpyridine-3-carboxylic acid///6-methyl nicotinic acid///2-Methylpyridine-5-carboxylic acid///RZOKQIPOABEQAM-UHFFFAOYSA-N///2-Methyl-5-pyridinecarboxylic acid///2-Methyl-5-pyridine carboxylic acid///MFCD00006341///SBB006666///3-pyridinecarboxylic acid, 6-methyl-///6-Methylnicotinicacid///PubChem1218///6-methyl nicotinicacid///6-methylnicotinoic acid///ACMC-209hrw///6-methyl-nicotinic acid///AC1L3BJ1///KSC223I4N///SCHEMBL181465///284750_ALDRICH///AC1Q2P25///AC1Q2P26///Jsp005965///CTK1C3446///ZINC391224///5-CARBOXY-2-METHYLPYRIDINE///6-methyl-3-pyridinecarboxylic acid///ACT02455///STR05891///6- methylpyridine-3-carboxylic acid///ANW-27306///BBL001602///CM-204///FC0307///NSC527351///RW1137///STL110021///AKOS000265507///AB00723///AC-2544///CS20324///LS20541///MCULE-5464563726///NSC-527351///PS-3681///RP01107///AJ-21070///AK-29149///AM803692",null,111356,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",{"$nulls":5},"CPD-9030",137.047678464,"6-Methylnicotinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",0,1,0,137860,"http://pubchem.ncbi.nlm.nih.gov/compound/137860","metacyc","6-Methylnicotinic acid///3222-47-7///6-Methylpyridine-3-carboxylic acid///6-methyl nicotinic acid///2-Methylpyridine-5-carboxylic acid///RZOKQIPOABEQAM-UHFFFAOYSA-N///2-Methyl-5-pyridinecarboxylic acid///2-Methyl-5-pyridine carboxylic acid///MFCD00006341///SBB006666///3-pyridinecarboxylic acid, 6-methyl-///6-Methylnicotinicacid///PubChem1218///6-methyl nicotinicacid///6-methylnicotinoic acid///ACMC-209hrw///6-methyl-nicotinic acid///AC1L3BJ1///KSC223I4N///SCHEMBL181465///284750_ALDRICH///AC1Q2P25///AC1Q2P26///Jsp005965///CTK1C3446///ZINC391224///5-CARBOXY-2-METHYLPYRIDINE///6-methyl-3-pyridinecarboxylic acid///ACT02455///STR05891///6- methylpyridine-3-carboxylic acid///ANW-27306///BBL001602///CM-204///FC0307///NSC527351///RW1137///STL110021///AKOS000265507///AB00723///AC-2544///CS20324///LS20541///MCULE-5464563726///NSC-527351///PS-3681///RP01107///AJ-21070///AK-29149///AM803692",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.4242525,7157383,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055198669433594, 12845.7607421875), (55.365962982177734, 5319.5205078125), (55.38037109375, 5045.861328125), (56.943290710449219, 8703.447265625), (56.965808868408203, 317178.96875), (65.039512634277344, 38447.12890625), (65.240264892578125, 5125.2822265625), (66.534194946289062, 5512.9482421875), (67.042709350585938, 71469.796875), (67.055191040039062, 9133.779296875), (67.714767456054688, 6409.9560546875), (68.026542663574219, 6586.77099609375), (68.390342712402344, 5118.228515625), (68.998016357421875, 7353.31982421875), (71.38409423828125, 5852.44677734375), (74.669258117675781, 5513.0693359375), (78.03460693359375, 29741.83203125), (79.054801940917969, 8007.27197265625), (80.050361633300781, 32159.4609375), (81.070716857910156, 9036.1953125), (82.065956115722656, 69312.0546875), (83.049568176269531, 6473.8212890625), (88.5279541015625, 5250.87060546875), (91.055244445800781, 11792.2978515625), (92.050102233886719, 7447.07080078125), (92.68927001953125, 5755.42529296875), (93.0343017578125, 7482.1435546875), (94.041954040527344, 73691.3046875), (95.037254333496094, 397451.59375), (95.050102233886719, 8673.408203125), (96.021392822265625, 13922.8564453125), (96.045242309570312, 12622.384765625), (104.77851867675781, 6819.17333984375), (110.06056976318359, 2454547.25), (111.04457855224609, 417889.0), (111.06389617919922, 69091.0), (111.42147827148438, 5871.46142578125), (120.04474639892578, 33679.765625), (121.0289306640625, 80050.4375), (122.03661346435547, 124033.046875), (123.03994750976562, 30823.572265625), (124.03955841064453, 9467.6982421875), (137.05992126464844, 248825.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PLAZTCDQAHEYBI-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0221619908291,"PLAZTCDQAHEYBI-UHFFFAOYSA-N",94455,"CHEBI:33098","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33098","A mononitrotoluene that is toluene carrying a nitro substituent at position 2.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",null,"C19597","http://www.genome.jp/dbget-bin/www_bget?C19597",null,null,"2-NITROTOLUENE",137.047678464,"2-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",0,1,0,6944,"http://pubchem.ncbi.nlm.nih.gov/compound/6944","chebi///wikidata///metacyc","2-Nitrotoluene///1-Methyl-2-nitrobenzene///O-NITROTOLUENE///88-72-2///o-Nitrotoluol///o-Methylnitrobenzene///Benzene, 1-methyl-2-nitro-///Toluene, o-nitro-///2-Methyl-1-nitrobenzene///2-Nitrotoluol///2-Methylnitrobenzene///Mononitrotoluene///1-methyl-2-nitro-benzene///Nitrotoluene, o-///NITROTOLUENE///Nitrotoluene, o-isomer///alpha-Methylnitrobenzene///NSC 9577///ONT///MLS001055384///CCRIS 1224///CHEBI:33098///HSDB 2189///PLAZTCDQAHEYBI-UHFFFAOYSA-N///EINECS 201-853-3///o-NT///SMR000677946///AI3-16311///DSSTox_CID_5791///DSSTox_RID_77923///DSSTox_GSID_25791///CAS-88-72-2///1321-12-6///57158-05-1///2-nitro toluene///Methylnitrobenzene///o-nitrophenylmethane///o-methyl nitrobenzene///2-methyl-nitrobenzene///o-NITRO TOLUENE///o-Nitrotoluene, liquid///ACMC-1BKHO///TOLUENE,2-NITRO///AC1L1NND///AC1Q5AUO///UNII-6Q9N88YIAY///cid_6944///WLN: WNR B1///6Q9N88YIAY///SCHEMBL26788",null,94455,"CHEBI:33098","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33098","A mononitrotoluene that is toluene carrying a nitro substituent at position 2.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",null,"C19597","http://www.genome.jp/dbget-bin/www_bget?C19597",null,null,"2-NITROTOLUENE",137.047678464,"2-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",0,1,0,6944,"http://pubchem.ncbi.nlm.nih.gov/compound/6944","chebi///wikidata///metacyc","2-Nitrotoluene///1-Methyl-2-nitrobenzene///O-NITROTOLUENE///88-72-2///o-Nitrotoluol///o-Methylnitrobenzene///Benzene, 1-methyl-2-nitro-///Toluene, o-nitro-///2-Methyl-1-nitrobenzene///2-Nitrotoluol///2-Methylnitrobenzene///Mononitrotoluene///1-methyl-2-nitro-benzene///Nitrotoluene, o-///NITROTOLUENE///Nitrotoluene, o-isomer///alpha-Methylnitrobenzene///NSC 9577///ONT///MLS001055384///CCRIS 1224///CHEBI:33098///HSDB 2189///PLAZTCDQAHEYBI-UHFFFAOYSA-N///EINECS 201-853-3///o-NT///SMR000677946///AI3-16311///DSSTox_CID_5791///DSSTox_RID_77923///DSSTox_GSID_25791///CAS-88-72-2///1321-12-6///57158-05-1///2-nitro toluene///Methylnitrobenzene///o-nitrophenylmethane///o-methyl nitrobenzene///2-methyl-nitrobenzene///o-NITRO TOLUENE///o-Nitrotoluene, liquid///ACMC-1BKHO///TOLUENE,2-NITRO///AC1L1NND///AC1Q5AUO///UNII-6Q9N88YIAY///cid_6944///WLN: WNR B1///6Q9N88YIAY///SCHEMBL26788",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.4242525,7157383,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055198669433594, 12845.7607421875), (55.365962982177734, 5319.5205078125), (55.38037109375, 5045.861328125), (56.943290710449219, 8703.447265625), (56.965808868408203, 317178.96875), (65.039512634277344, 38447.12890625), (65.240264892578125, 5125.2822265625), (66.534194946289062, 5512.9482421875), (67.042709350585938, 71469.796875), (67.055191040039062, 9133.779296875), (67.714767456054688, 6409.9560546875), (68.026542663574219, 6586.77099609375), (68.390342712402344, 5118.228515625), (68.998016357421875, 7353.31982421875), (71.38409423828125, 5852.44677734375), (74.669258117675781, 5513.0693359375), (78.03460693359375, 29741.83203125), (79.054801940917969, 8007.27197265625), (80.050361633300781, 32159.4609375), (81.070716857910156, 9036.1953125), (82.065956115722656, 69312.0546875), (83.049568176269531, 6473.8212890625), (88.5279541015625, 5250.87060546875), (91.055244445800781, 11792.2978515625), (92.050102233886719, 7447.07080078125), (92.68927001953125, 5755.42529296875), (93.0343017578125, 7482.1435546875), (94.041954040527344, 73691.3046875), (95.037254333496094, 397451.59375), (95.050102233886719, 8673.408203125), (96.021392822265625, 13922.8564453125), (96.045242309570312, 12622.384765625), (104.77851867675781, 6819.17333984375), (110.06056976318359, 2454547.25), (111.04457855224609, 417889.0), (111.06389617919922, 69091.0), (111.42147827148438, 5871.46142578125), (120.04474639892578, 33679.765625), (121.0289306640625, 80050.4375), (122.03661346435547, 124033.046875), (123.03994750976562, 30823.572265625), (124.03955841064453, 9467.6982421875), (137.05992126464844, 248825.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DCGLLVNYKPKJDK-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.010571996269,"DCGLLVNYKPKJDK-UHFFFAOYSA-N",173706,null,null,"No description","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Untitled","InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N",0,0,0,{"$nulls":5},173706,null,null,"No description","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Untitled","InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-5-8-6-3-1-2-4-7(6)10/h1-5,10H,(H,8,9)","DCGLLVNYKPKJDK-UHFFFAOYSA-N",0,0,0,{"$nulls":5},704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.4242525,7157383,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055198669433594, 12845.7607421875), (55.365962982177734, 5319.5205078125), (55.38037109375, 5045.861328125), (56.943290710449219, 8703.447265625), (56.965808868408203, 317178.96875), (65.039512634277344, 38447.12890625), (65.240264892578125, 5125.2822265625), (66.534194946289062, 5512.9482421875), (67.042709350585938, 71469.796875), (67.055191040039062, 9133.779296875), (67.714767456054688, 6409.9560546875), (68.026542663574219, 6586.77099609375), (68.390342712402344, 5118.228515625), (68.998016357421875, 7353.31982421875), (71.38409423828125, 5852.44677734375), (74.669258117675781, 5513.0693359375), (78.03460693359375, 29741.83203125), (79.054801940917969, 8007.27197265625), (80.050361633300781, 32159.4609375), (81.070716857910156, 9036.1953125), (82.065956115722656, 69312.0546875), (83.049568176269531, 6473.8212890625), (88.5279541015625, 5250.87060546875), (91.055244445800781, 11792.2978515625), (92.050102233886719, 7447.07080078125), (92.68927001953125, 5755.42529296875), (93.0343017578125, 7482.1435546875), (94.041954040527344, 73691.3046875), (95.037254333496094, 397451.59375), (95.050102233886719, 8673.408203125), (96.021392822265625, 13922.8564453125), (96.045242309570312, 12622.384765625), (104.77851867675781, 6819.17333984375), (110.06056976318359, 2454547.25), (111.04457855224609, 417889.0), (111.06389617919922, 69091.0), (111.42147827148438, 5871.46142578125), (120.04474639892578, 33679.765625), (121.0289306640625, 80050.4375), (122.03661346435547, 124033.046875), (123.03994750976562, 30823.572265625), (124.03955841064453, 9467.6982421875), (137.05992126464844, 248825.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XFDUHJPVQKIXHO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0149937741166,"XFDUHJPVQKIXHO-UHFFFAOYSA-N",140109,"CHEBI:42682///CHEBI:30761","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42682///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30761","An aminobenzoic acid carrying an amino group at position 3.","C7H7NO2","HMDB01891","http://www.hmdb.ca/metabolites/HMDB01891",null,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14885",137.047678464,"3-AMINOBENZOIC ACID","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",0,1,0,7419,"http://pubchem.ncbi.nlm.nih.gov/compound/7419","chebi///wikidata///metacyc///hmdb","3-AMINOBENZOIC ACID///99-05-8///m-Aminobenzoic acid///m-Carboxyaniline///3-Carboxyaniline///Benzoic acid, 3-amino-///Benzoic acid, m-amino-///Aniline-3-carboxylic acid///MABA///M-Amonibenzoate///m-Aminobenzoesaeure///3-AminobenzoicAcid///3-Aminobenzoesaeure///M-Amonibenzoic acid///meta-aminobenzoic acid///Aniline-3-carboxylate///3-Amino-Benzoic Acid///UNII-G2X3B3O37U///CHEMBL307782///CHEBI:42682///XFDUHJPVQKIXHO-UHFFFAOYSA-N///EINECS 202-724-4///MFCD00007795///NSC 15012///SBB028148///BRN 0471603///AI3-04707///GAB///SMR000059135///m-amino benzoic acid///3-amino benzoic acid///3-anilinecarboxylic acid///AC1L1OPY///WLN: ZR CVQ///Oprea1_172994///SCHEMBL27648///KSC201Q0P///MLS000069458///MLS001076476///127671_ALDRICH///AC1Q51F5///G2X3B3O37U///06920_FLUKA///HMDB01891///HMS2236H06///HMS3369J18///ZINC388179///ACMC-209794///NSC15012///STR00672",null,140109,"CHEBI:42682///CHEBI:30761","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42682///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30761","An aminobenzoic acid carrying an amino group at position 3.","C7H7NO2","HMDB01891","http://www.hmdb.ca/metabolites/HMDB01891",null,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14885",137.047678464,"3-AMINOBENZOIC ACID","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",0,1,0,7419,"http://pubchem.ncbi.nlm.nih.gov/compound/7419","chebi///wikidata///metacyc///hmdb","3-AMINOBENZOIC ACID///99-05-8///m-Aminobenzoic acid///m-Carboxyaniline///3-Carboxyaniline///Benzoic acid, 3-amino-///Benzoic acid, m-amino-///Aniline-3-carboxylic acid///MABA///M-Amonibenzoate///m-Aminobenzoesaeure///3-AminobenzoicAcid///3-Aminobenzoesaeure///M-Amonibenzoic acid///meta-aminobenzoic acid///Aniline-3-carboxylate///3-Amino-Benzoic Acid///UNII-G2X3B3O37U///CHEMBL307782///CHEBI:42682///XFDUHJPVQKIXHO-UHFFFAOYSA-N///EINECS 202-724-4///MFCD00007795///NSC 15012///SBB028148///BRN 0471603///AI3-04707///GAB///SMR000059135///m-amino benzoic acid///3-amino benzoic acid///3-anilinecarboxylic acid///AC1L1OPY///WLN: ZR CVQ///Oprea1_172994///SCHEMBL27648///KSC201Q0P///MLS000069458///MLS001076476///127671_ALDRICH///AC1Q51F5///G2X3B3O37U///06920_FLUKA///HMDB01891///HMS2236H06///HMS3369J18///ZINC388179///ACMC-209794///NSC15012///STR00672",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.4242525,7157383,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055198669433594, 12845.7607421875), (55.365962982177734, 5319.5205078125), (55.38037109375, 5045.861328125), (56.943290710449219, 8703.447265625), (56.965808868408203, 317178.96875), (65.039512634277344, 38447.12890625), (65.240264892578125, 5125.2822265625), (66.534194946289062, 5512.9482421875), (67.042709350585938, 71469.796875), (67.055191040039062, 9133.779296875), (67.714767456054688, 6409.9560546875), (68.026542663574219, 6586.77099609375), (68.390342712402344, 5118.228515625), (68.998016357421875, 7353.31982421875), (71.38409423828125, 5852.44677734375), (74.669258117675781, 5513.0693359375), (78.03460693359375, 29741.83203125), (79.054801940917969, 8007.27197265625), (80.050361633300781, 32159.4609375), (81.070716857910156, 9036.1953125), (82.065956115722656, 69312.0546875), (83.049568176269531, 6473.8212890625), (88.5279541015625, 5250.87060546875), (91.055244445800781, 11792.2978515625), (92.050102233886719, 7447.07080078125), (92.68927001953125, 5755.42529296875), (93.0343017578125, 7482.1435546875), (94.041954040527344, 73691.3046875), (95.037254333496094, 397451.59375), (95.050102233886719, 8673.408203125), (96.021392822265625, 13922.8564453125), (96.045242309570312, 12622.384765625), (104.77851867675781, 6819.17333984375), (110.06056976318359, 2454547.25), (111.04457855224609, 417889.0), (111.06389617919922, 69091.0), (111.42147827148438, 5871.46142578125), (120.04474639892578, 33679.765625), (121.0289306640625, 80050.4375), (122.03661346435547, 124033.046875), (123.03994750976562, 30823.572265625), (124.03955841064453, 9467.6982421875), (137.05992126464844, 248825.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PWXJULSLLONQHY-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0141156110506,"PWXJULSLLONQHY-UHFFFAOYSA-N",97441,"CHEBI:52496","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52496",null,"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Phenylcarbamic acid","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",0,1,0,10392,"http://pubchem.ncbi.nlm.nih.gov/compound/10392","chebi","Phenylcarbamic acid///Carbanilic acid///Carbanilsaeure///Phenylcarbamidsaeure///n-carboxyaniline///N-Phenylformohydroxamic acid///N-Hydroxy-N-phenylformamide///CCRIS 5135///Formamide, N-hydroxy-N-phenyl-///501-82-6///FORMOHYDROXAMIC ACID, N-PHENYL-///BRN 2081248///phenyl-carbamic acid///Carbamic acid, phenyl-///Carbamic acid,N-phenyl-///AC1L1V3N///AC1Q5WW9///SCHEMBL7634///N-PHENYLCARBAMIC ACID///UNII-M19U56546G///CHEBI:52496///CTK4J2222///PWXJULSLLONQHY-UHFFFAOYSA-N///AR-1K6583///M19U56546G///LS-69721///OR256673///OR274355///0-15-00-00008 (Beilstein Handbook Reference)",null,97441,"CHEBI:52496","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52496",null,"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Phenylcarbamic acid","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",0,1,0,10392,"http://pubchem.ncbi.nlm.nih.gov/compound/10392","chebi","Phenylcarbamic acid///Carbanilic acid///Carbanilsaeure///Phenylcarbamidsaeure///n-carboxyaniline///N-Phenylformohydroxamic acid///N-Hydroxy-N-phenylformamide///CCRIS 5135///Formamide, N-hydroxy-N-phenyl-///501-82-6///FORMOHYDROXAMIC ACID, N-PHENYL-///BRN 2081248///phenyl-carbamic acid///Carbamic acid, phenyl-///Carbamic acid,N-phenyl-///AC1L1V3N///AC1Q5WW9///SCHEMBL7634///N-PHENYLCARBAMIC ACID///UNII-M19U56546G///CHEBI:52496///CTK4J2222///PWXJULSLLONQHY-UHFFFAOYSA-N///AR-1K6583///M19U56546G///LS-69721///OR256673///OR274355///0-15-00-00008 (Beilstein Handbook Reference)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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acid///13115-43-0///2-Pyridineacetic acid///2-PYRIDYLACETIC ACID///BPSNETAIJADFTO-UHFFFAOYSA-N///2-pyridyl-acetic acid///pyridine-2-acetic acid///pyridin-2-ylacetic acid///(2-pyridyl)-acetic acid///pyridin-2-yl-acetic acid///2-Pyridinylacetic acid #///2-PYRIDYLACETICACID///pyridine-2-yl-acetic acid///(pyridin-2-yl)acetic acid///2-pyridin-2-ylacetic acid///AC1Q5VK9///2-(2-pyridinyl)acetic acid///SCHEMBL21298///AC1Q752C///2-(pyridin-2-yl)-acetic acid///CHEMBL1801660///UNII-13Z7401TV3///ZINC156530///AC1L3989///ANW-52566///AR-1E5287///AKOS000200429///13Z7401TV3///MCULE-6540788884///QC-1763///RP01106///TRA0035732///AJ-13833///AK-89545///BC653678///HE030327///HE274649///SC-20933///AB0039873///DB-050624///KB-175297///TX-016523///AM20050758///ST24027662///Y7391///A23992///W-205336///F1967-3208///2-(2-Pyridyl)acetic acid;Pyridine-2-acetic acid;2-Pyridylacetic 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(120.04474639892578, 33679.765625), (121.0289306640625, 80050.4375), (122.03661346435547, 124033.046875), (123.03994750976562, 30823.572265625), (124.03955841064453, 9467.6982421875), (137.05992126464844, 248825.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GFCNBJDXQMZOOC-AATRIKPKSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 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1859881///AI3-10566///2-((hydroxyimino)methyl)phenol///ORIHZIZPTZTNCU-UHFFFAOYSA-N///ORIHZIZPTZTNCU-VMPITWQZSA-N///AC1NSDY3///84172_ALDRICH///SCHEMBL133728///SCHEMBL135614///ARONIS013932///SCHEMBL2596948///84172_FLUKA///(1Z)-2-hydroxybenzaldehyde oxime///MFCD00002120///SBB080181///2-[(1E)-(hydroxyimino)methyl]phenol///AKOS000119903///ZINC100199383///LS-144131///ST45050637///X6796///C-4384///1-08-00-00520 (Beilstein Handbook Reference)///T5666487///(6E)-6-[(hydroxyamino)methylidene]cyclohexa-2,4-dien-1-one",null,34429,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",{"$nulls":5},"SALICYLALDOXIME",137.047678464,"Salicylaldoxime","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H","GFCNBJDXQMZOOC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",0,1,0,5359280,"http://pubchem.ncbi.nlm.nih.gov/compound/5359280","wikidata///metacyc","Salicylaldoxime///Saldox///Salicylaldehydoxime///o-Hydroxybenzaldoxime///2-Hydroxybenzaldoxime///2-Hydroxybenzaldehyde oxime///Benzaldehyde, 2-hydroxy-, oxime///o-Hydroxybenzaldehyde oxime///Salicylaldehyde oxime///(2-Hydroxyphenylmethylene)azanol///NSC 5057///UNII-2QTV2A0T5Q///2QTV2A0T5Q///SALICYLALDEHYDE, OXIME///2-[(hydroxyimino)methyl]phenol///94-67-7///EINECS 202-353-8///BRN 1859881///AI3-10566///2-((hydroxyimino)methyl)phenol///ORIHZIZPTZTNCU-UHFFFAOYSA-N///ORIHZIZPTZTNCU-VMPITWQZSA-N///AC1NSDY3///84172_ALDRICH///SCHEMBL133728///SCHEMBL135614///ARONIS013932///SCHEMBL2596948///84172_FLUKA///(1Z)-2-hydroxybenzaldehyde oxime///MFCD00002120///SBB080181///2-[(1E)-(hydroxyimino)methyl]phenol///AKOS000119903///ZINC100199383///LS-144131///ST45050637///X6796///C-4384///1-08-00-00520 (Beilstein Handbook Reference)///T5666487///(6E)-6-[(hydroxyamino)methylidene]cyclohexa-2,4-dien-1-one",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.4242525,7157383,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055198669433594, 12845.7607421875), (55.365962982177734, 5319.5205078125), (55.38037109375, 5045.861328125), (56.943290710449219, 8703.447265625), (56.965808868408203, 317178.96875), (65.039512634277344, 38447.12890625), (65.240264892578125, 5125.2822265625), (66.534194946289062, 5512.9482421875), (67.042709350585938, 71469.796875), (67.055191040039062, 9133.779296875), (67.714767456054688, 6409.9560546875), (68.026542663574219, 6586.77099609375), (68.390342712402344, 5118.228515625), (68.998016357421875, 7353.31982421875), (71.38409423828125, 5852.44677734375), (74.669258117675781, 5513.0693359375), (78.03460693359375, 29741.83203125), (79.054801940917969, 8007.27197265625), (80.050361633300781, 32159.4609375), (81.070716857910156, 9036.1953125), (82.065956115722656, 69312.0546875), (83.049568176269531, 6473.8212890625), (88.5279541015625, 5250.87060546875), (91.055244445800781, 11792.2978515625), (92.050102233886719, 7447.07080078125), (92.68927001953125, 5755.42529296875), (93.0343017578125, 7482.1435546875), (94.041954040527344, 73691.3046875), (95.037254333496094, 397451.59375), (95.050102233886719, 8673.408203125), (96.021392822265625, 13922.8564453125), (96.045242309570312, 12622.384765625), (104.77851867675781, 6819.17333984375), (110.06056976318359, 2454547.25), (111.04457855224609, 417889.0), (111.06389617919922, 69091.0), (111.42147827148438, 5871.46142578125), (120.04474639892578, 33679.765625), (121.0289306640625, 80050.4375), (122.03661346435547, 124033.046875), (123.03994750976562, 30823.572265625), (124.03955841064453, 9467.6982421875), (137.05992126464844, 248825.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BHLZAJPXLXRFAO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0673780338491,"BHLZAJPXLXRFAO-UHFFFAOYSA-N",9002,"CHEBI:20550","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:20550","A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen para- to the hydroxy group is substituted by an amino group.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"5-Aminosalicylaldehyde","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",0,1,0,9543212,"http://pubchem.ncbi.nlm.nih.gov/compound/9543212","chebi","5-Aminosalicylaldehyde///5-Amino-2-hydroxybenzaldehyde///Benzaldehyde, 5-amino-2-hydroxy-///5-AMINO SALICYLALDEHYDE///58186-71-3///2-Hydroxy-5-aminobenzaldehyde///SCHEMBL6380412///CHEBI:20550///CTK1F0323///BHLZAJPXLXRFAO-UHFFFAOYSA-N///SBB065213///ZINC38788649///AKOS006342430///MB01352///OR288998///BB 0262665///I01-7307",null,9002,"CHEBI:20550","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:20550","A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen para- to the hydroxy group is substituted by an amino group.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"5-Aminosalicylaldehyde","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",0,1,0,9543212,"http://pubchem.ncbi.nlm.nih.gov/compound/9543212","chebi","5-Aminosalicylaldehyde///5-Amino-2-hydroxybenzaldehyde///Benzaldehyde, 5-amino-2-hydroxy-///5-AMINO SALICYLALDEHYDE///58186-71-3///2-Hydroxy-5-aminobenzaldehyde///SCHEMBL6380412///CHEBI:20550///CTK1F0323///BHLZAJPXLXRFAO-UHFFFAOYSA-N///SBB065213///ZINC38788649///AKOS006342430///MB01352///OR288998///BB 0262665///I01-7307",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.4242525,7157383,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055198669433594, 12845.7607421875), (55.365962982177734, 5319.5205078125), (55.38037109375, 5045.861328125), (56.943290710449219, 8703.447265625), (56.965808868408203, 317178.96875), (65.039512634277344, 38447.12890625), (65.240264892578125, 5125.2822265625), (66.534194946289062, 5512.9482421875), (67.042709350585938, 71469.796875), (67.055191040039062, 9133.779296875), (67.714767456054688, 6409.9560546875), (68.026542663574219, 6586.77099609375), (68.390342712402344, 5118.228515625), (68.998016357421875, 7353.31982421875), (71.38409423828125, 5852.44677734375), (74.669258117675781, 5513.0693359375), (78.03460693359375, 29741.83203125), (79.054801940917969, 8007.27197265625), (80.050361633300781, 32159.4609375), (81.070716857910156, 9036.1953125), (82.065956115722656, 69312.0546875), (83.049568176269531, 6473.8212890625), (88.5279541015625, 5250.87060546875), (91.055244445800781, 11792.2978515625), (92.050102233886719, 7447.07080078125), (92.68927001953125, 5755.42529296875), (93.0343017578125, 7482.1435546875), (94.041954040527344, 73691.3046875), (95.037254333496094, 397451.59375), (95.050102233886719, 8673.408203125), (96.021392822265625, 13922.8564453125), (96.045242309570312, 12622.384765625), (104.77851867675781, 6819.17333984375), (110.06056976318359, 2454547.25), (111.04457855224609, 417889.0), (111.06389617919922, 69091.0), (111.42147827148438, 5871.46142578125), (120.04474639892578, 33679.765625), (121.0289306640625, 80050.4375), (122.03661346435547, 124033.046875), (123.03994750976562, 30823.572265625), (124.03955841064453, 9467.6982421875), (137.05992126464844, 248825.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HWMYXZFRJDEBKC-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.011344917193,"HWMYXZFRJDEBKC-UHFFFAOYSA-N",45313,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",{"$nulls":5},"CPD-9149",137.047678464,"5-Methylpicolinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",0,1,0,199575,"http://pubchem.ncbi.nlm.nih.gov/compound/199575","metacyc","5-Methylpicolinic acid///5-Methylpyridine-2-carboxylic acid///4434-13-3///5-Methyl-2-pyridinecarboxylic acid///Picolinic acid, 5-methyl-///5-Methylpyridine-2-carboxylicacid///SBB052876///2-Pyridinecarboxylic acid, 5-methyl-///BRN 0112043///5-methylpicolic acid///PubChem22648///ACMC-1AO0V///AC1L57NP///5-METHYLPICOLINICACID///SCHEMBL82620///CTK1D5971///HWMYXZFRJDEBKC-UHFFFAOYSA-N///ACT03808///ZINC2383150///5-methyl-pyridine-2-carboxylic acid///2-Pyridinecarboxylicacid, 5-methyl-///ANW-30092///MFCD01704358///AKOS012258416///AB09798///CG-0700///CM-1305///CS10458///MCULE-3552865301///RP01111///AC-14309///AJ-34942///AK-27814///BC207540///BR-27814///HE030322///KB-43823///SC-28824///SY013189///AB0003725///DB-013296///LS-109683///ST2412107///TR-017071///4CH-006680///AM20070237///FT-0647493///W6322///2-Pyridinecarboxylic acid, 5-methyl- (9CI)///M67425///S-3995///5-22-02-00333 (Beilstein Handbook Reference)///I02-0937",null,45313,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",{"$nulls":5},"CPD-9149",137.047678464,"5-Methylpicolinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",0,1,0,199575,"http://pubchem.ncbi.nlm.nih.gov/compound/199575","metacyc","5-Methylpicolinic acid///5-Methylpyridine-2-carboxylic acid///4434-13-3///5-Methyl-2-pyridinecarboxylic acid///Picolinic acid, 5-methyl-///5-Methylpyridine-2-carboxylicacid///SBB052876///2-Pyridinecarboxylic acid, 5-methyl-///BRN 0112043///5-methylpicolic acid///PubChem22648///ACMC-1AO0V///AC1L57NP///5-METHYLPICOLINICACID///SCHEMBL82620///CTK1D5971///HWMYXZFRJDEBKC-UHFFFAOYSA-N///ACT03808///ZINC2383150///5-methyl-pyridine-2-carboxylic acid///2-Pyridinecarboxylicacid, 5-methyl-///ANW-30092///MFCD01704358///AKOS012258416///AB09798///CG-0700///CM-1305///CS10458///MCULE-3552865301///RP01111///AC-14309///AJ-34942///AK-27814///BC207540///BR-27814///HE030322///KB-43823///SC-28824///SY013189///AB0003725///DB-013296///LS-109683///ST2412107///TR-017071///4CH-006680///AM20070237///FT-0647493///W6322///2-Pyridinecarboxylic acid, 5-methyl- (9CI)///M67425///S-3995///5-22-02-00333 (Beilstein Handbook Reference)///I02-0937",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.4242525,7157383,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055198669433594, 12845.7607421875), (55.365962982177734, 5319.5205078125), (55.38037109375, 5045.861328125), (56.943290710449219, 8703.447265625), (56.965808868408203, 317178.96875), (65.039512634277344, 38447.12890625), (65.240264892578125, 5125.2822265625), (66.534194946289062, 5512.9482421875), (67.042709350585938, 71469.796875), (67.055191040039062, 9133.779296875), (67.714767456054688, 6409.9560546875), (68.026542663574219, 6586.77099609375), (68.390342712402344, 5118.228515625), (68.998016357421875, 7353.31982421875), (71.38409423828125, 5852.44677734375), (74.669258117675781, 5513.0693359375), (78.03460693359375, 29741.83203125), (79.054801940917969, 8007.27197265625), (80.050361633300781, 32159.4609375), (81.070716857910156, 9036.1953125), (82.065956115722656, 69312.0546875), (83.049568176269531, 6473.8212890625), (88.5279541015625, 5250.87060546875), (91.055244445800781, 11792.2978515625), (92.050102233886719, 7447.07080078125), (92.68927001953125, 5755.42529296875), (93.0343017578125, 7482.1435546875), (94.041954040527344, 73691.3046875), (95.037254333496094, 397451.59375), (95.050102233886719, 8673.408203125), (96.021392822265625, 13922.8564453125), (96.045242309570312, 12622.384765625), (104.77851867675781, 6819.17333984375), (110.06056976318359, 2454547.25), (111.04457855224609, 417889.0), (111.06389617919922, 69091.0), (111.42147827148438, 5871.46142578125), (120.04474639892578, 33679.765625), (121.0289306640625, 80050.4375), (122.03661346435547, 124033.046875), (123.03994750976562, 30823.572265625), (124.03955841064453, 9467.6982421875), (137.05992126464844, 248825.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QXSAKPUBHTZHKW-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0211660132618,"QXSAKPUBHTZHKW-UHFFFAOYSA-N",104153,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",{"$nulls":5},"CPD-17684",137.047678464,"4-Hydroxybenzamide","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",0,1,0,65052,"http://pubchem.ncbi.nlm.nih.gov/compound/65052","metacyc","4-Hydroxybenzamide///619-57-8///p-Hydroxybenzamide///Benzamide, 4-hydroxy-///4-Hydroxy-benzamide///CHEMBL123617///QXSAKPUBHTZHKW-UHFFFAOYSA-N///4-hydroxy benzamide///SBB058350///4-Hydroxybenzamide (p-Hydroxybenzamide)///41911-58-4///1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-HYDROXYPHENYL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE///4-oxidanylbenzamide///ZINC00157088///ACMC-1APVC///para-hydroxybenzoic amide///p-Hydroxyphenyl acetamide///AC1Q4ZDX///para-hydroxy benzoic amide///AC1L22HG///UNII-9OU5YD093J///Oprea1_692786///SCHEMBL162830///270253_ALDRICH///9OU5YD093J///SCHEMBL10792133///CTK2F7050///ZINC157088///EINECS 210-602-7///4-HYDROXY-BENZOIC ACID,AMIDE///ANW-34012///BDBM50106201///MFCD00007997///NSC524134///AKOS000121433///MCULE-2259075244///NSC 524134///NSC-524134///AJ-14878///AK-64212///AK151255///AN-46664///BC219028///KB-86414///OR000776///OR269360///ZB006549///AB1004383///AI3-15540///DB-054032",null,104153,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",{"$nulls":5},"CPD-17684",137.047678464,"4-Hydroxybenzamide","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",0,1,0,65052,"http://pubchem.ncbi.nlm.nih.gov/compound/65052","metacyc","4-Hydroxybenzamide///619-57-8///p-Hydroxybenzamide///Benzamide, 4-hydroxy-///4-Hydroxy-benzamide///CHEMBL123617///QXSAKPUBHTZHKW-UHFFFAOYSA-N///4-hydroxy benzamide///SBB058350///4-Hydroxybenzamide (p-Hydroxybenzamide)///41911-58-4///1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-HYDROXYPHENYL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE///4-oxidanylbenzamide///ZINC00157088///ACMC-1APVC///para-hydroxybenzoic amide///p-Hydroxyphenyl acetamide///AC1Q4ZDX///para-hydroxy benzoic amide///AC1L22HG///UNII-9OU5YD093J///Oprea1_692786///SCHEMBL162830///270253_ALDRICH///9OU5YD093J///SCHEMBL10792133///CTK2F7050///ZINC157088///EINECS 210-602-7///4-HYDROXY-BENZOIC ACID,AMIDE///ANW-34012///BDBM50106201///MFCD00007997///NSC524134///AKOS000121433///MCULE-2259075244///NSC 524134///NSC-524134///AJ-14878///AK-64212///AK151255///AN-46664///BC219028///KB-86414///OR000776///OR269360///ZB006549///AB1004383///AI3-15540///DB-054032",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.4242525,7157383,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055198669433594, 12845.7607421875), (55.365962982177734, 5319.5205078125), (55.38037109375, 5045.861328125), (56.943290710449219, 8703.447265625), (56.965808868408203, 317178.96875), (65.039512634277344, 38447.12890625), (65.240264892578125, 5125.2822265625), (66.534194946289062, 5512.9482421875), (67.042709350585938, 71469.796875), (67.055191040039062, 9133.779296875), (67.714767456054688, 6409.9560546875), (68.026542663574219, 6586.77099609375), (68.390342712402344, 5118.228515625), (68.998016357421875, 7353.31982421875), (71.38409423828125, 5852.44677734375), (74.669258117675781, 5513.0693359375), (78.03460693359375, 29741.83203125), (79.054801940917969, 8007.27197265625), (80.050361633300781, 32159.4609375), (81.070716857910156, 9036.1953125), (82.065956115722656, 69312.0546875), (83.049568176269531, 6473.8212890625), (88.5279541015625, 5250.87060546875), (91.055244445800781, 11792.2978515625), (92.050102233886719, 7447.07080078125), (92.68927001953125, 5755.42529296875), (93.0343017578125, 7482.1435546875), (94.041954040527344, 73691.3046875), (95.037254333496094, 397451.59375), (95.050102233886719, 8673.408203125), (96.021392822265625, 13922.8564453125), (96.045242309570312, 12622.384765625), (104.77851867675781, 6819.17333984375), (110.06056976318359, 2454547.25), (111.04457855224609, 417889.0), (111.06389617919922, 69091.0), (111.42147827148438, 5871.46142578125), (120.04474639892578, 33679.765625), (121.0289306640625, 80050.4375), (122.03661346435547, 124033.046875), (123.03994750976562, 30823.572265625), (124.03955841064453, 9467.6982421875), (137.05992126464844, 248825.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LMGGPKYAWHDOLR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.067189358863,"LMGGPKYAWHDOLR-UHFFFAOYSA-N",68885,"CHEBI:78237","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78237","A hydroxybenzaldehyde that is 4-hydroxybenzaldehyde bearing an additional amino substituent at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N",{"$nulls":5},"CPD-7367",137.047678464,"3-amino-4-hydroxybenzaldehyde","InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N",0,1,0,11521082,"http://pubchem.ncbi.nlm.nih.gov/compound/11521082","chebi///metacyc","3-amino-4-hydroxybenzaldehyde///163036-58-6///SCHEMBL79952///CHEBI:78237///ZINC36225078///AKOS006339713///MB13575///AK342729///OR038409",null,68885,"CHEBI:78237","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78237","A hydroxybenzaldehyde that is 4-hydroxybenzaldehyde bearing an additional amino substituent at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N",{"$nulls":5},"CPD-7367",137.047678464,"3-amino-4-hydroxybenzaldehyde","InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2","LMGGPKYAWHDOLR-UHFFFAOYSA-N",0,1,0,11521082,"http://pubchem.ncbi.nlm.nih.gov/compound/11521082","chebi///metacyc","3-amino-4-hydroxybenzaldehyde///163036-58-6///SCHEMBL79952///CHEBI:78237///ZINC36225078///AKOS006339713///MB13575///AK342729///OR038409",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.4242525,7157383,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055198669433594, 12845.7607421875), (55.365962982177734, 5319.5205078125), (55.38037109375, 5045.861328125), (56.943290710449219, 8703.447265625), (56.965808868408203, 317178.96875), (65.039512634277344, 38447.12890625), (65.240264892578125, 5125.2822265625), (66.534194946289062, 5512.9482421875), (67.042709350585938, 71469.796875), (67.055191040039062, 9133.779296875), (67.714767456054688, 6409.9560546875), (68.026542663574219, 6586.77099609375), (68.390342712402344, 5118.228515625), (68.998016357421875, 7353.31982421875), (71.38409423828125, 5852.44677734375), (74.669258117675781, 5513.0693359375), (78.03460693359375, 29741.83203125), (79.054801940917969, 8007.27197265625), (80.050361633300781, 32159.4609375), (81.070716857910156, 9036.1953125), (82.065956115722656, 69312.0546875), (83.049568176269531, 6473.8212890625), (88.5279541015625, 5250.87060546875), (91.055244445800781, 11792.2978515625), (92.050102233886719, 7447.07080078125), (92.68927001953125, 5755.42529296875), (93.0343017578125, 7482.1435546875), (94.041954040527344, 73691.3046875), (95.037254333496094, 397451.59375), (95.050102233886719, 8673.408203125), (96.021392822265625, 13922.8564453125), (96.045242309570312, 12622.384765625), (104.77851867675781, 6819.17333984375), (110.06056976318359, 2454547.25), (111.04457855224609, 417889.0), (111.06389617919922, 69091.0), (111.42147827148438, 5871.46142578125), (120.04474639892578, 33679.765625), (121.0289306640625, 80050.4375), (122.03661346435547, 124033.046875), (123.03994750976562, 30823.572265625), (124.03955841064453, 9467.6982421875), (137.05992126464844, 248825.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GDACOBAFWPGBOL-OWOJBTEDSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0145708143108,"GDACOBAFWPGBOL-OWOJBTEDSA-N",171162,null,null,"No description","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+","GDACOBAFWPGBOL-OWOJBTEDSA-N",{"$nulls":6},137.047678464,"Untitled","InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)","GDACOBAFWPGBOL-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+","GDACOBAFWPGBOL-OWOJBTEDSA-N",0,0,0,{"$nulls":5},171162,null,null,"No description","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+","GDACOBAFWPGBOL-OWOJBTEDSA-N",{"$nulls":6},137.047678464,"Untitled","InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)","GDACOBAFWPGBOL-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+","GDACOBAFWPGBOL-OWOJBTEDSA-N",0,0,0,{"$nulls":5},704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.4242525,7157383,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055198669433594, 12845.7607421875), (55.365962982177734, 5319.5205078125), (55.38037109375, 5045.861328125), (56.943290710449219, 8703.447265625), (56.965808868408203, 317178.96875), (65.039512634277344, 38447.12890625), (65.240264892578125, 5125.2822265625), (66.534194946289062, 5512.9482421875), (67.042709350585938, 71469.796875), (67.055191040039062, 9133.779296875), (67.714767456054688, 6409.9560546875), (68.026542663574219, 6586.77099609375), (68.390342712402344, 5118.228515625), (68.998016357421875, 7353.31982421875), (71.38409423828125, 5852.44677734375), (74.669258117675781, 5513.0693359375), (78.03460693359375, 29741.83203125), (79.054801940917969, 8007.27197265625), (80.050361633300781, 32159.4609375), (81.070716857910156, 9036.1953125), (82.065956115722656, 69312.0546875), (83.049568176269531, 6473.8212890625), (88.5279541015625, 5250.87060546875), (91.055244445800781, 11792.2978515625), (92.050102233886719, 7447.07080078125), (92.68927001953125, 5755.42529296875), (93.0343017578125, 7482.1435546875), (94.041954040527344, 73691.3046875), (95.037254333496094, 397451.59375), (95.050102233886719, 8673.408203125), (96.021392822265625, 13922.8564453125), (96.045242309570312, 12622.384765625), (104.77851867675781, 6819.17333984375), (110.06056976318359, 2454547.25), (111.04457855224609, 417889.0), (111.06389617919922, 69091.0), (111.42147827148438, 5871.46142578125), (120.04474639892578, 33679.765625), (121.0289306640625, 80050.4375), (122.03661346435547, 124033.046875), (123.03994750976562, 30823.572265625), (124.03955841064453, 9467.6982421875), (137.05992126464844, 248825.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QZYHIOPPLUPUJF-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0220409622361,"QZYHIOPPLUPUJF-UHFFFAOYSA-N",104829,"CHEBI:39931","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39931","A mononitrotoluene carrying a nitro group at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",null,"C19486","http://www.genome.jp/dbget-bin/www_bget?C19486",null,null,"3-NITROTOLUENE",137.047678464,"3-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",0,1,0,7422,"http://pubchem.ncbi.nlm.nih.gov/compound/7422","chebi///metacyc","3-Nitrotoluene///1-Methyl-3-nitrobenzene///m-Nitrotoluene///99-08-1///3-Nitrotoluol///Benzene, 1-methyl-3-nitro-///Toluene, m-nitro-///m-Methylnitrobenzene///3-Methylnitrobenzene///m-Nitrotoluol///meta-Nitrotoluol///1-methyl-3-nitro-benzene///Nitrotoluene, m-///Nitrotoluene, m-isomer///CCRIS 2312///CHEMBL114059///CHEBI:39931///HSDB 2937///QZYHIOPPLUPUJF-UHFFFAOYSA-N///NSC 9578///EINECS 202-728-6///DSSTox_CID_1831///DSSTox_RID_76354///DSSTox_GSID_21831///CAS-99-08-1///3NT///m-nitro toluene///AC1Q5ATZ///3-Methyl-1-nitrobenzene///AC1L1OQ7///NSC 9578 (Related)///WLN: WNR C1///SCHEMBL92055///N27314_ALDRICH///MLS001055494///UNII-29A9W826KQ///442394_SUPELCO///45986_RIEDEL///m-Nitrotoluene, liquid or solid///SCHEMBL10731554///45986_FLUKA///74070_FLUKA///CTK3J2824///NSC9578///29A9W826KQ///HMS3039H14///LTBB002341///ACMC-209796///NSC-9578///ZINC1700066",null,104829,"CHEBI:39931","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39931","A mononitrotoluene carrying a nitro group at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",null,"C19486","http://www.genome.jp/dbget-bin/www_bget?C19486",null,null,"3-NITROTOLUENE",137.047678464,"3-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",0,1,0,7422,"http://pubchem.ncbi.nlm.nih.gov/compound/7422","chebi///metacyc","3-Nitrotoluene///1-Methyl-3-nitrobenzene///m-Nitrotoluene///99-08-1///3-Nitrotoluol///Benzene, 1-methyl-3-nitro-///Toluene, m-nitro-///m-Methylnitrobenzene///3-Methylnitrobenzene///m-Nitrotoluol///meta-Nitrotoluol///1-methyl-3-nitro-benzene///Nitrotoluene, m-///Nitrotoluene, m-isomer///CCRIS 2312///CHEMBL114059///CHEBI:39931///HSDB 2937///QZYHIOPPLUPUJF-UHFFFAOYSA-N///NSC 9578///EINECS 202-728-6///DSSTox_CID_1831///DSSTox_RID_76354///DSSTox_GSID_21831///CAS-99-08-1///3NT///m-nitro toluene///AC1Q5ATZ///3-Methyl-1-nitrobenzene///AC1L1OQ7///NSC 9578 (Related)///WLN: WNR C1///SCHEMBL92055///N27314_ALDRICH///MLS001055494///UNII-29A9W826KQ///442394_SUPELCO///45986_RIEDEL///m-Nitrotoluene, liquid or solid///SCHEMBL10731554///45986_FLUKA///74070_FLUKA///CTK3J2824///NSC9578///29A9W826KQ///HMS3039H14///LTBB002341///ACMC-209796///NSC-9578///ZINC1700066",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.4242525,7157383,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055198669433594, 12845.7607421875), (55.365962982177734, 5319.5205078125), (55.38037109375, 5045.861328125), (56.943290710449219, 8703.447265625), (56.965808868408203, 317178.96875), (65.039512634277344, 38447.12890625), (65.240264892578125, 5125.2822265625), (66.534194946289062, 5512.9482421875), (67.042709350585938, 71469.796875), (67.055191040039062, 9133.779296875), (67.714767456054688, 6409.9560546875), (68.026542663574219, 6586.77099609375), (68.390342712402344, 5118.228515625), (68.998016357421875, 7353.31982421875), (71.38409423828125, 5852.44677734375), (74.669258117675781, 5513.0693359375), (78.03460693359375, 29741.83203125), (79.054801940917969, 8007.27197265625), (80.050361633300781, 32159.4609375), (81.070716857910156, 9036.1953125), (82.065956115722656, 69312.0546875), (83.049568176269531, 6473.8212890625), (88.5279541015625, 5250.87060546875), (91.055244445800781, 11792.2978515625), (92.050102233886719, 7447.07080078125), (92.68927001953125, 5755.42529296875), (93.0343017578125, 7482.1435546875), (94.041954040527344, 73691.3046875), (95.037254333496094, 397451.59375), (95.050102233886719, 8673.408203125), (96.021392822265625, 13922.8564453125), (96.045242309570312, 12622.384765625), (104.77851867675781, 6819.17333984375), (110.06056976318359, 2454547.25), (111.04457855224609, 417889.0), (111.06389617919922, 69091.0), (111.42147827148438, 5871.46142578125), (120.04474639892578, 33679.765625), (121.0289306640625, 80050.4375), (122.03661346435547, 124033.046875), (123.03994750976562, 30823.572265625), (124.03955841064453, 9467.6982421875), (137.05992126464844, 248825.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ALYNCZNDIQEVRV-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0149833791322,"ALYNCZNDIQEVRV-UHFFFAOYSA-N",3558,"CHEBI:30753///CHEBI:17836","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30753///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17836","An  aromatic amino-acid anion that is the conjugate base of 4-aminobenzoic acid.///An aminobenzoic acid in which the amino group is para to the carboxy group.","C7H7NO2","HMDB01392","http://www.hmdb.ca/metabolites/HMDB01392",null,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",null,"C00568","http://www.genome.jp/dbget-bin/www_bget?C00568",null,null,"P-AMINO-BENZOATE",137.047678464,"4-aminobenzoic acid","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",0,1,0,978,"http://pubchem.ncbi.nlm.nih.gov/compound/978","chebi///msmls///wikidata///metacyc///hmdb","4-aminobenzoic acid///p-aminobenzoic acid///150-13-0///PABA///para-aminobenzoic acid///Vitamin BX///Hachemina///Paraminol///Sunbrella///p-Carboxyaniline///4-Carboxyaniline///Pabacyd///Pabafilm///Pabamine///Paranate///Amben///p-Carboxyphenylamine///Potaba///Romavit///Bacterial vitamin H1///Vitamin H'///Anticanitic vitamin///Benzoic acid, 4-amino-///1-Amino-4-carboxybenzene///Chromotrichia factor///RVPaba Lipstick///Papacidum///Rvpaba///Trichochromogenic factor///Anti-chromotrichia factor///Pabagel///Pabanol///Acidum paraminobenzoicum///Benzoic acid, p-amino-///ABEE///Kyselina p-aminobenzoova///para-aminobenzoate///Anticantic vitamin///Vitamin H1///p-Aminobenzoesaeure///4-Aminobenzoesaeure///4-Carboxyphenylamine///p-amino-Benzoic acid///Acido p-aminobenzoico///PAB///4-AMINO-BENZOIC ACID///gamma-Aminobenzoic acid///benzoic acid, 4-amino///Caswell No. 033B///Actipol///Aniline-4-carboxylic acid///gamma-Aminobenzoate///Trochromogenic factor///4-Amino benzoic acid///Acido p-aminobenzoico [Italian]///Aniline-4-carboxylate///CHEBI:30753///Kyselina p-aminobenzoova [Czech]///Antichromotrichia factor///P-AMINO-BENZOATE///UNII-TL2TJE8QTX///Aminobenzoic acid (USP)///.gamma.-Aminobenzoic acid///CHEMBL542///EPA Pesticide Chemical Code 233300///BRN 0471605///AI3-02436///AMINOBENZOIC ACID, PARA///CCRIS 6209///HSDB 6840///Vitamin-?Bx///ALYNCZNDIQEVRV-UHFFFAOYSA-N///NSC 7627///Vitamin-?H1///EINECS 205-753-0///SBB058665///NCGC00091051-01///Aminobenzoic acid [USP]///DSSTox_CID_4466///DSSTox_RID_77411///DSSTox_GSID_24466///C7H6KNO2///CAS-150-13-0///SMR000471833///p-carboxy aniline///4-aminobenzoicacid///Aminobenzoate Acid///4-aminobenzoic-acid///p-amino benzoic acid///PubChem13422///Spectrum_000036///RVPaba lipstick (TN)///TL2TJE8QTX///AC1L1AGH///Spectrum2_000123///Spectrum3_000294///Spectrum4_000142///Spectrum5_000778///ACMC-209d3t///bmse000066///bmse000887///bmse000916///Epitope ID:115017///AMINOBENZOIC-4 ACID///AC1Q51TY///SCHEMBL8249///H-4-ABZ-OH///Oprea1_221096///BSPBio_001828///KBioGR_000584///KBioSS_000396///ZINC920///KSC176C0R///MLS001066325///MLS001335919///MLS001335920///A9878_SIGMA///BIDD:ER0375///DivK1c_000783///SPBio_000166///PARA AMINO BENZOIC ACID///100536_ALDRICH///429767_ALDRICH///442401_SUPELCO///RARECHEM AL BO 0238///component of Presun (Salt/Mix)///SCHEMBL13232108///06940_FLUKA///CTK0H6108///HMDB01392///KBio1_000783///KBio2_000396///KBio2_002964///KBio2_005532///KBio3_001328///PABA; Vitamin Bx; Vitamin H1///NSC7627///NINDS_000783///OTAVA-BB 1509951///150-13-0 4-aminobenzoic acid///HMS2269E10///LABOTEST-BB LTBB000459///WT266///ACN-S002281///ACT09225///HY-B1008///NSC-7627///Tox21_111069///Tox21_201702///Tox21_300087///ANW-21255///BDBM50145829///LABOTEST-BB LT03328355///LS-873///MFCD00007894///STK397441///AKOS000118983///Tox21_111069_1///AM86626///AN-8338///AS00762///CS-4505///DB02362///MCULE-3535374816///RP20337///RP20341///TRA0043379///IDI1_000783///NCGC00091051-02///NCGC00091051-03///NCGC00091051-04///NCGC00253923-01///NCGC00259251-01///4CN-1246///AC-11504///AJ-07938///AK-41178///BC227499///KB-36496///NCI60_041683///OR033996///OR343012///AB1002526///DB-028695///Sodium Aminobenzoate (4-Aminobenzoic 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group.","C7H7NO2","HMDB01392","http://www.hmdb.ca/metabolites/HMDB01392",null,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",null,"C00568","http://www.genome.jp/dbget-bin/www_bget?C00568",null,null,"P-AMINO-BENZOATE",137.047678464,"4-aminobenzoic acid","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",0,1,0,978,"http://pubchem.ncbi.nlm.nih.gov/compound/978","chebi///msmls///wikidata///metacyc///hmdb","4-aminobenzoic acid///p-aminobenzoic acid///150-13-0///PABA///para-aminobenzoic acid///Vitamin BX///Hachemina///Paraminol///Sunbrella///p-Carboxyaniline///4-Carboxyaniline///Pabacyd///Pabafilm///Pabamine///Paranate///Amben///p-Carboxyphenylamine///Potaba///Romavit///Bacterial vitamin H1///Vitamin H'///Anticanitic vitamin///Benzoic acid, 4-amino-///1-Amino-4-carboxybenzene///Chromotrichia factor///RVPaba Lipstick///Papacidum///Rvpaba///Trichochromogenic factor///Anti-chromotrichia factor///Pabagel///Pabanol///Acidum paraminobenzoicum///Benzoic acid, p-amino-///ABEE///Kyselina p-aminobenzoova///para-aminobenzoate///Anticantic vitamin///Vitamin H1///p-Aminobenzoesaeure///4-Aminobenzoesaeure///4-Carboxyphenylamine///p-amino-Benzoic acid///Acido p-aminobenzoico///PAB///4-AMINO-BENZOIC ACID///gamma-Aminobenzoic acid///benzoic acid, 4-amino///Caswell No. 033B///Actipol///Aniline-4-carboxylic acid///gamma-Aminobenzoate///Trochromogenic factor///4-Amino benzoic acid///Acido p-aminobenzoico [Italian]///Aniline-4-carboxylate///CHEBI:30753///Kyselina p-aminobenzoova [Czech]///Antichromotrichia factor///P-AMINO-BENZOATE///UNII-TL2TJE8QTX///Aminobenzoic acid (USP)///.gamma.-Aminobenzoic acid///CHEMBL542///EPA Pesticide Chemical Code 233300///BRN 0471605///AI3-02436///AMINOBENZOIC ACID, PARA///CCRIS 6209///HSDB 6840///Vitamin-?Bx///ALYNCZNDIQEVRV-UHFFFAOYSA-N///NSC 7627///Vitamin-?H1///EINECS 205-753-0///SBB058665///NCGC00091051-01///Aminobenzoic acid [USP]///DSSTox_CID_4466///DSSTox_RID_77411///DSSTox_GSID_24466///C7H6KNO2///CAS-150-13-0///SMR000471833///p-carboxy aniline///4-aminobenzoicacid///Aminobenzoate Acid///4-aminobenzoic-acid///p-amino benzoic acid///PubChem13422///Spectrum_000036///RVPaba lipstick (TN)///TL2TJE8QTX///AC1L1AGH///Spectrum2_000123///Spectrum3_000294///Spectrum4_000142///Spectrum5_000778///ACMC-209d3t///bmse000066///bmse000887///bmse000916///Epitope ID:115017///AMINOBENZOIC-4 ACID///AC1Q51TY///SCHEMBL8249///H-4-ABZ-OH///Oprea1_221096///BSPBio_001828///KBioGR_000584///KBioSS_000396///ZINC920///KSC176C0R///MLS001066325///MLS001335919///MLS001335920///A9878_SIGMA///BIDD:ER0375///DivK1c_000783///SPBio_000166///PARA AMINO BENZOIC ACID///100536_ALDRICH///429767_ALDRICH///442401_SUPELCO///RARECHEM AL BO 0238///component of Presun (Salt/Mix)///SCHEMBL13232108///06940_FLUKA///CTK0H6108///HMDB01392///KBio1_000783///KBio2_000396///KBio2_002964///KBio2_005532///KBio3_001328///PABA; Vitamin Bx; Vitamin H1///NSC7627///NINDS_000783///OTAVA-BB 1509951///150-13-0 4-aminobenzoic acid///HMS2269E10///LABOTEST-BB LTBB000459///WT266///ACN-S002281///ACT09225///HY-B1008///NSC-7627///Tox21_111069///Tox21_201702///Tox21_300087///ANW-21255///BDBM50145829///LABOTEST-BB LT03328355///LS-873///MFCD00007894///STK397441///AKOS000118983///Tox21_111069_1///AM86626///AN-8338///AS00762///CS-4505///DB02362///MCULE-3535374816///RP20337///RP20341///TRA0043379///IDI1_000783///NCGC00091051-02///NCGC00091051-03///NCGC00091051-04///NCGC00253923-01///NCGC00259251-01///4CN-1246///AC-11504///AJ-07938///AK-41178///BC227499///KB-36496///NCI60_041683///OR033996///OR343012///AB1002526///DB-028695///Sodium Aminobenzoate (4-Aminobenzoic Acid)///ST2411106///TL8001088///TR-032893///A0269///FT-0617557///ST50632536///3297-EP2308861A1///3297-EP2308868A1///3297-EP2311809A1///6761-EP1441224A2///6761-EP2295402A2///C00568///D02456///Q-9193///48316-EP2281563A1///48316-EP2308874A1///48316-EP2311494A1///3B4-0133///I01-2046///Q-200432///T6060463///F2191-0259///4A5E7DD8-8A22-4642-86BF-05B778C0C78E///InChI=1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10///8014-65-1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.4242525,7157383,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055198669433594, 12845.7607421875), (55.365962982177734, 5319.5205078125), (55.38037109375, 5045.861328125), (56.943290710449219, 8703.447265625), (56.965808868408203, 317178.96875), (65.039512634277344, 38447.12890625), (65.240264892578125, 5125.2822265625), (66.534194946289062, 5512.9482421875), (67.042709350585938, 71469.796875), (67.055191040039062, 9133.779296875), (67.714767456054688, 6409.9560546875), (68.026542663574219, 6586.77099609375), (68.390342712402344, 5118.228515625), (68.998016357421875, 7353.31982421875), (71.38409423828125, 5852.44677734375), (74.669258117675781, 5513.0693359375), (78.03460693359375, 29741.83203125), (79.054801940917969, 8007.27197265625), (80.050361633300781, 32159.4609375), (81.070716857910156, 9036.1953125), (82.065956115722656, 69312.0546875), (83.049568176269531, 6473.8212890625), (88.5279541015625, 5250.87060546875), (91.055244445800781, 11792.2978515625), (92.050102233886719, 7447.07080078125), (92.68927001953125, 5755.42529296875), (93.0343017578125, 7482.1435546875), (94.041954040527344, 73691.3046875), (95.037254333496094, 397451.59375), (95.050102233886719, 8673.408203125), (96.021392822265625, 13922.8564453125), (96.045242309570312, 12622.384765625), (104.77851867675781, 6819.17333984375), (110.06056976318359, 2454547.25), (111.04457855224609, 417889.0), (111.06389617919922, 69091.0), (111.42147827148438, 5871.46142578125), (120.04474639892578, 33679.765625), (121.0289306640625, 80050.4375), (122.03661346435547, 124033.046875), (123.03994750976562, 30823.572265625), (124.03955841064453, 9467.6982421875), (137.05992126464844, 248825.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WGNUNYPERJMVRM-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0142619274387,"WGNUNYPERJMVRM-UHFFFAOYSA-N",133793,"CHEBI:86390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86390","A monocarboxylic acid that is acetic acid substituted by a (pyridin-3-yl) group. It is a metabolite of nicotine and other tobacco alkaloids.","C7H7NO2","HMDB01538","http://www.hmdb.ca/metabolites/HMDB01538",null,"InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",{"$nulls":5},"3-PYRIDYLACETIC-ACID",137.047678464,"3-pyridineacetic acid","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",0,1,0,108,"http://pubchem.ncbi.nlm.nih.gov/compound/108","chebi///metacyc///hmdb","3-pyridineacetic acid///3-pyridylacetic acid///501-81-5///2-(pyridin-3-yl)acetic acid///piridil///coletin///lessterol///lioxone///minedil///toneon///Piristerol///2-(3-pyridyl)acetic acid///pyridin-3-ylacetic acid///pyridine-3-acetic acid///2-pyridin-3-ylacetic acid///homonicotinic acid///3-Pyridylaceticacid///alpha-(3-Pyridyl)acetic acid///Pyridin-3-ylacetate///3-pyridylacetate///3-pyridyl acetic acid///3-Carboxymethylpyridine///a-(3-Pyridyl)acetate///2-(3-Pyridyl)acetate///NSC70769///alpha-(3-Pyridyl)acetate///2-(Pyridin-3-yl)acetate///a-(3-Pyridyl)acetic acid///(pyridin-3-yl)acetic acid///CHEBI:86390///3-Pyridineacetic acid HCl///WGNUNYPERJMVRM-UHFFFAOYSA-N///NSC 70769///NSC-70769///SBB005848///3-Pyridylaceticacidhydrochloride///13445-43-7///3-PYRIDINEACETIC ACID,SODIUM SALT (1:1)///3-Pyridinylacetic acid///3-pyridine-acetic acid///3-Pyridine acetic acid///ACMC-1ATTG///AC1Q5VJZ///(3-pyridinyl)acetic acid///pyridin-3-yl-acetic acid///3-(Carboxymethyl)pyridine///3-Pyridinylacetic acid #///AC1L18HX///AC1Q74ZD///NCIStruc1_001832",null,133793,"CHEBI:86390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86390","A monocarboxylic acid that is acetic acid substituted by a (pyridin-3-yl) group. It is a metabolite of nicotine and other tobacco alkaloids.","C7H7NO2","HMDB01538","http://www.hmdb.ca/metabolites/HMDB01538",null,"InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",{"$nulls":5},"3-PYRIDYLACETIC-ACID",137.047678464,"3-pyridineacetic acid","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",0,1,0,108,"http://pubchem.ncbi.nlm.nih.gov/compound/108","chebi///metacyc///hmdb","3-pyridineacetic acid///3-pyridylacetic acid///501-81-5///2-(pyridin-3-yl)acetic acid///piridil///coletin///lessterol///lioxone///minedil///toneon///Piristerol///2-(3-pyridyl)acetic acid///pyridin-3-ylacetic acid///pyridine-3-acetic acid///2-pyridin-3-ylacetic acid///homonicotinic acid///3-Pyridylaceticacid///alpha-(3-Pyridyl)acetic acid///Pyridin-3-ylacetate///3-pyridylacetate///3-pyridyl acetic acid///3-Carboxymethylpyridine///a-(3-Pyridyl)acetate///2-(3-Pyridyl)acetate///NSC70769///alpha-(3-Pyridyl)acetate///2-(Pyridin-3-yl)acetate///a-(3-Pyridyl)acetic acid///(pyridin-3-yl)acetic acid///CHEBI:86390///3-Pyridineacetic acid HCl///WGNUNYPERJMVRM-UHFFFAOYSA-N///NSC 70769///NSC-70769///SBB005848///3-Pyridylaceticacidhydrochloride///13445-43-7///3-PYRIDINEACETIC ACID,SODIUM SALT (1:1)///3-Pyridinylacetic acid///3-pyridine-acetic acid///3-Pyridine acetic acid///ACMC-1ATTG///AC1Q5VJZ///(3-pyridinyl)acetic acid///pyridin-3-yl-acetic acid///3-(Carboxymethyl)pyridine///3-Pyridinylacetic acid #///AC1L18HX///AC1Q74ZD///NCIStruc1_001832",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.4242525,7157383,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055198669433594, 12845.7607421875), (55.365962982177734, 5319.5205078125), (55.38037109375, 5045.861328125), (56.943290710449219, 8703.447265625), (56.965808868408203, 317178.96875), (65.039512634277344, 38447.12890625), (65.240264892578125, 5125.2822265625), (66.534194946289062, 5512.9482421875), (67.042709350585938, 71469.796875), (67.055191040039062, 9133.779296875), (67.714767456054688, 6409.9560546875), (68.026542663574219, 6586.77099609375), (68.390342712402344, 5118.228515625), (68.998016357421875, 7353.31982421875), (71.38409423828125, 5852.44677734375), (74.669258117675781, 5513.0693359375), (78.03460693359375, 29741.83203125), (79.054801940917969, 8007.27197265625), (80.050361633300781, 32159.4609375), (81.070716857910156, 9036.1953125), (82.065956115722656, 69312.0546875), (83.049568176269531, 6473.8212890625), (88.5279541015625, 5250.87060546875), (91.055244445800781, 11792.2978515625), (92.050102233886719, 7447.07080078125), (92.68927001953125, 5755.42529296875), (93.0343017578125, 7482.1435546875), (94.041954040527344, 73691.3046875), (95.037254333496094, 397451.59375), (95.050102233886719, 8673.408203125), (96.021392822265625, 13922.8564453125), (96.045242309570312, 12622.384765625), (104.77851867675781, 6819.17333984375), (110.06056976318359, 2454547.25), (111.04457855224609, 417889.0), (111.06389617919922, 69091.0), (111.42147827148438, 5871.46142578125), (120.04474639892578, 33679.765625), (121.0289306640625, 80050.4375), (122.03661346435547, 124033.046875), (123.03994750976562, 30823.572265625), (124.03955841064453, 9467.6982421875), (137.05992126464844, 248825.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SKZKKFZAGNVIMN-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0133704166809,"SKZKKFZAGNVIMN-UHFFFAOYSA-N",114151,"CHEBI:32114","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32114","The simplest member of the class of salicylamides derived from salicylic acid.","C7H7NO2","HMDB15687","http://www.hmdb.ca/metabolites/HMDB15687",null,"InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",null,"D01811","http://www.genome.jp/dbget-bin/www_bget?D01811",null,null,"SALICYLAMIDE",137.047678464,"salicylamide","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",0,1,0,5147,"http://pubchem.ncbi.nlm.nih.gov/compound/5147","chebi///msmls///wikidata///metacyc///hmdb","salicylamide///2-Hydroxybenzamide///65-45-2///o-Hydroxybenzamide///Benzamide, 2-hydroxy-///Salicylic acid amide///2-Carbamoylphenol///2-Carboxamidophenol///Algiamida///Amidosal///Dolomide///Dropsprin///Eggosalil///Flarpirina///Morsarinas///Panithal///Raspberin///Salamide///Saliamid///Saliamin///Salizell///Serramida///Algamon///Allevin///Anamid///Andasol///Novecyl///Oramid///Salamid///Salicim///Salipur///Salrin///Salymid///Acket///Afko-Sal///Amid-Sal///Benzamide, o-hydroxy-///Salicilamida///Salicilamide///Salicylamidum///Salizell (VAN)///Benesal (VAN)///OHB///Salicilamide [DCIT]///Salicilamide [Italian]///Amid kyseliny salicylove///NSC 3115///UNII-EM8BM710ZC///Salicylamidum [INN-Latin]///H.P. 34",null,114151,"CHEBI:32114","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32114","The simplest member of the class of salicylamides derived from salicylic acid.","C7H7NO2","HMDB15687","http://www.hmdb.ca/metabolites/HMDB15687",null,"InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",null,"D01811","http://www.genome.jp/dbget-bin/www_bget?D01811",null,null,"SALICYLAMIDE",137.047678464,"salicylamide","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",0,1,0,5147,"http://pubchem.ncbi.nlm.nih.gov/compound/5147","chebi///msmls///wikidata///metacyc///hmdb","salicylamide///2-Hydroxybenzamide///65-45-2///o-Hydroxybenzamide///Benzamide, 2-hydroxy-///Salicylic acid amide///2-Carbamoylphenol///2-Carboxamidophenol///Algiamida///Amidosal///Dolomide///Dropsprin///Eggosalil///Flarpirina///Morsarinas///Panithal///Raspberin///Salamide///Saliamid///Saliamin///Salizell///Serramida///Algamon///Allevin///Anamid///Andasol///Novecyl///Oramid///Salamid///Salicim///Salipur///Salrin///Salymid///Acket///Afko-Sal///Amid-Sal///Benzamide, o-hydroxy-///Salicilamida///Salicilamide///Salicylamidum///Salizell (VAN)///Benesal (VAN)///OHB///Salicilamide [DCIT]///Salicilamide [Italian]///Amid kyseliny salicylove///NSC 3115///UNII-EM8BM710ZC///Salicylamidum [INN-Latin]///H.P. 34",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.4242525,7157383,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055198669433594, 12845.7607421875), (55.365962982177734, 5319.5205078125), (55.38037109375, 5045.861328125), (56.943290710449219, 8703.447265625), (56.965808868408203, 317178.96875), (65.039512634277344, 38447.12890625), (65.240264892578125, 5125.2822265625), (66.534194946289062, 5512.9482421875), (67.042709350585938, 71469.796875), (67.055191040039062, 9133.779296875), (67.714767456054688, 6409.9560546875), (68.026542663574219, 6586.77099609375), (68.390342712402344, 5118.228515625), (68.998016357421875, 7353.31982421875), (71.38409423828125, 5852.44677734375), (74.669258117675781, 5513.0693359375), (78.03460693359375, 29741.83203125), (79.054801940917969, 8007.27197265625), (80.050361633300781, 32159.4609375), (81.070716857910156, 9036.1953125), (82.065956115722656, 69312.0546875), (83.049568176269531, 6473.8212890625), (88.5279541015625, 5250.87060546875), (91.055244445800781, 11792.2978515625), (92.050102233886719, 7447.07080078125), (92.68927001953125, 5755.42529296875), (93.0343017578125, 7482.1435546875), (94.041954040527344, 73691.3046875), (95.037254333496094, 397451.59375), (95.050102233886719, 8673.408203125), (96.021392822265625, 13922.8564453125), (96.045242309570312, 12622.384765625), (104.77851867675781, 6819.17333984375), (110.06056976318359, 2454547.25), (111.04457855224609, 417889.0), (111.06389617919922, 69091.0), (111.42147827148438, 5871.46142578125), (120.04474639892578, 33679.765625), (121.0289306640625, 80050.4375), (122.03661346435547, 124033.046875), (123.03994750976562, 30823.572265625), (124.03955841064453, 9467.6982421875), (137.05992126464844, 248825.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZPTVNYMJQHSSEA-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0220628360019,"ZPTVNYMJQHSSEA-UHFFFAOYSA-N",155910,"CHEBI:35227","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35227","A mononitrotoluene that consists of toluene bearing a nitro substituent at the 4-position.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",null,"C14394","http://www.genome.jp/dbget-bin/www_bget?C14394",null,null,"CPD-701",137.047678464,"4-NITROTOLUENE","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",0,1,0,7473,"http://pubchem.ncbi.nlm.nih.gov/compound/7473","chebi///wikidata///metacyc","4-NITROTOLUENE///1-Methyl-4-nitrobenzene///p-Nitrotoluene///99-99-0///4-Methylnitrobenzene///4-Nitrotoluol///Benzene, 1-methyl-4-nitro-///Toluene, p-nitro-///p-Methylnitrobenzene///para-Nitrotoluol///Nitrotoluene, p-///Nitrotoluene, p-isomer///NCI-C60537///Nitrotoluenos [Spanish]///NSC 9579///1-methyl-4-nitro-benzene///CCRIS 2313///CHEMBL155320///CHEBI:35227///HSDB 1158///ZPTVNYMJQHSSEA-UHFFFAOYSA-N///NCI 9579///EINECS 202-808-0///AI3-15394///DSSTox_CID_3792///DSSTox_RID_77192///DSSTox_GSID_23792///CAS-99-99-0///Nitrotoluenos///para-nitrotoluene///p-nitrophenylmethane///ACMC-209sep///AC1L1OUA///AC1Q5ASD///UNII-E88IMG14EX///WLN: WNR D1///E88IMG14EX///SCHEMBL73252///N27322_ALDRICH///MLS001055386///BIDD:ER0243///LS-5///SCHEMBL7147554///p-Nitrotoluene, liquid or solid///SCHEMBL14468668///CTK3J2825///NSC9579///2-METHYL-5-NITRO BENZENE///HMS3039N17///LABOTEST-BB LTBB002342",null,155910,"CHEBI:35227","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35227","A mononitrotoluene that consists of toluene bearing a nitro substituent at the 4-position.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",null,"C14394","http://www.genome.jp/dbget-bin/www_bget?C14394",null,null,"CPD-701",137.047678464,"4-NITROTOLUENE","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",0,1,0,7473,"http://pubchem.ncbi.nlm.nih.gov/compound/7473","chebi///wikidata///metacyc","4-NITROTOLUENE///1-Methyl-4-nitrobenzene///p-Nitrotoluene///99-99-0///4-Methylnitrobenzene///4-Nitrotoluol///Benzene, 1-methyl-4-nitro-///Toluene, p-nitro-///p-Methylnitrobenzene///para-Nitrotoluol///Nitrotoluene, p-///Nitrotoluene, p-isomer///NCI-C60537///Nitrotoluenos [Spanish]///NSC 9579///1-methyl-4-nitro-benzene///CCRIS 2313///CHEMBL155320///CHEBI:35227///HSDB 1158///ZPTVNYMJQHSSEA-UHFFFAOYSA-N///NCI 9579///EINECS 202-808-0///AI3-15394///DSSTox_CID_3792///DSSTox_RID_77192///DSSTox_GSID_23792///CAS-99-99-0///Nitrotoluenos///para-nitrotoluene///p-nitrophenylmethane///ACMC-209sep///AC1L1OUA///AC1Q5ASD///UNII-E88IMG14EX///WLN: WNR D1///E88IMG14EX///SCHEMBL73252///N27322_ALDRICH///MLS001055386///BIDD:ER0243///LS-5///SCHEMBL7147554///p-Nitrotoluene, liquid or solid///SCHEMBL14468668///CTK3J2825///NSC9579///2-METHYL-5-NITRO BENZENE///HMS3039N17///LABOTEST-BB LTBB002342",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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(120.04474639892578, 33679.765625), (121.0289306640625, 80050.4375), (122.03661346435547, 124033.046875), (123.03994750976562, 30823.572265625), (124.03955841064453, 9467.6982421875), (137.05992126464844, 248825.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QRXWMOHMRWLFEY-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.107646363955,"QRXWMOHMRWLFEY-UHFFFAOYSA-N",102629,"CHEBI:6030","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:6030","A carbohydrazide obtained by formal condensation between pyridine-4-carboxylic acid and hydrazine.","C6H7N3O","HMDB15086","http://www.hmdb.ca/metabolites/HMDB15086",null,"InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)","QRXWMOHMRWLFEY-UHFFFAOYSA-N",null,"C07054","http://www.genome.jp/dbget-bin/www_bget?C07054",null,null,"ISONIAZIDE",137.058911844,"isoniazid","InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)","QRXWMOHMRWLFEY-UHFFFAOYSA-N","InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)","QRXWMOHMRWLFEY-UHFFFAOYSA-N",0,1,0,3767,"http://pubchem.ncbi.nlm.nih.gov/compound/3767","chebi///wikidata///metacyc///hmdb","isoniazid///Isonicotinic acid hydrazide///Isonicotinohydrazide///54-85-3///Rimifon///pyridine-4-carbohydrazide///Nydrazid///Isonicotinic hydrazide///Andrazide///Cotinazin///Dinacrin///Laniazid///Neoteben///Nicizina///Nicotibina///Nicozide///Nidrazid///Pycazide///Tubazide///Ditubin///Iscotin///Isolyn///Isonex///Mybasan///Niconyl///Rimicid///Hyzyd///Isonicotinylhydrazine///Antimicina///Atcotibine///Chemiazid///Hidranizil///Hidrasonil///Isobicina///Isocidene///Isoniacid///Isoniazide///Isonicotan///Isonicotil///Isonidrin///Isonikazid///Isonindon///Isonizide///Isotebezid///Neumandin///Pyricidin///Pyrizidin///Stanozide///Tubilysin///Armazide",null,102629,"CHEBI:6030","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:6030","A carbohydrazide obtained by formal condensation between pyridine-4-carboxylic acid and hydrazine.","C6H7N3O","HMDB15086","http://www.hmdb.ca/metabolites/HMDB15086",null,"InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)","QRXWMOHMRWLFEY-UHFFFAOYSA-N",null,"C07054","http://www.genome.jp/dbget-bin/www_bget?C07054",null,null,"ISONIAZIDE",137.058911844,"isoniazid","InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)","QRXWMOHMRWLFEY-UHFFFAOYSA-N","InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)","QRXWMOHMRWLFEY-UHFFFAOYSA-N",0,1,0,3767,"http://pubchem.ncbi.nlm.nih.gov/compound/3767","chebi///wikidata///metacyc///hmdb","isoniazid///Isonicotinic acid hydrazide///Isonicotinohydrazide///54-85-3///Rimifon///pyridine-4-carbohydrazide///Nydrazid///Isonicotinic hydrazide///Andrazide///Cotinazin///Dinacrin///Laniazid///Neoteben///Nicizina///Nicotibina///Nicozide///Nidrazid///Pycazide///Tubazide///Ditubin///Iscotin///Isolyn///Isonex///Mybasan///Niconyl///Rimicid///Hyzyd///Isonicotinylhydrazine///Antimicina///Atcotibine///Chemiazid///Hidranizil///Hidrasonil///Isobicina///Isocidene///Isoniacid///Isoniazide///Isonicotan///Isonicotil///Isonidrin///Isonikazid///Isonindon///Isonizide///Isotebezid///Neumandin///Pyricidin///Pyrizidin///Stanozide///Tubilysin///Armazide",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.4242525,7157383,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055198669433594, 12845.7607421875), (55.365962982177734, 5319.5205078125), (55.38037109375, 5045.861328125), (56.943290710449219, 8703.447265625), (56.965808868408203, 317178.96875), (65.039512634277344, 38447.12890625), (65.240264892578125, 5125.2822265625), (66.534194946289062, 5512.9482421875), (67.042709350585938, 71469.796875), (67.055191040039062, 9133.779296875), (67.714767456054688, 6409.9560546875), (68.026542663574219, 6586.77099609375), (68.390342712402344, 5118.228515625), (68.998016357421875, 7353.31982421875), (71.38409423828125, 5852.44677734375), (74.669258117675781, 5513.0693359375), (78.03460693359375, 29741.83203125), (79.054801940917969, 8007.27197265625), (80.050361633300781, 32159.4609375), (81.070716857910156, 9036.1953125), (82.065956115722656, 69312.0546875), (83.049568176269531, 6473.8212890625), (88.5279541015625, 5250.87060546875), (91.055244445800781, 11792.2978515625), (92.050102233886719, 7447.07080078125), (92.68927001953125, 5755.42529296875), (93.0343017578125, 7482.1435546875), (94.041954040527344, 73691.3046875), (95.037254333496094, 397451.59375), (95.050102233886719, 8673.408203125), (96.021392822265625, 13922.8564453125), (96.045242309570312, 12622.384765625), (104.77851867675781, 6819.17333984375), (110.06056976318359, 2454547.25), (111.04457855224609, 417889.0), (111.06389617919922, 69091.0), (111.42147827148438, 5871.46142578125), (120.04474639892578, 33679.765625), (121.0289306640625, 80050.4375), (122.03661346435547, 124033.046875), (123.03994750976562, 30823.572265625), (124.03955841064453, 9467.6982421875), (137.05992126464844, 248825.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZLWYEPMDOUQDBW-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.115869042419,"ZLWYEPMDOUQDBW-UHFFFAOYSA-N",154923,"CHEBI:74514","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74514","A  monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 6-aminonicotinic acid with ammonia. An inhibitor of the NADP+-dependent enzyme, 6-phosphogluconate dehydrogenase, it interferes with glycolysis, resulting in ATP depletion and synergizes with DNA-crosslinking chemotherapy drugs, such as cisplatin, in killing cancer cells.","C6H7N3O",{"$nulls":3},"InChI=1S/C6H7N3O/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,7,9)(H2,8,10)","ZLWYEPMDOUQDBW-UHFFFAOYSA-N",{"$nulls":5},"CPD-9571",137.058911844,"6-aminonicotinamide","InChI=1S/C6H7N3O/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,7,9)(H2,8,10)","ZLWYEPMDOUQDBW-UHFFFAOYSA-N","InChI=1S/C6H7N3O/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,7,9)(H2,8,10)","ZLWYEPMDOUQDBW-UHFFFAOYSA-N",0,1,0,9500,"http://pubchem.ncbi.nlm.nih.gov/compound/9500","chebi///metacyc","6-aminonicotinamide///329-89-5///6-Aminopyridine-3-carboxamide///2-Amino-5-carbamoylpyridine///6-amino-3-pyridinecarboxamide///6-Aminonicotinic acid amide///3-PYRIDINECARBOXAMIDE, 6-AMINO-///Aminonicotinamide///6-Aminonikotinsaeureamid///Nicotinamide, 6-amino-///FDA 0121///6-Amino-nicotinsaeureamid///NSC 21206///SR 4388///6-AN///NSC21206///U-8774///6-ANA///CCRIS 7679///CHEBI:74514///6-Aminonikotinsaeureamid [German]///ZLWYEPMDOUQDBW-UHFFFAOYSA-N///EINECS 206-349-7///BRN 0116042///ST076851///AI3-50770///6-Aminonitoinamide///6-amino-nicotinamide///6-Amino nicotinamide///ACMC-1CRSU///Spectrum2_001709///Spectrum3_001976///UNII-D6FNW67F2B///Aminonicotinamide (Related)///NCIMech_000769///WLN: T6NJ BZ EVZ///AC1L1T6M///AC1Q4ZC9///D6FNW67F2B///DSSTox_CID_30043///DSSTox_GSID_51446///A68203_ALDRICH///BSPBio_003576///MLS002207034///2-Aminopyridine-5-carboxamide///SCHEMBL105510///SPECTRUM1505315///SPBio_001698///6-azanylpyridine-3-carboxamide///CHEMBL1324108",null,154923,"CHEBI:74514","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74514","A  monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 6-aminonicotinic acid with ammonia. An inhibitor of the NADP+-dependent enzyme, 6-phosphogluconate dehydrogenase, it interferes with glycolysis, resulting in ATP depletion and synergizes with DNA-crosslinking chemotherapy drugs, such as cisplatin, in killing cancer cells.","C6H7N3O",{"$nulls":3},"InChI=1S/C6H7N3O/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,7,9)(H2,8,10)","ZLWYEPMDOUQDBW-UHFFFAOYSA-N",{"$nulls":5},"CPD-9571",137.058911844,"6-aminonicotinamide","InChI=1S/C6H7N3O/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,7,9)(H2,8,10)","ZLWYEPMDOUQDBW-UHFFFAOYSA-N","InChI=1S/C6H7N3O/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,7,9)(H2,8,10)","ZLWYEPMDOUQDBW-UHFFFAOYSA-N",0,1,0,9500,"http://pubchem.ncbi.nlm.nih.gov/compound/9500","chebi///metacyc","6-aminonicotinamide///329-89-5///6-Aminopyridine-3-carboxamide///2-Amino-5-carbamoylpyridine///6-amino-3-pyridinecarboxamide///6-Aminonicotinic acid amide///3-PYRIDINECARBOXAMIDE, 6-AMINO-///Aminonicotinamide///6-Aminonikotinsaeureamid///Nicotinamide, 6-amino-///FDA 0121///6-Amino-nicotinsaeureamid///NSC 21206///SR 4388///6-AN///NSC21206///U-8774///6-ANA///CCRIS 7679///CHEBI:74514///6-Aminonikotinsaeureamid [German]///ZLWYEPMDOUQDBW-UHFFFAOYSA-N///EINECS 206-349-7///BRN 0116042///ST076851///AI3-50770///6-Aminonitoinamide///6-amino-nicotinamide///6-Amino nicotinamide///ACMC-1CRSU///Spectrum2_001709///Spectrum3_001976///UNII-D6FNW67F2B///Aminonicotinamide (Related)///NCIMech_000769///WLN: T6NJ BZ EVZ///AC1L1T6M///AC1Q4ZC9///D6FNW67F2B///DSSTox_CID_30043///DSSTox_GSID_51446///A68203_ALDRICH///BSPBio_003576///MLS002207034///2-Aminopyridine-5-carboxamide///SCHEMBL105510///SPECTRUM1505315///SPBio_001698///6-azanylpyridine-3-carboxamide///CHEMBL1324108",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.4242525,7157383,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055198669433594, 12845.7607421875), (55.365962982177734, 5319.5205078125), (55.38037109375, 5045.861328125), (56.943290710449219, 8703.447265625), (56.965808868408203, 317178.96875), (65.039512634277344, 38447.12890625), (65.240264892578125, 5125.2822265625), (66.534194946289062, 5512.9482421875), (67.042709350585938, 71469.796875), (67.055191040039062, 9133.779296875), (67.714767456054688, 6409.9560546875), (68.026542663574219, 6586.77099609375), (68.390342712402344, 5118.228515625), (68.998016357421875, 7353.31982421875), (71.38409423828125, 5852.44677734375), (74.669258117675781, 5513.0693359375), (78.03460693359375, 29741.83203125), (79.054801940917969, 8007.27197265625), (80.050361633300781, 32159.4609375), (81.070716857910156, 9036.1953125), (82.065956115722656, 69312.0546875), (83.049568176269531, 6473.8212890625), (88.5279541015625, 5250.87060546875), (91.055244445800781, 11792.2978515625), (92.050102233886719, 7447.07080078125), (92.68927001953125, 5755.42529296875), (93.0343017578125, 7482.1435546875), (94.041954040527344, 73691.3046875), (95.037254333496094, 397451.59375), (95.050102233886719, 8673.408203125), (96.021392822265625, 13922.8564453125), (96.045242309570312, 12622.384765625), (104.77851867675781, 6819.17333984375), (110.06056976318359, 2454547.25), (111.04457855224609, 417889.0), (111.06389617919922, 69091.0), (111.42147827148438, 5871.46142578125), (120.04474639892578, 33679.765625), (121.0289306640625, 80050.4375), (122.03661346435547, 124033.046875), (123.03994750976562, 30823.572265625), (124.03955841064453, 9467.6982421875), (137.05992126464844, 248825.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NHVRIDDXGZPJTJ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0652968632457,"NHVRIDDXGZPJTJ-UHFFFAOYSA-N",80830,{"$nulls":3},"C4H12NO2P",{"$nulls":3},"InChI=1S/C4H12NO2P/c1-8(6,7)4-2-3-5/h2-5H2,1H3,(H,6,7)","NHVRIDDXGZPJTJ-UHFFFAOYSA-N",{"$nulls":5},"3-AMINOPROPYL-METHYL-PHOSPHINATE",137.060565254,"3-Apmpa","InChI=1S/C4H12NO2P/c1-8(6,7)4-2-3-5/h2-5H2,1H3,(H,6,7)","NHVRIDDXGZPJTJ-UHFFFAOYSA-N","InChI=1S/C4H12NO2P/c1-8(6,7)4-2-3-5/h2-5H2,1H3,(H,6,7)","NHVRIDDXGZPJTJ-UHFFFAOYSA-N",0,1,0,5230,"http://pubchem.ncbi.nlm.nih.gov/compound/5230","wikidata///metacyc","3-Apmpa///skf-97541///3-aminopropyl(methyl)phosphinic Acid///SK&F 97541///CGP 35024///127729-35-5///(3-ammoniopropyl)methylphosphinate///SKF 97541///CHEMBL112710///SKF 97541 hydrochloride///CGP35024///CGP-35024///SKF-97,541///(3-(Aminopropyl)methyl)phosphinic acid///Phosphinic acid, (3-(aminopropyl)methyl)-///Tocris-0379///Lopac-A-196///AC1L1JVX///Biomol-NT_000257///AC1Q6RJ4///Lopac0_000098///C4H12NO2P///SCHEMBL341867///BPBio1_001014///GTPL1080///STOCK2S-60545///BDBM24185///3-aminopropylmethylphosphinic acid///NHVRIDDXGZPJTJ-UHFFFAOYSA-N///KST-1A1032///3-aminopropyl-methylphosphinic acid///(3-aminopropyl)methylphosphinic acid///AR-1A3920///DNC014555///PDSP1_001483///PDSP2_001467///STK538161///ZINC20028798///3-aminopropylphosphinic derivative, 2///AKOS005468710///(3-aminopropyl)(methyl)phosphinic acid///CCG-204193///MCULE-1158131505///NCGC00015015-01///NCGC00015015-02///NCGC00015015-03///NCGC00015015-04///NCGC00015015-05///NCGC00024562-01///NCGC00024562-02",null,80830,{"$nulls":3},"C4H12NO2P",{"$nulls":3},"InChI=1S/C4H12NO2P/c1-8(6,7)4-2-3-5/h2-5H2,1H3,(H,6,7)","NHVRIDDXGZPJTJ-UHFFFAOYSA-N",{"$nulls":5},"3-AMINOPROPYL-METHYL-PHOSPHINATE",137.060565254,"3-Apmpa","InChI=1S/C4H12NO2P/c1-8(6,7)4-2-3-5/h2-5H2,1H3,(H,6,7)","NHVRIDDXGZPJTJ-UHFFFAOYSA-N","InChI=1S/C4H12NO2P/c1-8(6,7)4-2-3-5/h2-5H2,1H3,(H,6,7)","NHVRIDDXGZPJTJ-UHFFFAOYSA-N",0,1,0,5230,"http://pubchem.ncbi.nlm.nih.gov/compound/5230","wikidata///metacyc","3-Apmpa///skf-97541///3-aminopropyl(methyl)phosphinic Acid///SK&F 97541///CGP 35024///127729-35-5///(3-ammoniopropyl)methylphosphinate///SKF 97541///CHEMBL112710///SKF 97541 hydrochloride///CGP35024///CGP-35024///SKF-97,541///(3-(Aminopropyl)methyl)phosphinic acid///Phosphinic acid, (3-(aminopropyl)methyl)-///Tocris-0379///Lopac-A-196///AC1L1JVX///Biomol-NT_000257///AC1Q6RJ4///Lopac0_000098///C4H12NO2P///SCHEMBL341867///BPBio1_001014///GTPL1080///STOCK2S-60545///BDBM24185///3-aminopropylmethylphosphinic acid///NHVRIDDXGZPJTJ-UHFFFAOYSA-N///KST-1A1032///3-aminopropyl-methylphosphinic acid///(3-aminopropyl)methylphosphinic acid///AR-1A3920///DNC014555///PDSP1_001483///PDSP2_001467///STK538161///ZINC20028798///3-aminopropylphosphinic derivative, 2///AKOS005468710///(3-aminopropyl)(methyl)phosphinic acid///CCG-204193///MCULE-1158131505///NCGC00015015-01///NCGC00015015-02///NCGC00015015-03///NCGC00015015-04///NCGC00015015-05///NCGC00024562-01///NCGC00024562-02",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.4242525,7157383,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055198669433594, 12845.7607421875), (55.365962982177734, 5319.5205078125), (55.38037109375, 5045.861328125), (56.943290710449219, 8703.447265625), (56.965808868408203, 317178.96875), (65.039512634277344, 38447.12890625), (65.240264892578125, 5125.2822265625), (66.534194946289062, 5512.9482421875), (67.042709350585938, 71469.796875), (67.055191040039062, 9133.779296875), (67.714767456054688, 6409.9560546875), (68.026542663574219, 6586.77099609375), (68.390342712402344, 5118.228515625), (68.998016357421875, 7353.31982421875), (71.38409423828125, 5852.44677734375), (74.669258117675781, 5513.0693359375), (78.03460693359375, 29741.83203125), (79.054801940917969, 8007.27197265625), (80.050361633300781, 32159.4609375), (81.070716857910156, 9036.1953125), (82.065956115722656, 69312.0546875), (83.049568176269531, 6473.8212890625), (88.5279541015625, 5250.87060546875), (91.055244445800781, 11792.2978515625), (92.050102233886719, 7447.07080078125), (92.68927001953125, 5755.42529296875), (93.0343017578125, 7482.1435546875), (94.041954040527344, 73691.3046875), (95.037254333496094, 397451.59375), (95.050102233886719, 8673.408203125), (96.021392822265625, 13922.8564453125), (96.045242309570312, 12622.384765625), (104.77851867675781, 6819.17333984375), (110.06056976318359, 2454547.25), (111.04457855224609, 417889.0), (111.06389617919922, 69091.0), (111.42147827148438, 5871.46142578125), (120.04474639892578, 33679.765625), (121.0289306640625, 80050.4375), (122.03661346435547, 124033.046875), (123.03994750976562, 30823.572265625), (124.03955841064453, 9467.6982421875), (137.05992126464844, 248825.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MJHPFRRMGOFOJL-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00999230789622,"MJHPFRRMGOFOJL-UHFFFAOYSA-N",166528,null,null,"No description","C2H4N2O4",{"$nulls":3},"InChI=1S/C2H4N2O4/c5-2(6)1-3-4(7)8/h3H,1H2,(H,5,6)","MJHPFRRMGOFOJL-UHFFFAOYSA-N",{"$nulls":6},120.017106608,"Untitled","InChI=1S/C2H4N2O4/c5-2(6)1-3-4(7)8/h3H,1H2,(H,5,6)","MJHPFRRMGOFOJL-UHFFFAOYSA-N","InChI=1S/C2H4N2O4/c5-2(6)1-3-4(7)8/h3H,1H2,(H,5,6)","MJHPFRRMGOFOJL-UHFFFAOYSA-N",0,0,0,{"$nulls":5},166528,null,null,"No description","C2H4N2O4",{"$nulls":3},"InChI=1S/C2H4N2O4/c5-2(6)1-3-4(7)8/h3H,1H2,(H,5,6)","MJHPFRRMGOFOJL-UHFFFAOYSA-N",{"$nulls":6},120.017106608,"Untitled","InChI=1S/C2H4N2O4/c5-2(6)1-3-4(7)8/h3H,1H2,(H,5,6)","MJHPFRRMGOFOJL-UHFFFAOYSA-N","InChI=1S/C2H4N2O4/c5-2(6)1-3-4(7)8/h3H,1H2,(H,5,6)","MJHPFRRMGOFOJL-UHFFFAOYSA-N",0,0,0,{"$nulls":5},704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.4242525,7157383,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055198669433594, 12845.7607421875), (55.365962982177734, 5319.5205078125), (55.38037109375, 5045.861328125), (56.943290710449219, 8703.447265625), (56.965808868408203, 317178.96875), (65.039512634277344, 38447.12890625), (65.240264892578125, 5125.2822265625), (66.534194946289062, 5512.9482421875), (67.042709350585938, 71469.796875), (67.055191040039062, 9133.779296875), (67.714767456054688, 6409.9560546875), (68.026542663574219, 6586.77099609375), (68.390342712402344, 5118.228515625), (68.998016357421875, 7353.31982421875), (71.38409423828125, 5852.44677734375), (74.669258117675781, 5513.0693359375), (78.03460693359375, 29741.83203125), (79.054801940917969, 8007.27197265625), (80.050361633300781, 32159.4609375), (81.070716857910156, 9036.1953125), (82.065956115722656, 69312.0546875), (83.049568176269531, 6473.8212890625), (88.5279541015625, 5250.87060546875), (91.055244445800781, 11792.2978515625), (92.050102233886719, 7447.07080078125), (92.68927001953125, 5755.42529296875), (93.0343017578125, 7482.1435546875), (94.041954040527344, 73691.3046875), (95.037254333496094, 397451.59375), (95.050102233886719, 8673.408203125), (96.021392822265625, 13922.8564453125), (96.045242309570312, 12622.384765625), (104.77851867675781, 6819.17333984375), (110.06056976318359, 2454547.25), (111.04457855224609, 417889.0), (111.06389617919922, 69091.0), (111.42147827148438, 5871.46142578125), (120.04474639892578, 33679.765625), (121.0289306640625, 80050.4375), (122.03661346435547, 124033.046875), (123.03994750976562, 30823.572265625), (124.03955841064453, 9467.6982421875), (137.05992126464844, 248825.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HXJUTPCZVOIRIF-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.014529235932,"HXJUTPCZVOIRIF-UHFFFAOYSA-N",45561,"CHEBI:74794","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74794","A member of the class of tetrahydrothiophenes that is tetrahydrothiophene in which the sulfur has been oxidised to give the corresponding sulfone. A colourless, high-boiling (285C) liquid that is miscible with both water and hydrocarbons, it is used as an industrial solvent, particularly for the purification of hydrocarbon mixtures by liquid-vapour extraction.","C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",{"$nulls":5},"CPD-3747",120.024500496,"SULFOLANE","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",0,1,0,31347,"http://pubchem.ncbi.nlm.nih.gov/compound/31347","chebi///wikidata///metacyc","SULFOLANE///Tetramethylene sulfone///126-33-0///Tetrahydrothiophene 1,1-dioxide///Sulpholane///Sulfolan///Sulphoxaline///1,1-Dioxothiolan///Dioxothiolan///Sulfalone///Thiophan sulfone///Bondelane A///Bondolane A///Thiophane dioxide///Thiacyclopentane dioxide///Cyclotetramethylene sulfone///Tetrahydrothiophene dioxide///Thiolane-1,1-dioxide///Dihydrobutadiene sulfone///Thiophene, tetrahydro-, 1,1-dioxide///Cyclic tetramethylene sulfone///1,1-Dioxidetetrahydrothiophene///thiolane 1,1-dioxide///1,1-Dioxidetetrahydrothiofuran///Dihydrobutadiene sulphone///Tetrahydrothiophene 1-dioxide///Thiocyclopentane-1,1-dioxide///2,3,4,5-Tetrahydrothiophene-1,1-dioxide///NSC 46443///1??-thiolane-1,1-dione///UNII-Y5L06AH4G5///C4H8O2S///Tetrahydrothiofen-1,1-dioxid///CCRIS 2310///HSDB 122///CHEBI:74794///HXJUTPCZVOIRIF-UHFFFAOYSA-N///EINECS 204-783-1///SBB057389///thiolane-1,1-dione///Tetrahydrothiofen-1,1-dioxid [Czech]///TETRAHYDROTHIOPHENE-1,1-DIOXIDE///BRN 0107765///AI3-09541///sulpholan///tetramethylenesulfone///tetramethylenesulphone///tetramethylene-sulfone///tetramethylene sulphone///Thiophane 1,1-dioxide///ACMC-1CMZQ///AC1Q6YTQ///WLN: T5SWTJ///DSSTox_CID_7037///AC1L1LG5///AC1Q1I4D///DSSTox_RID_78286///DSSTox_GSID_27037///SCHEMBL14301///1|E?-thiolane-1,1-dione///T22209_ALDRICH///KSC490Q3R///Tetrahydothiophene-1,1-dioxide///tetrahydrothiophen-1,1-dioxide///Y5L06AH4G5///1,1-Dioxide tetrahydrothiofuran///Jsp001679///CHEMBL3186899///(CH2)4SO2///88965_FLUKA///CTK3J0838///tetra-hydrothiophene-1,1-dioxide///tetrahydro-thiophene-1,1-dioxide///Tetrahydrothiophene, 1,1-dioxide///BB_SC-6657///EBD38266///NSC46443///ZINC3860777///Thiophene, 1,1-dioxide-tetrahydro-///Thiophene,tetrahydro-, 1,1-dioxide///Tox21_200628///ANW-18925///MFCD00005484///NSC-46443///STL268898///ZINC03860777///1-oxo-1|E4-thiolan-1-ium-1-olate///AKOS002676003///AKOS015955444///MCULE-3506686856///NE10398///RP19381///TRA0036185///2,4,5-Tetrahydrothiophene-1,1-dioxide///NCGC00248771-01///NCGC00258182-01///AN-22976///BC200816///CAS-126-33-0///HE027259///HE304522///KB-60651///R591///SC-46369///AB1003528///DB-038059///LS-153187///TR-003859///FT-0689267///ST50998869///EN300-18394///7668-EP2269986A1///7668-EP2269993A1///7668-EP2270002A1///7668-EP2270113A1///7668-EP2272832A1///7668-EP2272849A1///7668-EP2272935A1///7668-EP2275407A1///7668-EP2275414A1///7668-EP2289897A1///7668-EP2292596A2///7668-EP2292597A1///7668-EP2295399A2///7668-EP2298763A1///7668-EP2298772A1///7668-EP2301924A1///7668-EP2305651A1///7668-EP2305667A2///7668-EP2305685A1///7668-EP2305686A1///7668-EP2308838A1///7668-EP2308839A1///7668-EP2308854A1///7668-EP2308867A2///7668-EP2308870A2///7668-EP2309584A1///7668-EP2371797A1///7668-EP2371798A1///7668-EP2371800A1///7668-EP2371804A1///7668-EP2377842A1///7668-EP2380568A1///12641-EP2295402A2///12641-EP2308840A1///12641-EP2316831A1///25535-EP2277868A1///25535-EP2277869A1///25535-EP2277870A1///25535-EP2292608A1///25535-EP2298769A1///25535-EP2308857A1///25535-EP2308878A2///25535-EP2314580A1///25827-EP2272517A1///25827-EP2298746A1///25827-EP2305250A1///25827-EP2305682A1///25827-EP2308879A1///25827-EP2315303A1///5-17-01-00039 (Beilstein Handbook Reference)///3B4-1248///I09-1620///W-108395///F1294-0027///Tetrahydrothiophene 1,1-dioxide; Tetramethylene sulfone///Tetramethylene sulfone; Tetrahydrothiophene 1,1-dioxide///InChI=1/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H///208252-54-4",null,45561,"CHEBI:74794","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74794","A member of the class of tetrahydrothiophenes that is tetrahydrothiophene in which the sulfur has been oxidised to give the corresponding sulfone. A colourless, high-boiling (285C) liquid that is miscible with both water and hydrocarbons, it is used as an industrial solvent, particularly for the purification of hydrocarbon mixtures by liquid-vapour extraction.","C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",{"$nulls":5},"CPD-3747",120.024500496,"SULFOLANE","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",0,1,0,31347,"http://pubchem.ncbi.nlm.nih.gov/compound/31347","chebi///wikidata///metacyc","SULFOLANE///Tetramethylene sulfone///126-33-0///Tetrahydrothiophene 1,1-dioxide///Sulpholane///Sulfolan///Sulphoxaline///1,1-Dioxothiolan///Dioxothiolan///Sulfalone///Thiophan sulfone///Bondelane A///Bondolane A///Thiophane dioxide///Thiacyclopentane dioxide///Cyclotetramethylene sulfone///Tetrahydrothiophene dioxide///Thiolane-1,1-dioxide///Dihydrobutadiene sulfone///Thiophene, tetrahydro-, 1,1-dioxide///Cyclic tetramethylene sulfone///1,1-Dioxidetetrahydrothiophene///thiolane 1,1-dioxide///1,1-Dioxidetetrahydrothiofuran///Dihydrobutadiene sulphone///Tetrahydrothiophene 1-dioxide///Thiocyclopentane-1,1-dioxide///2,3,4,5-Tetrahydrothiophene-1,1-dioxide///NSC 46443///1??-thiolane-1,1-dione///UNII-Y5L06AH4G5///C4H8O2S///Tetrahydrothiofen-1,1-dioxid///CCRIS 2310///HSDB 122///CHEBI:74794///HXJUTPCZVOIRIF-UHFFFAOYSA-N///EINECS 204-783-1///SBB057389///thiolane-1,1-dione///Tetrahydrothiofen-1,1-dioxid [Czech]///TETRAHYDROTHIOPHENE-1,1-DIOXIDE///BRN 0107765///AI3-09541///sulpholan///tetramethylenesulfone///tetramethylenesulphone///tetramethylene-sulfone///tetramethylene sulphone///Thiophane 1,1-dioxide///ACMC-1CMZQ///AC1Q6YTQ///WLN: T5SWTJ///DSSTox_CID_7037///AC1L1LG5///AC1Q1I4D///DSSTox_RID_78286///DSSTox_GSID_27037///SCHEMBL14301///1|E?-thiolane-1,1-dione///T22209_ALDRICH///KSC490Q3R///Tetrahydothiophene-1,1-dioxide///tetrahydrothiophen-1,1-dioxide///Y5L06AH4G5///1,1-Dioxide tetrahydrothiofuran///Jsp001679///CHEMBL3186899///(CH2)4SO2///88965_FLUKA///CTK3J0838///tetra-hydrothiophene-1,1-dioxide///tetrahydro-thiophene-1,1-dioxide///Tetrahydrothiophene, 1,1-dioxide///BB_SC-6657///EBD38266///NSC46443///ZINC3860777///Thiophene, 1,1-dioxide-tetrahydro-///Thiophene,tetrahydro-, 1,1-dioxide///Tox21_200628///ANW-18925///MFCD00005484///NSC-46443///STL268898///ZINC03860777///1-oxo-1|E4-thiolan-1-ium-1-olate///AKOS002676003///AKOS015955444///MCULE-3506686856///NE10398///RP19381///TRA0036185///2,4,5-Tetrahydrothiophene-1,1-dioxide///NCGC00248771-01///NCGC00258182-01///AN-22976///BC200816///CAS-126-33-0///HE027259///HE304522///KB-60651///R591///SC-46369///AB1003528///DB-038059///LS-153187///TR-003859///FT-0689267///ST50998869///EN300-18394///7668-EP2269986A1///7668-EP2269993A1///7668-EP2270002A1///7668-EP2270113A1///7668-EP2272832A1///7668-EP2272849A1///7668-EP2272935A1///7668-EP2275407A1///7668-EP2275414A1///7668-EP2289897A1///7668-EP2292596A2///7668-EP2292597A1///7668-EP2295399A2///7668-EP2298763A1///7668-EP2298772A1///7668-EP2301924A1///7668-EP2305651A1///7668-EP2305667A2///7668-EP2305685A1///7668-EP2305686A1///7668-EP2308838A1///7668-EP2308839A1///7668-EP2308854A1///7668-EP2308867A2///7668-EP2308870A2///7668-EP2309584A1///7668-EP2371797A1///7668-EP2371798A1///7668-EP2371800A1///7668-EP2371804A1///7668-EP2377842A1///7668-EP2380568A1///12641-EP2295402A2///12641-EP2308840A1///12641-EP2316831A1///25535-EP2277868A1///25535-EP2277869A1///25535-EP2277870A1///25535-EP2292608A1///25535-EP2298769A1///25535-EP2308857A1///25535-EP2308878A2///25535-EP2314580A1///25827-EP2272517A1///25827-EP2298746A1///25827-EP2305250A1///25827-EP2305682A1///25827-EP2308879A1///25827-EP2315303A1///5-17-01-00039 (Beilstein Handbook Reference)///3B4-1248///I09-1620///W-108395///F1294-0027///Tetrahydrothiophene 1,1-dioxide; Tetramethylene sulfone///Tetramethylene sulfone; Tetrahydrothiophene 1,1-dioxide///InChI=1/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H///208252-54-4",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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[138,3.4242525,7157383,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055198669433594, 12845.7607421875), (55.365962982177734, 5319.5205078125), (55.38037109375, 5045.861328125), (56.943290710449219, 8703.447265625), (56.965808868408203, 317178.96875), (65.039512634277344, 38447.12890625), (65.240264892578125, 5125.2822265625), (66.534194946289062, 5512.9482421875), (67.042709350585938, 71469.796875), (67.055191040039062, 9133.779296875), (67.714767456054688, 6409.9560546875), (68.026542663574219, 6586.77099609375), (68.390342712402344, 5118.228515625), (68.998016357421875, 7353.31982421875), (71.38409423828125, 5852.44677734375), (74.669258117675781, 5513.0693359375), (78.03460693359375, 29741.83203125), (79.054801940917969, 8007.27197265625), (80.050361633300781, 32159.4609375), (81.070716857910156, 9036.1953125), (82.065956115722656, 69312.0546875), (83.049568176269531, 6473.8212890625), (88.5279541015625, 5250.87060546875), (91.055244445800781, 11792.2978515625), (92.050102233886719, 7447.07080078125), (92.68927001953125, 5755.42529296875), (93.0343017578125, 7482.1435546875), (94.041954040527344, 73691.3046875), (95.037254333496094, 397451.59375), (95.050102233886719, 8673.408203125), (96.021392822265625, 13922.8564453125), (96.045242309570312, 12622.384765625), (104.77851867675781, 6819.17333984375), (110.06056976318359, 2454547.25), (111.04457855224609, 417889.0), (111.06389617919922, 69091.0), (111.42147827148438, 5871.46142578125), (120.04474639892578, 33679.765625), (121.0289306640625, 80050.4375), (122.03661346435547, 124033.046875), (123.03994750976562, 30823.572265625), (124.03955841064453, 9467.6982421875), (137.05992126464844, 248825.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CAOMCZAIALVUPA-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.014529235932,"CAOMCZAIALVUPA-UHFFFAOYSA-N",13783,"CHEBI:49016///CHEBI:1438","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49016///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:1438","A thia fatty acid anion that is the conjugate base of 3-(methylthio)propionic acid.///A thia fatty acid acid consisting of propionic acid with a methylthio substituent at the 3-position; an intermediate in mammalian methionine metabolism in vitro. The simplest known phytotoxin, it is a blight-inducing toxin produced by the cassava pathogen Xanthomonas campestris manihotis.","C4H8O2S","HMDB01527","http://www.hmdb.ca/metabolites/HMDB01527",null,"InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",null,"C08276","http://www.genome.jp/dbget-bin/www_bget?C08276","LMFA01130006","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01130006","CPD-7672",120.024500496,"3-(Methylthio)propionic acid","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",0,1,0,563,"http://pubchem.ncbi.nlm.nih.gov/compound/563","chebi///lipidmaps///metacyc///hmdb","3-(Methylthio)propionic acid///4-Thiapentanoic acid///646-01-5///3-methylthiopropionate///3-methylthiopropionic acid///3-Methylmercaptopropionic Acid///4-Thiapentanoate///3-(Methylsulfanyl)propanoic acid///3-(methylthio)propionate///3-methyl-thiopropionic acid///3-(methylsulfanyl)propanoate///3-(Methylthio)propanoic acid///3-methylsulfanylpropanoic acid///CHEBI:1438///3-Methylsulfanyl-Propionic Acid///Propanoic acid, 3-(methylthio)-///Propionic acid, 3-(methylthio)-///CAOMCZAIALVUPA-UHFFFAOYSA-N///3-(methyl-sulfanyl)-propanoic acid///T5887708///AC1Q4HDY///ACMC-209nn8///3(methylthio)propanoic acid///AC1L19IM///AC1Q5WG3///UNII-F523ALI47D///KSC498A3D///SCHEMBL342851///CHEMBL116212///F523ALI47D///Propanoic acid,3-(methylthio)-///CTK3J8031///HMDB01527///3-(Methylmercapto)propionic Acid///3-(Methylsulfanyl)propanoic acid #///ZINC1531044///EINECS 211-460-9///ANW-34914///AR-1G4753///LMFA01130006///AKOS000202219///MCULE-9550032941///VZ26103///AN-47076///OR021638///TL8004599///FT-0613814///M0811///C08276",null,13783,"CHEBI:49016///CHEBI:1438","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49016///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:1438","A thia fatty acid anion that is the conjugate base of 3-(methylthio)propionic acid.///A thia fatty acid acid consisting of propionic acid with a methylthio substituent at the 3-position; an intermediate in mammalian methionine metabolism in vitro. The simplest known phytotoxin, it is a blight-inducing toxin produced by the cassava pathogen Xanthomonas campestris manihotis.","C4H8O2S","HMDB01527","http://www.hmdb.ca/metabolites/HMDB01527",null,"InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",null,"C08276","http://www.genome.jp/dbget-bin/www_bget?C08276","LMFA01130006","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01130006","CPD-7672",120.024500496,"3-(Methylthio)propionic acid","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",0,1,0,563,"http://pubchem.ncbi.nlm.nih.gov/compound/563","chebi///lipidmaps///metacyc///hmdb","3-(Methylthio)propionic acid///4-Thiapentanoic acid///646-01-5///3-methylthiopropionate///3-methylthiopropionic acid///3-Methylmercaptopropionic Acid///4-Thiapentanoate///3-(Methylsulfanyl)propanoic acid///3-(methylthio)propionate///3-methyl-thiopropionic acid///3-(methylsulfanyl)propanoate///3-(Methylthio)propanoic acid///3-methylsulfanylpropanoic acid///CHEBI:1438///3-Methylsulfanyl-Propionic Acid///Propanoic acid, 3-(methylthio)-///Propionic acid, 3-(methylthio)-///CAOMCZAIALVUPA-UHFFFAOYSA-N///3-(methyl-sulfanyl)-propanoic acid///T5887708///AC1Q4HDY///ACMC-209nn8///3(methylthio)propanoic acid///AC1L19IM///AC1Q5WG3///UNII-F523ALI47D///KSC498A3D///SCHEMBL342851///CHEMBL116212///F523ALI47D///Propanoic acid,3-(methylthio)-///CTK3J8031///HMDB01527///3-(Methylmercapto)propionic Acid///3-(Methylsulfanyl)propanoic acid #///ZINC1531044///EINECS 211-460-9///ANW-34914///AR-1G4753///LMFA01130006///AKOS000202219///MCULE-9550032941///VZ26103///AN-47076///OR021638///TL8004599///FT-0613814///M0811///C08276",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.4242525,7157383,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055198669433594, 12845.7607421875), (55.365962982177734, 5319.5205078125), (55.38037109375, 5045.861328125), (56.943290710449219, 8703.447265625), (56.965808868408203, 317178.96875), (65.039512634277344, 38447.12890625), (65.240264892578125, 5125.2822265625), (66.534194946289062, 5512.9482421875), (67.042709350585938, 71469.796875), (67.055191040039062, 9133.779296875), (67.714767456054688, 6409.9560546875), (68.026542663574219, 6586.77099609375), (68.390342712402344, 5118.228515625), (68.998016357421875, 7353.31982421875), (71.38409423828125, 5852.44677734375), (74.669258117675781, 5513.0693359375), (78.03460693359375, 29741.83203125), (79.054801940917969, 8007.27197265625), (80.050361633300781, 32159.4609375), (81.070716857910156, 9036.1953125), (82.065956115722656, 69312.0546875), (83.049568176269531, 6473.8212890625), (88.5279541015625, 5250.87060546875), (91.055244445800781, 11792.2978515625), (92.050102233886719, 7447.07080078125), (92.68927001953125, 5755.42529296875), (93.0343017578125, 7482.1435546875), (94.041954040527344, 73691.3046875), (95.037254333496094, 397451.59375), (95.050102233886719, 8673.408203125), (96.021392822265625, 13922.8564453125), (96.045242309570312, 12622.384765625), (104.77851867675781, 6819.17333984375), (110.06056976318359, 2454547.25), (111.04457855224609, 417889.0), (111.06389617919922, 69091.0), (111.42147827148438, 5871.46142578125), (120.04474639892578, 33679.765625), (121.0289306640625, 80050.4375), (122.03661346435547, 124033.046875), (123.03994750976562, 30823.572265625), (124.03955841064453, 9467.6982421875), (137.05992126464844, 248825.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HZYCAKGEXXKCDM-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.014529235932,"HZYCAKGEXXKCDM-UHFFFAOYSA-N",46229,{"$nulls":3},"C4H8O2S","HMDB35646","http://www.hmdb.ca/metabolites/HMDB35646",null,"InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",{"$nulls":6},120.024500496,"Methyl (methylthio)acetate","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",0,1,0,85522,"http://pubchem.ncbi.nlm.nih.gov/compound/85522","hmdb","Methyl (methylthio)acetate///Methyl 2-(methylthio)acetate///16630-66-3///methyl 2-(methylsulfanyl)acetate///Methyl (methylithio)acetate///Methyl S-methylthioglycolate///methyl 2-methylsulfanylacetate///Acetic acid, (methylthio)-, methyl ester///HZYCAKGEXXKCDM-UHFFFAOYSA-N///Methyl (methylmercapto)acetate///ACMC-1C4WC///AC1L39NF///methyl (methylthio) acetate///methyl 3-methylthio acetate///UNII-GN58C28ML9///W400300_ALDRICH///359440_ALDRICH///AC1Q449J///GN58C28ML9///SCHEMBL1780903///69340_FLUKA///CTK4D2299///Methyl (methylsulfanyl)acetate #///AC1Q6030///ACT08734///ZINC4262387///EINECS 240-683-4///(Methylthio)acetic Acid Methyl Ester///AR-1J4443///ZINC04262387///AKOS005259026///methylsulfanyl-acetic acid methyl ester///TRA0082846///AJ-49887///AK-47927///AN-17480///OR012322///SC-20536///AB0129642///Acetic acid,2-(methylthio)-, methyl ester///DB-030006///KB-117057///TC-166309///FT-0637387///M2296///EN300-62323///X-4003///I09-1652",null,46229,{"$nulls":3},"C4H8O2S","HMDB35646","http://www.hmdb.ca/metabolites/HMDB35646",null,"InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",{"$nulls":6},120.024500496,"Methyl (methylthio)acetate","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",0,1,0,85522,"http://pubchem.ncbi.nlm.nih.gov/compound/85522","hmdb","Methyl (methylthio)acetate///Methyl 2-(methylthio)acetate///16630-66-3///methyl 2-(methylsulfanyl)acetate///Methyl (methylithio)acetate///Methyl S-methylthioglycolate///methyl 2-methylsulfanylacetate///Acetic acid, (methylthio)-, methyl ester///HZYCAKGEXXKCDM-UHFFFAOYSA-N///Methyl (methylmercapto)acetate///ACMC-1C4WC///AC1L39NF///methyl (methylthio) acetate///methyl 3-methylthio acetate///UNII-GN58C28ML9///W400300_ALDRICH///359440_ALDRICH///AC1Q449J///GN58C28ML9///SCHEMBL1780903///69340_FLUKA///CTK4D2299///Methyl (methylsulfanyl)acetate #///AC1Q6030///ACT08734///ZINC4262387///EINECS 240-683-4///(Methylthio)acetic Acid Methyl Ester///AR-1J4443///ZINC04262387///AKOS005259026///methylsulfanyl-acetic acid methyl ester///TRA0082846///AJ-49887///AK-47927///AN-17480///OR012322///SC-20536///AB0129642///Acetic acid,2-(methylthio)-, methyl ester///DB-030006///KB-117057///TC-166309///FT-0637387///M2296///EN300-62323///X-4003///I09-1652",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.4242525,7157383,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055198669433594, 12845.7607421875), (55.365962982177734, 5319.5205078125), (55.38037109375, 5045.861328125), (56.943290710449219, 8703.447265625), (56.965808868408203, 317178.96875), (65.039512634277344, 38447.12890625), (65.240264892578125, 5125.2822265625), (66.534194946289062, 5512.9482421875), (67.042709350585938, 71469.796875), (67.055191040039062, 9133.779296875), (67.714767456054688, 6409.9560546875), (68.026542663574219, 6586.77099609375), (68.390342712402344, 5118.228515625), (68.998016357421875, 7353.31982421875), (71.38409423828125, 5852.44677734375), (74.669258117675781, 5513.0693359375), (78.03460693359375, 29741.83203125), (79.054801940917969, 8007.27197265625), (80.050361633300781, 32159.4609375), (81.070716857910156, 9036.1953125), (82.065956115722656, 69312.0546875), (83.049568176269531, 6473.8212890625), (88.5279541015625, 5250.87060546875), (91.055244445800781, 11792.2978515625), (92.050102233886719, 7447.07080078125), (92.68927001953125, 5755.42529296875), (93.0343017578125, 7482.1435546875), (94.041954040527344, 73691.3046875), (95.037254333496094, 397451.59375), (95.050102233886719, 8673.408203125), (96.021392822265625, 13922.8564453125), (96.045242309570312, 12622.384765625), (104.77851867675781, 6819.17333984375), (110.06056976318359, 2454547.25), (111.04457855224609, 417889.0), (111.06389617919922, 69091.0), (111.42147827148438, 5871.46142578125), (120.04474639892578, 33679.765625), (121.0289306640625, 80050.4375), (122.03661346435547, 124033.046875), (123.03994750976562, 30823.572265625), (124.03955841064453, 9467.6982421875), (137.05992126464844, 248825.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LDTLDBDUBGAEDT-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.014529235932,"LDTLDBDUBGAEDT-UHFFFAOYSA-N",66752,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",{"$nulls":5},"CPD-16950",120.024500496,"METHYL 3-MERCAPTOPROPIONATE","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",0,1,0,18050,"http://pubchem.ncbi.nlm.nih.gov/compound/18050","metacyc","METHYL 3-MERCAPTOPROPIONATE///2935-90-2///Methyl 3-sulfanylpropanoate///Methyl3-mercaptopropionate///3-Mercaptopropionic acid methyl ester///Propanoic acid, 3-mercapto-, methyl ester///methyl 3-mercaptopropanoate///Propionic acid, 3-mercapto-, methyl ester///Methyl .beta.-mercaptopropionate///HSDB 5905///LDTLDBDUBGAEDT-UHFFFAOYSA-N///EINECS 220-912-4///NSC 137814///methyl-mercaptopropanoate///DSSTox_CID_7509///ACMC-209h8g///methyl-3-mercaptopropanoate///UNII-V920F0BCRZ///methyl 3-mercaptopropionoate///Methyl 3-sulphanylpropanoate///DSSTox_RID_78480///methyl 3 -mercaptopropanoate///methyl 3-mercapto-propionate///V920F0BCRZ///DSSTox_GSID_27509///Methyl-3-mercapto propionate///Methyl beta-mercaptopropionate///Methyl 3-sulfanylpropanoate #///SCHEMBL162344///108987_ALDRICH///3-mercaptopropionic acid methyl///AC1L2B92///Jsp005590///CHEMBL3188420///CTK3J0009///LDTLDBDUBGAEDT-UHFFFAOYSA-///ZINC3860879///Tox21_200030///ANW-26606///NSC137814///ZINC03860879///3-mercapto-propionic acid methyl ester///3-mercaptopropionic acid, methyl ester///AKOS009031173///MCULE-1695345183///NSC-137814///RP19380///TRA0055252///NCGC00248499-01///NCGC00257584-01///AN-20199///BC219495///KB-54157///OR021637///OR254013///Propanoic acid,3-mercapto-, methyl ester///CAS-2935-90-2///LS-121512///TR-012791///FT-0628568///LT02056497///M1434///V4531///Propionic acid, 3-mercapto-, methyl ester (8CI)///I09-1123///Q-200382///F0001-0912///InChI=1/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3",null,66752,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",{"$nulls":5},"CPD-16950",120.024500496,"METHYL 3-MERCAPTOPROPIONATE","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",0,1,0,18050,"http://pubchem.ncbi.nlm.nih.gov/compound/18050","metacyc","METHYL 3-MERCAPTOPROPIONATE///2935-90-2///Methyl 3-sulfanylpropanoate///Methyl3-mercaptopropionate///3-Mercaptopropionic acid methyl ester///Propanoic acid, 3-mercapto-, methyl ester///methyl 3-mercaptopropanoate///Propionic acid, 3-mercapto-, methyl ester///Methyl .beta.-mercaptopropionate///HSDB 5905///LDTLDBDUBGAEDT-UHFFFAOYSA-N///EINECS 220-912-4///NSC 137814///methyl-mercaptopropanoate///DSSTox_CID_7509///ACMC-209h8g///methyl-3-mercaptopropanoate///UNII-V920F0BCRZ///methyl 3-mercaptopropionoate///Methyl 3-sulphanylpropanoate///DSSTox_RID_78480///methyl 3 -mercaptopropanoate///methyl 3-mercapto-propionate///V920F0BCRZ///DSSTox_GSID_27509///Methyl-3-mercapto propionate///Methyl beta-mercaptopropionate///Methyl 3-sulfanylpropanoate #///SCHEMBL162344///108987_ALDRICH///3-mercaptopropionic acid methyl///AC1L2B92///Jsp005590///CHEMBL3188420///CTK3J0009///LDTLDBDUBGAEDT-UHFFFAOYSA-///ZINC3860879///Tox21_200030///ANW-26606///NSC137814///ZINC03860879///3-mercapto-propionic acid methyl ester///3-mercaptopropionic acid, methyl ester///AKOS009031173///MCULE-1695345183///NSC-137814///RP19380///TRA0055252///NCGC00248499-01///NCGC00257584-01///AN-20199///BC219495///KB-54157///OR021637///OR254013///Propanoic acid,3-mercapto-, methyl ester///CAS-2935-90-2///LS-121512///TR-012791///FT-0628568///LT02056497///M1434///V4531///Propionic acid, 3-mercapto-, methyl ester (8CI)///I09-1123///Q-200382///F0001-0912///InChI=1/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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[138,3.4242525,7157383,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055198669433594, 12845.7607421875), (55.365962982177734, 5319.5205078125), (55.38037109375, 5045.861328125), (56.943290710449219, 8703.447265625), (56.965808868408203, 317178.96875), (65.039512634277344, 38447.12890625), (65.240264892578125, 5125.2822265625), (66.534194946289062, 5512.9482421875), (67.042709350585938, 71469.796875), (67.055191040039062, 9133.779296875), (67.714767456054688, 6409.9560546875), (68.026542663574219, 6586.77099609375), (68.390342712402344, 5118.228515625), (68.998016357421875, 7353.31982421875), (71.38409423828125, 5852.44677734375), (74.669258117675781, 5513.0693359375), (78.03460693359375, 29741.83203125), (79.054801940917969, 8007.27197265625), (80.050361633300781, 32159.4609375), (81.070716857910156, 9036.1953125), (82.065956115722656, 69312.0546875), (83.049568176269531, 6473.8212890625), (88.5279541015625, 5250.87060546875), (91.055244445800781, 11792.2978515625), (92.050102233886719, 7447.07080078125), (92.68927001953125, 5755.42529296875), (93.0343017578125, 7482.1435546875), (94.041954040527344, 73691.3046875), (95.037254333496094, 397451.59375), (95.050102233886719, 8673.408203125), (96.021392822265625, 13922.8564453125), (96.045242309570312, 12622.384765625), (104.77851867675781, 6819.17333984375), (110.06056976318359, 2454547.25), (111.04457855224609, 417889.0), (111.06389617919922, 69091.0), (111.42147827148438, 5871.46142578125), (120.04474639892578, 33679.765625), (121.0289306640625, 80050.4375), (122.03661346435547, 124033.046875), (123.03994750976562, 30823.572265625), (124.03955841064453, 9467.6982421875), (137.05992126464844, 248825.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JVSFQJZRHXAUGT-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":6.942168251e-06,"d":"6.94E-06"},"JVSFQJZRHXAUGT-UHFFFAOYSA-N",58209,{"$nulls":3},"C5H9ClO",{"$nulls":3},"InChI=1S/C5H9ClO/c1-5(2,3)4(6)7/h1-3H3","JVSFQJZRHXAUGT-UHFFFAOYSA-N",{"$nulls":6},120.034192588,"Pivaloyl chloride","InChI=1S/C5H9ClO/c1-5(2,3)4(6)7/h1-3H3","JVSFQJZRHXAUGT-UHFFFAOYSA-N","InChI=1S/C5H9ClO/c1-5(2,3)4(6)7/h1-3H3","JVSFQJZRHXAUGT-UHFFFAOYSA-N",0,1,0,62493,"http://pubchem.ncbi.nlm.nih.gov/compound/62493","wikidata","Pivaloyl chloride///Trimethylacetyl chloride///3282-30-2///2,2-DIMETHYLPROPANOYL CHLORIDE///Pivalyl chloride///Propanoyl chloride, 2,2-dimethyl-///2,2-Dimethylpropionyl chloride///pivaloylchloride///Pivalic acid chloride///2,2-dimethyl-propionyl chloride///2,2-Dimethyl-propanoyl chloride///JVSFQJZRHXAUGT-UHFFFAOYSA-N///pivalic chloride///Pivaloyl chlorid///pivaloyl-chloride///Pivalolyl chloride///(pivaloyl) chloride///Neopentanoyl chloride///trimethylacetylchloride///trimehtylacetyl chloride///trimethyl acetylchloride///Trimethylacetyl-chloride///t-butylcarbonyl chloride///trimethylacetoyl chloride///ACMC-1CPAY///Trimethyl acetyl chloride///DSSTox_CID_7529///AC1L1X8E///AC1Q1LR7///Acetyl chloride, trimethyl-///SCHEMBL1404///DSSTox_RID_78491///UNII-JQ82J0O21T///DSSTox_GSID_27529///2,2-dimethylpropanoylchloride///2,2-dimethylpropionylchloride///T72605_ALDRICH///KSC222E6P///JQ82J0O21T///Jsp006038///2,2,2-trimethylacetyl chloride///2,2-dimethyl propanoyl chloride///CHEMBL3183814///80910_FLUKA///CTK1C2267///BB_SC-6723///ZINC1534960///EINECS 221-921-6///Tox21_200646///ANW-27459///BBL011382///FC0856///SBB060922///STL146483///UN2438///ZINC01534960///AKOS000121190///MCULE-2528821101///RP19393///TRA0047513///UN 2438///NCGC00248779-01///NCGC00258200-01///CJ-05274///OR036911///CAS-3282-30-2///KB-259330///TR-013770///FT-0652320///P0677///ST51047018///Trimethylacetyl chloride [UN2438]  [Poison]///31480-EP2269990A1///31480-EP2269992A1///31480-EP2272537A2///31480-EP2272829A2///31480-EP2272839A1///31480-EP2272840A1///31480-EP2277878A1///31480-EP2281818A1///31480-EP2289887A2///31480-EP2289888A2///31480-EP2292596A2///31480-EP2298768A1///31480-EP2298776A1///31480-EP2305640A2///31480-EP2305652A2///31480-EP2305682A1///31480-EP2308857A1///31480-EP2308858A1///31480-EP2308879A1///31480-EP2311816A1///31480-EP2311817A1///31480-EP2371811A2///40245-EP2277878A1///40245-EP2301923A1///40245-EP2305640A2///40245-EP2308873A1///40245-EP2311830A1///60464-EP2298734A2///60464-EP2308873A1///A821441///I14-0320///InChI=1/C5H9ClO/c1-5(2,3)4(6)7/h1-3H///F2190-0014",null,58209,{"$nulls":3},"C5H9ClO",{"$nulls":3},"InChI=1S/C5H9ClO/c1-5(2,3)4(6)7/h1-3H3","JVSFQJZRHXAUGT-UHFFFAOYSA-N",{"$nulls":6},120.034192588,"Pivaloyl chloride","InChI=1S/C5H9ClO/c1-5(2,3)4(6)7/h1-3H3","JVSFQJZRHXAUGT-UHFFFAOYSA-N","InChI=1S/C5H9ClO/c1-5(2,3)4(6)7/h1-3H3","JVSFQJZRHXAUGT-UHFFFAOYSA-N",0,1,0,62493,"http://pubchem.ncbi.nlm.nih.gov/compound/62493","wikidata","Pivaloyl chloride///Trimethylacetyl chloride///3282-30-2///2,2-DIMETHYLPROPANOYL CHLORIDE///Pivalyl chloride///Propanoyl chloride, 2,2-dimethyl-///2,2-Dimethylpropionyl chloride///pivaloylchloride///Pivalic acid chloride///2,2-dimethyl-propionyl chloride///2,2-Dimethyl-propanoyl chloride///JVSFQJZRHXAUGT-UHFFFAOYSA-N///pivalic chloride///Pivaloyl chlorid///pivaloyl-chloride///Pivalolyl chloride///(pivaloyl) chloride///Neopentanoyl chloride///trimethylacetylchloride///trimehtylacetyl chloride///trimethyl acetylchloride///Trimethylacetyl-chloride///t-butylcarbonyl chloride///trimethylacetoyl chloride///ACMC-1CPAY///Trimethyl acetyl chloride///DSSTox_CID_7529///AC1L1X8E///AC1Q1LR7///Acetyl chloride, trimethyl-///SCHEMBL1404///DSSTox_RID_78491///UNII-JQ82J0O21T///DSSTox_GSID_27529///2,2-dimethylpropanoylchloride///2,2-dimethylpropionylchloride///T72605_ALDRICH///KSC222E6P///JQ82J0O21T///Jsp006038///2,2,2-trimethylacetyl chloride///2,2-dimethyl propanoyl chloride///CHEMBL3183814///80910_FLUKA///CTK1C2267///BB_SC-6723///ZINC1534960///EINECS 221-921-6///Tox21_200646///ANW-27459///BBL011382///FC0856///SBB060922///STL146483///UN2438///ZINC01534960///AKOS000121190///MCULE-2528821101///RP19393///TRA0047513///UN 2438///NCGC00248779-01///NCGC00258200-01///CJ-05274///OR036911///CAS-3282-30-2///KB-259330///TR-013770///FT-0652320///P0677///ST51047018///Trimethylacetyl chloride [UN2438]  [Poison]///31480-EP2269990A1///31480-EP2269992A1///31480-EP2272537A2///31480-EP2272829A2///31480-EP2272839A1///31480-EP2272840A1///31480-EP2277878A1///31480-EP2281818A1///31480-EP2289887A2///31480-EP2289888A2///31480-EP2292596A2///31480-EP2298768A1///31480-EP2298776A1///31480-EP2305640A2///31480-EP2305652A2///31480-EP2305682A1///31480-EP2308857A1///31480-EP2308858A1///31480-EP2308879A1///31480-EP2311816A1///31480-EP2311817A1///31480-EP2371811A2///40245-EP2277878A1///40245-EP2301923A1///40245-EP2305640A2///40245-EP2308873A1///40245-EP2311830A1///60464-EP2298734A2///60464-EP2308873A1///A821441///I14-0320///InChI=1/C5H9ClO/c1-5(2,3)4(6)7/h1-3H///F2190-0014",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.4242525,7157383,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055198669433594, 12845.7607421875), (55.365962982177734, 5319.5205078125), (55.38037109375, 5045.861328125), (56.943290710449219, 8703.447265625), (56.965808868408203, 317178.96875), (65.039512634277344, 38447.12890625), (65.240264892578125, 5125.2822265625), (66.534194946289062, 5512.9482421875), (67.042709350585938, 71469.796875), (67.055191040039062, 9133.779296875), (67.714767456054688, 6409.9560546875), (68.026542663574219, 6586.77099609375), (68.390342712402344, 5118.228515625), (68.998016357421875, 7353.31982421875), (71.38409423828125, 5852.44677734375), (74.669258117675781, 5513.0693359375), (78.03460693359375, 29741.83203125), (79.054801940917969, 8007.27197265625), (80.050361633300781, 32159.4609375), (81.070716857910156, 9036.1953125), (82.065956115722656, 69312.0546875), (83.049568176269531, 6473.8212890625), (88.5279541015625, 5250.87060546875), (91.055244445800781, 11792.2978515625), (92.050102233886719, 7447.07080078125), (92.68927001953125, 5755.42529296875), (93.0343017578125, 7482.1435546875), (94.041954040527344, 73691.3046875), (95.037254333496094, 397451.59375), (95.050102233886719, 8673.408203125), (96.021392822265625, 13922.8564453125), (96.045242309570312, 12622.384765625), (104.77851867675781, 6819.17333984375), (110.06056976318359, 2454547.25), (111.04457855224609, 417889.0), (111.06389617919922, 69091.0), (111.42147827148438, 5871.46142578125), (120.04474639892578, 33679.765625), (121.0289306640625, 80050.4375), (122.03661346435547, 124033.046875), (123.03994750976562, 30823.572265625), (124.03955841064453, 9467.6982421875), (137.05992126464844, 248825.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JLMHZVYLAQPMOZ-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000400581620411,"JLMHZVYLAQPMOZ-UHFFFAOYSA-N",55576,{"$nulls":3},"C3H8N2OS",{"$nulls":3},"InChI=1S/C3H8N2OS/c1-4-3(7)5-2-6/h6H,2H2,1H3,(H2,4,5,7)","JLMHZVYLAQPMOZ-UHFFFAOYSA-N",{"$nulls":6},120.035733876,"Noxytiolin","InChI=1S/C3H8N2OS/c1-4-3(7)5-2-6/h6H,2H2,1H3,(H2,4,5,7)","JLMHZVYLAQPMOZ-UHFFFAOYSA-N","InChI=1S/C3H8N2OS/c1-4-3(7)5-2-6/h6H,2H2,1H3,(H2,4,5,7)","JLMHZVYLAQPMOZ-UHFFFAOYSA-N",0,1,0,5251503,"http://pubchem.ncbi.nlm.nih.gov/compound/5251503","wikidata","Noxytiolin///Noxythiolin///Noxythioline///Noxytioline///Gynaflex///Noxyflex S///UNII-4DN3AF1FU6///4DN3AF1FU6///N-(Hydroxymethyl)-N'-methylthiourea///1-Hydroxymethyl-3-methyl-2-thiourea///15599-39-0///1-(Hydroxymethyl)-3-methyl-2-thiourea///Thiourea, N-(hydroxymethyl)-N'-methyl-///Urea, 1-(hydroxymethyl)-3-methyl-2-thio-///Noxitolina///Noxytiolinum///Noxyflex///Noxyflex (TN)///Noxytiolin (INN)///AC1NQO8X///Noxytiolin [INN:BAN:DCF]///SCHEMBL171505///CHEMBL2106441///JLMHZVYLAQPMOZ-UHFFFAOYSA-N///1-(hydroxymethyl)-3-methylthiourea///ZINC1482128///AKOS006239550///OR278443///FT-0693781///D07426",null,55576,{"$nulls":3},"C3H8N2OS",{"$nulls":3},"InChI=1S/C3H8N2OS/c1-4-3(7)5-2-6/h6H,2H2,1H3,(H2,4,5,7)","JLMHZVYLAQPMOZ-UHFFFAOYSA-N",{"$nulls":6},120.035733876,"Noxytiolin","InChI=1S/C3H8N2OS/c1-4-3(7)5-2-6/h6H,2H2,1H3,(H2,4,5,7)","JLMHZVYLAQPMOZ-UHFFFAOYSA-N","InChI=1S/C3H8N2OS/c1-4-3(7)5-2-6/h6H,2H2,1H3,(H2,4,5,7)","JLMHZVYLAQPMOZ-UHFFFAOYSA-N",0,1,0,5251503,"http://pubchem.ncbi.nlm.nih.gov/compound/5251503","wikidata","Noxytiolin///Noxythiolin///Noxythioline///Noxytioline///Gynaflex///Noxyflex S///UNII-4DN3AF1FU6///4DN3AF1FU6///N-(Hydroxymethyl)-N'-methylthiourea///1-Hydroxymethyl-3-methyl-2-thiourea///15599-39-0///1-(Hydroxymethyl)-3-methyl-2-thiourea///Thiourea, N-(hydroxymethyl)-N'-methyl-///Urea, 1-(hydroxymethyl)-3-methyl-2-thio-///Noxitolina///Noxytiolinum///Noxyflex///Noxyflex (TN)///Noxytiolin (INN)///AC1NQO8X///Noxytiolin [INN:BAN:DCF]///SCHEMBL171505///CHEMBL2106441///JLMHZVYLAQPMOZ-UHFFFAOYSA-N///1-(hydroxymethyl)-3-methylthiourea///ZINC1482128///AKOS006239550///OR278443///FT-0693781///D07426",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.4242525,7157383,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055198669433594, 12845.7607421875), (55.365962982177734, 5319.5205078125), (55.38037109375, 5045.861328125), (56.943290710449219, 8703.447265625), (56.965808868408203, 317178.96875), (65.039512634277344, 38447.12890625), (65.240264892578125, 5125.2822265625), (66.534194946289062, 5512.9482421875), (67.042709350585938, 71469.796875), (67.055191040039062, 9133.779296875), (67.714767456054688, 6409.9560546875), (68.026542663574219, 6586.77099609375), (68.390342712402344, 5118.228515625), (68.998016357421875, 7353.31982421875), (71.38409423828125, 5852.44677734375), (74.669258117675781, 5513.0693359375), (78.03460693359375, 29741.83203125), (79.054801940917969, 8007.27197265625), (80.050361633300781, 32159.4609375), (81.070716857910156, 9036.1953125), (82.065956115722656, 69312.0546875), (83.049568176269531, 6473.8212890625), (88.5279541015625, 5250.87060546875), (91.055244445800781, 11792.2978515625), (92.050102233886719, 7447.07080078125), (92.68927001953125, 5755.42529296875), (93.0343017578125, 7482.1435546875), (94.041954040527344, 73691.3046875), (95.037254333496094, 397451.59375), (95.050102233886719, 8673.408203125), (96.021392822265625, 13922.8564453125), (96.045242309570312, 12622.384765625), (104.77851867675781, 6819.17333984375), (110.06056976318359, 2454547.25), (111.04457855224609, 417889.0), (111.06389617919922, 69091.0), (111.42147827148438, 5871.46142578125), (120.04474639892578, 33679.765625), (121.0289306640625, 80050.4375), (122.03661346435547, 124033.046875), (123.03994750976562, 30823.572265625), (124.03955841064453, 9467.6982421875), (137.05992126464844, 248825.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FTWHFXMUJQRNBK-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000198501303968,"FTWHFXMUJQRNBK-UHFFFAOYSA-N",31719,{"$nulls":3},"C5H9NO2","HMDB30409","http://www.hmdb.ca/metabolites/HMDB30409",null,"InChI=1S/C5H9NO2/c1-4(2-3-6)5(7)8/h1-3,6H2,(H,7,8)","FTWHFXMUJQRNBK-UHFFFAOYSA-N",{"$nulls":6},115.063328528,"4-amino-2-methylenebutanoic acid","InChI=1S/C5H9NO2/c1-4(2-3-6)5(7)8/h1-3,6H2,(H,7,8)","FTWHFXMUJQRNBK-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c1-4(2-3-6)5(7)8/h1-3,6H2,(H,7,8)","FTWHFXMUJQRNBK-UHFFFAOYSA-N",0,1,0,5318003,"http://pubchem.ncbi.nlm.nih.gov/compound/5318003","hmdb","4-amino-2-methylenebutanoic acid///4-amino-2-methylidenebutanoic acid///Butanoic acid, 4-amino-2-methylene-///65370-67-4///AC1NSW8O///SCHEMBL22213///2-(2-Aminoethyl)acrylic acid///CTK1J7069///AKOS006342414///OR320539",null,31719,{"$nulls":3},"C5H9NO2","HMDB30409","http://www.hmdb.ca/metabolites/HMDB30409",null,"InChI=1S/C5H9NO2/c1-4(2-3-6)5(7)8/h1-3,6H2,(H,7,8)","FTWHFXMUJQRNBK-UHFFFAOYSA-N",{"$nulls":6},115.063328528,"4-amino-2-methylenebutanoic acid","InChI=1S/C5H9NO2/c1-4(2-3-6)5(7)8/h1-3,6H2,(H,7,8)","FTWHFXMUJQRNBK-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c1-4(2-3-6)5(7)8/h1-3,6H2,(H,7,8)","FTWHFXMUJQRNBK-UHFFFAOYSA-N",0,1,0,5318003,"http://pubchem.ncbi.nlm.nih.gov/compound/5318003","hmdb","4-amino-2-methylenebutanoic acid///4-amino-2-methylidenebutanoic acid///Butanoic acid, 4-amino-2-methylene-///65370-67-4///AC1NSW8O///SCHEMBL22213///2-(2-Aminoethyl)acrylic acid///CTK1J7069///AKOS006342414///OR320539",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.4242525,7157383,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055198669433594, 12845.7607421875), (55.365962982177734, 5319.5205078125), (55.38037109375, 5045.861328125), (56.943290710449219, 8703.447265625), (56.965808868408203, 317178.96875), (65.039512634277344, 38447.12890625), (65.240264892578125, 5125.2822265625), (66.534194946289062, 5512.9482421875), (67.042709350585938, 71469.796875), (67.055191040039062, 9133.779296875), (67.714767456054688, 6409.9560546875), (68.026542663574219, 6586.77099609375), (68.390342712402344, 5118.228515625), (68.998016357421875, 7353.31982421875), (71.38409423828125, 5852.44677734375), (74.669258117675781, 5513.0693359375), (78.03460693359375, 29741.83203125), (79.054801940917969, 8007.27197265625), (80.050361633300781, 32159.4609375), (81.070716857910156, 9036.1953125), (82.065956115722656, 69312.0546875), (83.049568176269531, 6473.8212890625), (88.5279541015625, 5250.87060546875), (91.055244445800781, 11792.2978515625), (92.050102233886719, 7447.07080078125), (92.68927001953125, 5755.42529296875), (93.0343017578125, 7482.1435546875), (94.041954040527344, 73691.3046875), (95.037254333496094, 397451.59375), (95.050102233886719, 8673.408203125), (96.021392822265625, 13922.8564453125), (96.045242309570312, 12622.384765625), (104.77851867675781, 6819.17333984375), (110.06056976318359, 2454547.25), (111.04457855224609, 417889.0), (111.06389617919922, 69091.0), (111.42147827148438, 5871.46142578125), (120.04474639892578, 33679.765625), (121.0289306640625, 80050.4375), (122.03661346435547, 124033.046875), (123.03994750976562, 30823.572265625), (124.03955841064453, 9467.6982421875), (137.05992126464844, 248825.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ONIBWKKTOPOVIA-BYPYZUCNSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000132135936046,"ONIBWKKTOPOVIA-BYPYZUCNSA-N",88580,"CHEBI:17203///CHEBI:32864///CHEBI:32862","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17203///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32864///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32862","An optically active form of prolinate having L-configuration.///An optically active form of prolinium having L-configuration.///Pyrrolidine in which the pro-S hydrogen at position 2 is substituted by a carboxylic acid group. L-Proline is the only one of the twenty DNA-encoded amino acids which has a secondary amino group alpha to the carboxyl group. It is an essential component of collagen and is important for proper functioning of joints and tendons. It also helps maintain and strengthen heart muscles.","C5H9NO2","HMDB00162","http://www.hmdb.ca/metabolites/HMDB00162",null,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1","ONIBWKKTOPOVIA-BYPYZUCNSA-N",null,"C00148","http://www.genome.jp/dbget-bin/www_bget?C00148",null,null,"PRO",115.063328528,"L-proline","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)","ONIBWKKTOPOVIA-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1","ONIBWKKTOPOVIA-BYPYZUCNSA-N",0,1,0,145742,"http://pubchem.ncbi.nlm.nih.gov/compound/145742","chebi///wikidata///metacyc///hmdb","L-proline///147-85-3///L-(-)-Proline///proline///(S)-Pyrrolidine-2-carboxylic acid///(-)-(S)-Proline///(-)-Proline///2-pyrrolidinecarboxylic acid///(S)-2-Pyrrolidinecarboxylic acid///(-)-2-Pyrrolidinecarboxylic acid///Prolinum///(S)-Proline///Proline, L-///(2S)-pyrrolidine-2-carboxylic acid///L-Pyrrolidine-2-carboxylic acid///prolina///L-alpha-Pyrrolidinecarboxylic acid///(S)-2-Carboxypyrrolidine///L-Prolin///Prolinum [Latin]///Prolina [Spanish]///(L)-PROLINE///Proline (VAN)///H-Pro-OH///Proline [USAN:INN]///(S)-(-)-Proline///2-Pyrrolidinecarboxylic acid, (S)-///FEMA Number 3319///PRO (IUPAC abbreviation)///FEMA No. 3319///CB 1707///HSDB 1210///UNII-9DLQ4CIU6V///Carboxypyrrolidine///AI3-26710///CHEMBL54922///Proline (USP)///L-Proline-15N///AmbotzHAA1126///CHEBI:17203///2-Pyrrolidinecarboxylate///EINECS 205-702-2///NSC 46703///bmse000047///L-(2,3-3H)Proline///(S)-2-Pyrralidinecarboxylate///(S)-2-Pyrrolidinecarboxylate///(-)-2-Pyrrolidinecarboxylate///P5607_SIGMA///P8865_SIGMA",null,88580,"CHEBI:17203///CHEBI:32864///CHEBI:32862","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17203///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32864///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32862","An optically active form of prolinate having L-configuration.///An optically active form of prolinium having L-configuration.///Pyrrolidine in which the pro-S hydrogen at position 2 is substituted by a carboxylic acid group. L-Proline is the only one of the twenty DNA-encoded amino acids which has a secondary amino group alpha to the carboxyl group. It is an essential component of collagen and is important for proper functioning of joints and tendons. It also helps maintain and strengthen heart muscles.","C5H9NO2","HMDB00162","http://www.hmdb.ca/metabolites/HMDB00162",null,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1","ONIBWKKTOPOVIA-BYPYZUCNSA-N",null,"C00148","http://www.genome.jp/dbget-bin/www_bget?C00148",null,null,"PRO",115.063328528,"L-proline","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)","ONIBWKKTOPOVIA-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1","ONIBWKKTOPOVIA-BYPYZUCNSA-N",0,1,0,145742,"http://pubchem.ncbi.nlm.nih.gov/compound/145742","chebi///wikidata///metacyc///hmdb","L-proline///147-85-3///L-(-)-Proline///proline///(S)-Pyrrolidine-2-carboxylic acid///(-)-(S)-Proline///(-)-Proline///2-pyrrolidinecarboxylic acid///(S)-2-Pyrrolidinecarboxylic acid///(-)-2-Pyrrolidinecarboxylic acid///Prolinum///(S)-Proline///Proline, L-///(2S)-pyrrolidine-2-carboxylic acid///L-Pyrrolidine-2-carboxylic acid///prolina///L-alpha-Pyrrolidinecarboxylic acid///(S)-2-Carboxypyrrolidine///L-Prolin///Prolinum [Latin]///Prolina [Spanish]///(L)-PROLINE///Proline (VAN)///H-Pro-OH///Proline [USAN:INN]///(S)-(-)-Proline///2-Pyrrolidinecarboxylic acid, (S)-///FEMA Number 3319///PRO (IUPAC abbreviation)///FEMA No. 3319///CB 1707///HSDB 1210///UNII-9DLQ4CIU6V///Carboxypyrrolidine///AI3-26710///CHEMBL54922///Proline (USP)///L-Proline-15N///AmbotzHAA1126///CHEBI:17203///2-Pyrrolidinecarboxylate///EINECS 205-702-2///NSC 46703///bmse000047///L-(2,3-3H)Proline///(S)-2-Pyrralidinecarboxylate///(S)-2-Pyrrolidinecarboxylate///(-)-2-Pyrrolidinecarboxylate///P5607_SIGMA///P8865_SIGMA",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.4242525,7157383,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055198669433594, 12845.7607421875), (55.365962982177734, 5319.5205078125), (55.38037109375, 5045.861328125), (56.943290710449219, 8703.447265625), (56.965808868408203, 317178.96875), (65.039512634277344, 38447.12890625), (65.240264892578125, 5125.2822265625), (66.534194946289062, 5512.9482421875), (67.042709350585938, 71469.796875), (67.055191040039062, 9133.779296875), (67.714767456054688, 6409.9560546875), (68.026542663574219, 6586.77099609375), (68.390342712402344, 5118.228515625), (68.998016357421875, 7353.31982421875), (71.38409423828125, 5852.44677734375), (74.669258117675781, 5513.0693359375), (78.03460693359375, 29741.83203125), (79.054801940917969, 8007.27197265625), (80.050361633300781, 32159.4609375), (81.070716857910156, 9036.1953125), (82.065956115722656, 69312.0546875), (83.049568176269531, 6473.8212890625), (88.5279541015625, 5250.87060546875), (91.055244445800781, 11792.2978515625), (92.050102233886719, 7447.07080078125), (92.68927001953125, 5755.42529296875), (93.0343017578125, 7482.1435546875), (94.041954040527344, 73691.3046875), (95.037254333496094, 397451.59375), (95.050102233886719, 8673.408203125), (96.021392822265625, 13922.8564453125), (96.045242309570312, 12622.384765625), (104.77851867675781, 6819.17333984375), (110.06056976318359, 2454547.25), (111.04457855224609, 417889.0), (111.06389617919922, 69091.0), (111.42147827148438, 5871.46142578125), (120.04474639892578, 33679.765625), (121.0289306640625, 80050.4375), (122.03661346435547, 124033.046875), (123.03994750976562, 30823.572265625), (124.03955841064453, 9467.6982421875), (137.05992126464844, 248825.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ONIBWKKTOPOVIA-SCSAIBSYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000132135936046,"ONIBWKKTOPOVIA-SCSAIBSYSA-N",88587,"CHEBI:16313///CHEBI:32867///CHEBI:57726///CHEBI:60039///CHEBI:32868","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16313///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32867///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57726///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60039///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32868","The D-enantiomer of proline.///The zwitterion formed from L-proline by proton transfer from the carboxy group to the ring nitrogen. It is the predominant species at physiological pH.///An optically active form of prolinium having D-configuration.///An optically active form of prolinate having D-configuration.///A D-alpha-amino acid zwitterion that is D-proline in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3.","C5H9NO2","HMDB03411","http://www.hmdb.ca/metabolites/HMDB03411",null,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1","ONIBWKKTOPOVIA-SCSAIBSYSA-N",null,"C00763","http://www.genome.jp/dbget-bin/www_bget?C00763",null,null,"D-PROLINE",115.063328528,"D-proline","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)","ONIBWKKTOPOVIA-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1","ONIBWKKTOPOVIA-SCSAIBSYSA-N",0,1,0,8988,"http://pubchem.ncbi.nlm.nih.gov/compound/8988","chebi///wikidata///metacyc///hmdb","D-proline///344-25-2///(R)-pyrrolidine-2-carboxylic acid///(2R)-pyrrolidine-2-carboxylic acid///H-D-Pro-OH///D-(+)-Proline///D-Pro///proline///R-Proline///D-Prolin///d(+)-proline///d-2-pyrrolidinecarboxylic acid///R)-2-Carboxypyrrolidine///(R)-PROLINE///(2R)-2-Carboxypyrrolidine///(R)-pyrrolidine-2-carboxylate///CHEBI:16313///(R)-2-CARBOXYPYRROLIDINE///MFCD00064317///SBB006712///D-Pyrrolidine-2-carboxylic acid///(2R)-pyrrolidine-2-carboxylate///(D)-proline///7005-20-1///H-Pros-OH///PubChem10979///AC1Q5QVZ///D-PRO-OH///AC1L1S2V///AC1Q71DR///NCIStruc1_001918///NCIStruc2_000132///SCHEMBL65555///KSC491O5P///(+)-(R)-PROLINE///(R)-(+)-PROLINE///CHEMBL80257///858919_ALDRICH///GTPL4676///Jsp006244///81705_FLUKA///CTK3J1757///HMDB03411///ONIBWKKTOPOVIA-SCSAIBSYSA-N///ZINC895071///pyrrolidine-2-(R)-carboxylic acid///ACT05623///NCI97923///EINECS 206-452-7///ANW-27871",null,88587,"CHEBI:16313///CHEBI:32867///CHEBI:57726///CHEBI:60039///CHEBI:32868","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16313///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32867///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57726///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60039///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32868","The D-enantiomer of proline.///The zwitterion formed from L-proline by proton transfer from the carboxy group to the ring nitrogen. It is the predominant species at physiological pH.///An optically active form of prolinium having D-configuration.///An optically active form of prolinate having D-configuration.///A D-alpha-amino acid zwitterion that is D-proline in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3.","C5H9NO2","HMDB03411","http://www.hmdb.ca/metabolites/HMDB03411",null,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1","ONIBWKKTOPOVIA-SCSAIBSYSA-N",null,"C00763","http://www.genome.jp/dbget-bin/www_bget?C00763",null,null,"D-PROLINE",115.063328528,"D-proline","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)","ONIBWKKTOPOVIA-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1","ONIBWKKTOPOVIA-SCSAIBSYSA-N",0,1,0,8988,"http://pubchem.ncbi.nlm.nih.gov/compound/8988","chebi///wikidata///metacyc///hmdb","D-proline///344-25-2///(R)-pyrrolidine-2-carboxylic acid///(2R)-pyrrolidine-2-carboxylic acid///H-D-Pro-OH///D-(+)-Proline///D-Pro///proline///R-Proline///D-Prolin///d(+)-proline///d-2-pyrrolidinecarboxylic acid///R)-2-Carboxypyrrolidine///(R)-PROLINE///(2R)-2-Carboxypyrrolidine///(R)-pyrrolidine-2-carboxylate///CHEBI:16313///(R)-2-CARBOXYPYRROLIDINE///MFCD00064317///SBB006712///D-Pyrrolidine-2-carboxylic acid///(2R)-pyrrolidine-2-carboxylate///(D)-proline///7005-20-1///H-Pros-OH///PubChem10979///AC1Q5QVZ///D-PRO-OH///AC1L1S2V///AC1Q71DR///NCIStruc1_001918///NCIStruc2_000132///SCHEMBL65555///KSC491O5P///(+)-(R)-PROLINE///(R)-(+)-PROLINE///CHEMBL80257///858919_ALDRICH///GTPL4676///Jsp006244///81705_FLUKA///CTK3J1757///HMDB03411///ONIBWKKTOPOVIA-SCSAIBSYSA-N///ZINC895071///pyrrolidine-2-(R)-carboxylic acid///ACT05623///NCI97923///EINECS 206-452-7///ANW-27871",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.4242525,7157383,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055198669433594, 12845.7607421875), (55.365962982177734, 5319.5205078125), (55.38037109375, 5045.861328125), (56.943290710449219, 8703.447265625), (56.965808868408203, 317178.96875), (65.039512634277344, 38447.12890625), (65.240264892578125, 5125.2822265625), (66.534194946289062, 5512.9482421875), (67.042709350585938, 71469.796875), (67.055191040039062, 9133.779296875), (67.714767456054688, 6409.9560546875), (68.026542663574219, 6586.77099609375), (68.390342712402344, 5118.228515625), (68.998016357421875, 7353.31982421875), (71.38409423828125, 5852.44677734375), (74.669258117675781, 5513.0693359375), (78.03460693359375, 29741.83203125), (79.054801940917969, 8007.27197265625), (80.050361633300781, 32159.4609375), (81.070716857910156, 9036.1953125), (82.065956115722656, 69312.0546875), (83.049568176269531, 6473.8212890625), (88.5279541015625, 5250.87060546875), (91.055244445800781, 11792.2978515625), (92.050102233886719, 7447.07080078125), (92.68927001953125, 5755.42529296875), (93.0343017578125, 7482.1435546875), (94.041954040527344, 73691.3046875), (95.037254333496094, 397451.59375), (95.050102233886719, 8673.408203125), (96.021392822265625, 13922.8564453125), (96.045242309570312, 12622.384765625), (104.77851867675781, 6819.17333984375), (110.06056976318359, 2454547.25), (111.04457855224609, 417889.0), (111.06389617919922, 69091.0), (111.42147827148438, 5871.46142578125), (120.04474639892578, 33679.765625), (121.0289306640625, 80050.4375), (122.03661346435547, 124033.046875), (123.03994750976562, 30823.572265625), (124.03955841064453, 9467.6982421875), (137.05992126464844, 248825.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UGVVZFVORJSZDD-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.30053291859E-4,"UGVVZFVORJSZDD-UHFFFAOYSA-N",167138,null,null,"No description","C5H9NO2",{"$nulls":3},"InChI=1S/C5H9NO2/c7-3-4-1-5(8)2-6-4/h3-6,8H,1-2H2","UGVVZFVORJSZDD-UHFFFAOYSA-N",{"$nulls":6},115.063328528,"Untitled","InChI=1S/C5H9NO2/c7-3-4-1-5(8)2-6-4/h3-6,8H,1-2H2","UGVVZFVORJSZDD-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c7-3-4-1-5(8)2-6-4/h3-6,8H,1-2H2","UGVVZFVORJSZDD-UHFFFAOYSA-N",0,0,0,{"$nulls":5},167138,null,null,"No description","C5H9NO2",{"$nulls":3},"InChI=1S/C5H9NO2/c7-3-4-1-5(8)2-6-4/h3-6,8H,1-2H2","UGVVZFVORJSZDD-UHFFFAOYSA-N",{"$nulls":6},115.063328528,"Untitled","InChI=1S/C5H9NO2/c7-3-4-1-5(8)2-6-4/h3-6,8H,1-2H2","UGVVZFVORJSZDD-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c7-3-4-1-5(8)2-6-4/h3-6,8H,1-2H2","UGVVZFVORJSZDD-UHFFFAOYSA-N",0,0,0,{"$nulls":5},704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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(120.04474639892578, 33679.765625), (121.0289306640625, 80050.4375), (122.03661346435547, 124033.046875), (123.03994750976562, 30823.572265625), (124.03955841064453, 9467.6982421875), (137.05992126464844, 248825.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WNNNWFKQCKFSDK-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000186425602317,"WNNNWFKQCKFSDK-UHFFFAOYSA-N",135603,{"$nulls":3},"C5H9NO2",{"$nulls":3},"InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)","WNNNWFKQCKFSDK-UHFFFAOYSA-N",{"$nulls":6},115.063328528,"2-aminopent-4-enoic acid","InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)","WNNNWFKQCKFSDK-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)","WNNNWFKQCKFSDK-UHFFFAOYSA-N",0,1,0,14044,"http://pubchem.ncbi.nlm.nih.gov/compound/14044","wikidata","2-aminopent-4-enoic acid///7685-44-1///DL-Allylglycine///2-Amino-4-pentenoic acid///dl-c-Allylglycine///DL-2-Allylglycine///Dl-2-Amino-4-Pentenoic Acid///4-Pentenoic acid, 2-amino-///ALLYLGLYCINE///1069-48-3///D-Allylglycine///dl-2-Amino-1-pentenoic acid///WNNNWFKQCKFSDK-UHFFFAOYSA-N///2-Allyl-L-glycine///2-Amino-4-pentanoic acid///ACMC-209tv7///SCHEMBL44428///A8378_SIGMA///DL-2-Aminopent-4-enoic acid///AC1Q508X///CTK0G3168///AC1L2308///DL-2-AMINO-4-PENTENOICACID///NSC20898///NSC70870///(+/-)-2-Amino-4-pentenoic acid///EINECS 231-689-8///ANW-54684///NSC 20898///NSC-20898///NSC-70870///AKOS000197494///AKOS016842838///MCULE-8721864064///NE32636///VZ23788///4-Pentenoic acid, 2-amino-, (+/-)-///AK-40027///AM003797///AN-25181///AN-48384///BP-12843///SC-10030///AB0049426///AI3-52415///LS-187035///LS-187652///TR-032321///4-Pentenoic acid, 2-amino-, (.+/-.)-///4CH-018013",null,135603,{"$nulls":3},"C5H9NO2",{"$nulls":3},"InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)","WNNNWFKQCKFSDK-UHFFFAOYSA-N",{"$nulls":6},115.063328528,"2-aminopent-4-enoic acid","InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)","WNNNWFKQCKFSDK-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)","WNNNWFKQCKFSDK-UHFFFAOYSA-N",0,1,0,14044,"http://pubchem.ncbi.nlm.nih.gov/compound/14044","wikidata","2-aminopent-4-enoic acid///7685-44-1///DL-Allylglycine///2-Amino-4-pentenoic acid///dl-c-Allylglycine///DL-2-Allylglycine///Dl-2-Amino-4-Pentenoic Acid///4-Pentenoic acid, 2-amino-///ALLYLGLYCINE///1069-48-3///D-Allylglycine///dl-2-Amino-1-pentenoic acid///WNNNWFKQCKFSDK-UHFFFAOYSA-N///2-Allyl-L-glycine///2-Amino-4-pentanoic acid///ACMC-209tv7///SCHEMBL44428///A8378_SIGMA///DL-2-Aminopent-4-enoic acid///AC1Q508X///CTK0G3168///AC1L2308///DL-2-AMINO-4-PENTENOICACID///NSC20898///NSC70870///(+/-)-2-Amino-4-pentenoic acid///EINECS 231-689-8///ANW-54684///NSC 20898///NSC-20898///NSC-70870///AKOS000197494///AKOS016842838///MCULE-8721864064///NE32636///VZ23788///4-Pentenoic acid, 2-amino-, (+/-)-///AK-40027///AM003797///AN-25181///AN-48384///BP-12843///SC-10030///AB0049426///AI3-52415///LS-187035///LS-187652///TR-032321///4-Pentenoic acid, 2-amino-, (.+/-.)-///4CH-018013",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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(93.046157836914062, 3191.3828125), (94.065818786621094, 15652.03125), (94.622611999511719, 3536.917236328125), (95.037269592285156, 29637.314453125), (95.049560546875, 4063.103515625), (96.021293640136719, 24885.01953125), (96.044990539550781, 259752.078125), (96.080703735351562, 3324.624755859375), (97.048568725585938, 3792.765625), (97.991920471191406, 7058.57373046875), (108.0447998046875, 66298.1640625), (109.05307769775391, 4300.26025390625), (110.06048583984375, 168350.6875), (111.00818634033203, 4764.07275390625), (111.03188323974609, 28022.869140625), (111.04450988769531, 765342.125), (111.09197235107422, 4361.5908203125), (116.00135803222656, 4048.10302734375), (116.97270965576172, 4331.4482421875), (120.04473114013672, 33718.69921875), (121.02876281738281, 71497.578125), (121.06546783447266, 3643.3115234375), (122.03163909912109, 3746.4306640625), (124.03959655761719, 62411.640625), (128.95082092285156, 3691.812255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YNBADRVTZLEFNH-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0197643978666,"YNBADRVTZLEFNH-UHFFFAOYSA-N",148703,{"$nulls":3},"C7H7NO2","HMDB29806","http://www.hmdb.ca/metabolites/HMDB29806",null,"InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"METHYL NICOTINATE","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",0,1,0,7151,"http://pubchem.ncbi.nlm.nih.gov/compound/7151","hmdb","METHYL NICOTINATE///93-60-7///Nikomet///Nicotinic acid methyl ester///Methylnicotinate///Nicometh///Methyl 3-pyridinecarboxylate///methyl pyridine-3-carboxylate///3-Pyridinecarboxylic acid, methyl ester///Methyl-nicotinate///Nicotinic acid, methyl ester///3-(Carbomethoxy)pyridine///m-(Methoxycarbonyl)pyridine///3-(Methoxycarbonyl)pyridine///3-Picolinic acid methyl ester///UNII-7B1AVU9DJN///NSC 13126///FEMA No. 3709///YNBADRVTZLEFNH-UHFFFAOYSA-N///EINECS 202-261-8///MFCD00006388///3-Carbomethoxypyridine///BRN 0113951///NCGC00159479-02///AI3-19241///WLN: T6NJ CVO1///DSSTox_CID_24471///DSSTox_RID_80253///DSSTox_GSID_44471///CAS-93-60-7///123574-61-8///Heat spray///3PyrCOOMe///Heat spray (TN)///Nicotinic acid methyl///ACMC-20aioj///PubChem11724///AC1Q5ZBZ///7B1AVU9DJN///Methyl nicotinate (USAN)///AC1L1O4J///SCHEMBL24566///M59203_ALDRICH///KSC274Q6R///W370908_ALDRICH///CHEMBL379845///ZINC1706///3-Picolinic acid  methyl ester///72420_FLUKA///BB_SC-6260",null,148703,{"$nulls":3},"C7H7NO2","HMDB29806","http://www.hmdb.ca/metabolites/HMDB29806",null,"InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"METHYL NICOTINATE","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",0,1,0,7151,"http://pubchem.ncbi.nlm.nih.gov/compound/7151","hmdb","METHYL NICOTINATE///93-60-7///Nikomet///Nicotinic acid methyl ester///Methylnicotinate///Nicometh///Methyl 3-pyridinecarboxylate///methyl pyridine-3-carboxylate///3-Pyridinecarboxylic acid, methyl ester///Methyl-nicotinate///Nicotinic acid, methyl ester///3-(Carbomethoxy)pyridine///m-(Methoxycarbonyl)pyridine///3-(Methoxycarbonyl)pyridine///3-Picolinic acid methyl ester///UNII-7B1AVU9DJN///NSC 13126///FEMA No. 3709///YNBADRVTZLEFNH-UHFFFAOYSA-N///EINECS 202-261-8///MFCD00006388///3-Carbomethoxypyridine///BRN 0113951///NCGC00159479-02///AI3-19241///WLN: T6NJ CVO1///DSSTox_CID_24471///DSSTox_RID_80253///DSSTox_GSID_44471///CAS-93-60-7///123574-61-8///Heat spray///3PyrCOOMe///Heat spray (TN)///Nicotinic acid methyl///ACMC-20aioj///PubChem11724///AC1Q5ZBZ///7B1AVU9DJN///Methyl nicotinate (USAN)///AC1L1O4J///SCHEMBL24566///M59203_ALDRICH///KSC274Q6R///W370908_ALDRICH///CHEMBL379845///ZINC1706///3-Picolinic acid  methyl ester///72420_FLUKA///BB_SC-6260",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.6090609,5285412,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039596557617188, 2648.145751953125), (53.225383758544922, 2483.943359375), (55.018825531005859, 5281.125), (55.055229187011719, 12989.349609375), (55.935462951660156, 7027.5244140625), (56.943073272705078, 3245.380126953125), (56.965766906738281, 567071.625), (57.935638427734375, 4636.2744140625), (65.039413452148438, 22419.55078125), (67.04248046875, 6785.88330078125), (67.055274963378906, 10606.9306640625), (68.026588439941406, 16990.361328125), (68.050361633300781, 14313.4423828125), (68.997962951660156, 22385.419921875), (70.065986633300781, 32306.66796875), (71.660400390625, 2814.801513671875), (72.938018798828125, 5499.95263671875), (77.314109802246094, 3124.13720703125), (78.0345458984375, 28970.3984375), (78.931159973144531, 4556.8369140625), (79.018730163574219, 5650.935546875), (79.042556762695312, 11854.5390625), (79.406402587890625, 3029.514892578125), (79.576637268066406, 3202.641845703125), (80.05023193359375, 6459.72119140625), (81.034317016601562, 3804.503173828125), (82.065811157226562, 5529.21435546875), (83.049972534179688, 13930.3955078125), (90.810501098632812, 2745.3583984375), (92.050117492675781, 12722.2216796875), (93.033683776855469, 10200.646484375), (93.046157836914062, 3191.3828125), (94.065818786621094, 15652.03125), (94.622611999511719, 3536.917236328125), (95.037269592285156, 29637.314453125), (95.049560546875, 4063.103515625), (96.021293640136719, 24885.01953125), (96.044990539550781, 259752.078125), (96.080703735351562, 3324.624755859375), (97.048568725585938, 3792.765625), (97.991920471191406, 7058.57373046875), (108.0447998046875, 66298.1640625), (109.05307769775391, 4300.26025390625), (110.06048583984375, 168350.6875), (111.00818634033203, 4764.07275390625), (111.03188323974609, 28022.869140625), (111.04450988769531, 765342.125), (111.09197235107422, 4361.5908203125), (116.00135803222656, 4048.10302734375), (116.97270965576172, 4331.4482421875), (120.04473114013672, 33718.69921875), (121.02876281738281, 71497.578125), (121.06546783447266, 3643.3115234375), (122.03163909912109, 3746.4306640625), (124.03959655761719, 62411.640625), (128.95082092285156, 3691.812255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RWZYAGGXGHYGMB-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0144456888841,"RWZYAGGXGHYGMB-UHFFFAOYSA-N",110602,"CHEBI:30754///CHEBI:16567","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30754///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16567","An aminobenzoic acid that is benzoic acid having a single amino substituent located at position 2. It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system.///An aminobenzoate that is the conjugate base of anthranilic acid, obtained by deprotonation of the carboxy group.","C7H7NO2","HMDB01123","http://www.hmdb.ca/metabolites/HMDB01123",null,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",null,"C00108","http://www.genome.jp/dbget-bin/www_bget?C00108",null,null,"ANTHRANILATE",137.047678464,"anthranilic acid","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",0,1,0,227,"http://pubchem.ncbi.nlm.nih.gov/compound/227","chebi///msmls///wikidata///metacyc///hmdb","anthranilic acid///2-aminobenzoic acid///o-aminobenzoic acid///118-92-3///anthranilate///o-Anthranilic acid///o-Carboxyaniline///2-Carboxyaniline///vitamin L1///Benzoic acid, 2-amino-///1-Amino-2-carboxybenzene///Carboxyaniline///2-amino-Benzoic acid///Vitamin L///Kyselina anthranilova///Kyselina o-aminobenzoova///Benzoic acid, o-amino-///NCI-C01730///Anthranate///Caswell No. 033G///Anthranic acid///o-Anthranilate///o-amino-Benzoate///2-amino-Benzoate///6-AMINOBENZOIC ACID///amino benzoic acid///anthranilic acid gr///Kyselina anthranilova [Czech]///2-Aminophenylacetate///o-Aminobenzoate///o-amino-Benzoic acid///2-amino benzoic acid///Benzoic acid, amino-///Kyselina o-aminobenzoova [Czech]///NSC 144///H-2-Abz-OH///CCRIS 49///BRN 0471803///UNII-0YS975XI6W///AI3-02408///CHEBI:30754///HSDB 1321///RWZYAGGXGHYGMB-UHFFFAOYSA-N///EINECS 204-287-5///SBB007560///NCGC00091175-01///DSSTox_CID_94///Cupric anthranilate///NSC 3937///DSSTox_RID_75363",null,110602,"CHEBI:30754///CHEBI:16567","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30754///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16567","An aminobenzoic acid that is benzoic acid having a single amino substituent located at position 2. It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system.///An aminobenzoate that is the conjugate base of anthranilic acid, obtained by deprotonation of the carboxy group.","C7H7NO2","HMDB01123","http://www.hmdb.ca/metabolites/HMDB01123",null,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",null,"C00108","http://www.genome.jp/dbget-bin/www_bget?C00108",null,null,"ANTHRANILATE",137.047678464,"anthranilic acid","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",0,1,0,227,"http://pubchem.ncbi.nlm.nih.gov/compound/227","chebi///msmls///wikidata///metacyc///hmdb","anthranilic acid///2-aminobenzoic acid///o-aminobenzoic acid///118-92-3///anthranilate///o-Anthranilic acid///o-Carboxyaniline///2-Carboxyaniline///vitamin L1///Benzoic acid, 2-amino-///1-Amino-2-carboxybenzene///Carboxyaniline///2-amino-Benzoic acid///Vitamin L///Kyselina anthranilova///Kyselina o-aminobenzoova///Benzoic acid, o-amino-///NCI-C01730///Anthranate///Caswell No. 033G///Anthranic acid///o-Anthranilate///o-amino-Benzoate///2-amino-Benzoate///6-AMINOBENZOIC ACID///amino benzoic acid///anthranilic acid gr///Kyselina anthranilova [Czech]///2-Aminophenylacetate///o-Aminobenzoate///o-amino-Benzoic acid///2-amino benzoic acid///Benzoic acid, amino-///Kyselina o-aminobenzoova [Czech]///NSC 144///H-2-Abz-OH///CCRIS 49///BRN 0471803///UNII-0YS975XI6W///AI3-02408///CHEBI:30754///HSDB 1321///RWZYAGGXGHYGMB-UHFFFAOYSA-N///EINECS 204-287-5///SBB007560///NCGC00091175-01///DSSTox_CID_94///Cupric anthranilate///NSC 3937///DSSTox_RID_75363",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.6090609,5285412,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039596557617188, 2648.145751953125), (53.225383758544922, 2483.943359375), (55.018825531005859, 5281.125), (55.055229187011719, 12989.349609375), (55.935462951660156, 7027.5244140625), (56.943073272705078, 3245.380126953125), (56.965766906738281, 567071.625), (57.935638427734375, 4636.2744140625), (65.039413452148438, 22419.55078125), (67.04248046875, 6785.88330078125), (67.055274963378906, 10606.9306640625), (68.026588439941406, 16990.361328125), (68.050361633300781, 14313.4423828125), (68.997962951660156, 22385.419921875), (70.065986633300781, 32306.66796875), (71.660400390625, 2814.801513671875), (72.938018798828125, 5499.95263671875), (77.314109802246094, 3124.13720703125), (78.0345458984375, 28970.3984375), (78.931159973144531, 4556.8369140625), (79.018730163574219, 5650.935546875), (79.042556762695312, 11854.5390625), (79.406402587890625, 3029.514892578125), (79.576637268066406, 3202.641845703125), (80.05023193359375, 6459.72119140625), (81.034317016601562, 3804.503173828125), (82.065811157226562, 5529.21435546875), (83.049972534179688, 13930.3955078125), (90.810501098632812, 2745.3583984375), (92.050117492675781, 12722.2216796875), (93.033683776855469, 10200.646484375), (93.046157836914062, 3191.3828125), (94.065818786621094, 15652.03125), (94.622611999511719, 3536.917236328125), (95.037269592285156, 29637.314453125), (95.049560546875, 4063.103515625), (96.021293640136719, 24885.01953125), (96.044990539550781, 259752.078125), (96.080703735351562, 3324.624755859375), (97.048568725585938, 3792.765625), (97.991920471191406, 7058.57373046875), (108.0447998046875, 66298.1640625), (109.05307769775391, 4300.26025390625), (110.06048583984375, 168350.6875), (111.00818634033203, 4764.07275390625), (111.03188323974609, 28022.869140625), (111.04450988769531, 765342.125), (111.09197235107422, 4361.5908203125), (116.00135803222656, 4048.10302734375), (116.97270965576172, 4331.4482421875), (120.04473114013672, 33718.69921875), (121.02876281738281, 71497.578125), (121.06546783447266, 3643.3115234375), (122.03163909912109, 3746.4306640625), (124.03959655761719, 62411.640625), (128.95082092285156, 3691.812255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RZOKQIPOABEQAM-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0151875508105,"RZOKQIPOABEQAM-UHFFFAOYSA-N",111356,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",{"$nulls":5},"CPD-9030",137.047678464,"6-Methylnicotinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",0,1,0,137860,"http://pubchem.ncbi.nlm.nih.gov/compound/137860","metacyc","6-Methylnicotinic acid///3222-47-7///6-Methylpyridine-3-carboxylic acid///6-methyl nicotinic acid///2-Methylpyridine-5-carboxylic acid///RZOKQIPOABEQAM-UHFFFAOYSA-N///2-Methyl-5-pyridinecarboxylic acid///2-Methyl-5-pyridine carboxylic acid///MFCD00006341///SBB006666///3-pyridinecarboxylic acid, 6-methyl-///6-Methylnicotinicacid///PubChem1218///6-methyl nicotinicacid///6-methylnicotinoic acid///ACMC-209hrw///6-methyl-nicotinic acid///AC1L3BJ1///KSC223I4N///SCHEMBL181465///284750_ALDRICH///AC1Q2P25///AC1Q2P26///Jsp005965///CTK1C3446///ZINC391224///5-CARBOXY-2-METHYLPYRIDINE///6-methyl-3-pyridinecarboxylic acid///ACT02455///STR05891///6- methylpyridine-3-carboxylic acid///ANW-27306///BBL001602///CM-204///FC0307///NSC527351///RW1137///STL110021///AKOS000265507///AB00723///AC-2544///CS20324///LS20541///MCULE-5464563726///NSC-527351///PS-3681///RP01107///AJ-21070///AK-29149///AM803692",null,111356,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",{"$nulls":5},"CPD-9030",137.047678464,"6-Methylnicotinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",0,1,0,137860,"http://pubchem.ncbi.nlm.nih.gov/compound/137860","metacyc","6-Methylnicotinic acid///3222-47-7///6-Methylpyridine-3-carboxylic acid///6-methyl nicotinic acid///2-Methylpyridine-5-carboxylic acid///RZOKQIPOABEQAM-UHFFFAOYSA-N///2-Methyl-5-pyridinecarboxylic acid///2-Methyl-5-pyridine carboxylic acid///MFCD00006341///SBB006666///3-pyridinecarboxylic acid, 6-methyl-///6-Methylnicotinicacid///PubChem1218///6-methyl nicotinicacid///6-methylnicotinoic acid///ACMC-209hrw///6-methyl-nicotinic acid///AC1L3BJ1///KSC223I4N///SCHEMBL181465///284750_ALDRICH///AC1Q2P25///AC1Q2P26///Jsp005965///CTK1C3446///ZINC391224///5-CARBOXY-2-METHYLPYRIDINE///6-methyl-3-pyridinecarboxylic acid///ACT02455///STR05891///6- methylpyridine-3-carboxylic acid///ANW-27306///BBL001602///CM-204///FC0307///NSC527351///RW1137///STL110021///AKOS000265507///AB00723///AC-2544///CS20324///LS20541///MCULE-5464563726///NSC-527351///PS-3681///RP01107///AJ-21070///AK-29149///AM803692",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.6090609,5285412,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039596557617188, 2648.145751953125), (53.225383758544922, 2483.943359375), (55.018825531005859, 5281.125), (55.055229187011719, 12989.349609375), (55.935462951660156, 7027.5244140625), (56.943073272705078, 3245.380126953125), (56.965766906738281, 567071.625), (57.935638427734375, 4636.2744140625), (65.039413452148438, 22419.55078125), (67.04248046875, 6785.88330078125), (67.055274963378906, 10606.9306640625), (68.026588439941406, 16990.361328125), (68.050361633300781, 14313.4423828125), (68.997962951660156, 22385.419921875), (70.065986633300781, 32306.66796875), (71.660400390625, 2814.801513671875), (72.938018798828125, 5499.95263671875), (77.314109802246094, 3124.13720703125), (78.0345458984375, 28970.3984375), (78.931159973144531, 4556.8369140625), (79.018730163574219, 5650.935546875), (79.042556762695312, 11854.5390625), (79.406402587890625, 3029.514892578125), (79.576637268066406, 3202.641845703125), (80.05023193359375, 6459.72119140625), (81.034317016601562, 3804.503173828125), (82.065811157226562, 5529.21435546875), (83.049972534179688, 13930.3955078125), (90.810501098632812, 2745.3583984375), (92.050117492675781, 12722.2216796875), (93.033683776855469, 10200.646484375), (93.046157836914062, 3191.3828125), (94.065818786621094, 15652.03125), (94.622611999511719, 3536.917236328125), (95.037269592285156, 29637.314453125), (95.049560546875, 4063.103515625), (96.021293640136719, 24885.01953125), (96.044990539550781, 259752.078125), (96.080703735351562, 3324.624755859375), (97.048568725585938, 3792.765625), (97.991920471191406, 7058.57373046875), (108.0447998046875, 66298.1640625), (109.05307769775391, 4300.26025390625), (110.06048583984375, 168350.6875), (111.00818634033203, 4764.07275390625), (111.03188323974609, 28022.869140625), (111.04450988769531, 765342.125), (111.09197235107422, 4361.5908203125), (116.00135803222656, 4048.10302734375), (116.97270965576172, 4331.4482421875), (120.04473114013672, 33718.69921875), (121.02876281738281, 71497.578125), (121.06546783447266, 3643.3115234375), (122.03163909912109, 3746.4306640625), (124.03959655761719, 62411.640625), (128.95082092285156, 3691.812255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PLAZTCDQAHEYBI-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0163291739671,"PLAZTCDQAHEYBI-UHFFFAOYSA-N",94455,"CHEBI:33098","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33098","A mononitrotoluene that is toluene carrying a nitro substituent at position 2.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",null,"C19597","http://www.genome.jp/dbget-bin/www_bget?C19597",null,null,"2-NITROTOLUENE",137.047678464,"2-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",0,1,0,6944,"http://pubchem.ncbi.nlm.nih.gov/compound/6944","chebi///wikidata///metacyc","2-Nitrotoluene///1-Methyl-2-nitrobenzene///O-NITROTOLUENE///88-72-2///o-Nitrotoluol///o-Methylnitrobenzene///Benzene, 1-methyl-2-nitro-///Toluene, o-nitro-///2-Methyl-1-nitrobenzene///2-Nitrotoluol///2-Methylnitrobenzene///Mononitrotoluene///1-methyl-2-nitro-benzene///Nitrotoluene, o-///NITROTOLUENE///Nitrotoluene, o-isomer///alpha-Methylnitrobenzene///NSC 9577///ONT///MLS001055384///CCRIS 1224///CHEBI:33098///HSDB 2189///PLAZTCDQAHEYBI-UHFFFAOYSA-N///EINECS 201-853-3///o-NT///SMR000677946///AI3-16311///DSSTox_CID_5791///DSSTox_RID_77923///DSSTox_GSID_25791///CAS-88-72-2///1321-12-6///57158-05-1///2-nitro toluene///Methylnitrobenzene///o-nitrophenylmethane///o-methyl nitrobenzene///2-methyl-nitrobenzene///o-NITRO TOLUENE///o-Nitrotoluene, liquid///ACMC-1BKHO///TOLUENE,2-NITRO///AC1L1NND///AC1Q5AUO///UNII-6Q9N88YIAY///cid_6944///WLN: WNR B1///6Q9N88YIAY///SCHEMBL26788",null,94455,"CHEBI:33098","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33098","A mononitrotoluene that is toluene carrying a nitro substituent at position 2.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",null,"C19597","http://www.genome.jp/dbget-bin/www_bget?C19597",null,null,"2-NITROTOLUENE",137.047678464,"2-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",0,1,0,6944,"http://pubchem.ncbi.nlm.nih.gov/compound/6944","chebi///wikidata///metacyc","2-Nitrotoluene///1-Methyl-2-nitrobenzene///O-NITROTOLUENE///88-72-2///o-Nitrotoluol///o-Methylnitrobenzene///Benzene, 1-methyl-2-nitro-///Toluene, o-nitro-///2-Methyl-1-nitrobenzene///2-Nitrotoluol///2-Methylnitrobenzene///Mononitrotoluene///1-methyl-2-nitro-benzene///Nitrotoluene, o-///NITROTOLUENE///Nitrotoluene, o-isomer///alpha-Methylnitrobenzene///NSC 9577///ONT///MLS001055384///CCRIS 1224///CHEBI:33098///HSDB 2189///PLAZTCDQAHEYBI-UHFFFAOYSA-N///EINECS 201-853-3///o-NT///SMR000677946///AI3-16311///DSSTox_CID_5791///DSSTox_RID_77923///DSSTox_GSID_25791///CAS-88-72-2///1321-12-6///57158-05-1///2-nitro toluene///Methylnitrobenzene///o-nitrophenylmethane///o-methyl nitrobenzene///2-methyl-nitrobenzene///o-NITRO TOLUENE///o-Nitrotoluene, liquid///ACMC-1BKHO///TOLUENE,2-NITRO///AC1L1NND///AC1Q5AUO///UNII-6Q9N88YIAY///cid_6944///WLN: WNR B1///6Q9N88YIAY///SCHEMBL26788",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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3245.380126953125), (56.965766906738281, 567071.625), (57.935638427734375, 4636.2744140625), (65.039413452148438, 22419.55078125), (67.04248046875, 6785.88330078125), (67.055274963378906, 10606.9306640625), (68.026588439941406, 16990.361328125), (68.050361633300781, 14313.4423828125), (68.997962951660156, 22385.419921875), (70.065986633300781, 32306.66796875), (71.660400390625, 2814.801513671875), (72.938018798828125, 5499.95263671875), (77.314109802246094, 3124.13720703125), (78.0345458984375, 28970.3984375), (78.931159973144531, 4556.8369140625), (79.018730163574219, 5650.935546875), (79.042556762695312, 11854.5390625), (79.406402587890625, 3029.514892578125), (79.576637268066406, 3202.641845703125), (80.05023193359375, 6459.72119140625), (81.034317016601562, 3804.503173828125), (82.065811157226562, 5529.21435546875), (83.049972534179688, 13930.3955078125), (90.810501098632812, 2745.3583984375), (92.050117492675781, 12722.2216796875), (93.033683776855469, 10200.646484375), (93.046157836914062, 3191.3828125), (94.065818786621094, 15652.03125), (94.622611999511719, 3536.917236328125), (95.037269592285156, 29637.314453125), (95.049560546875, 4063.103515625), (96.021293640136719, 24885.01953125), (96.044990539550781, 259752.078125), (96.080703735351562, 3324.624755859375), (97.048568725585938, 3792.765625), (97.991920471191406, 7058.57373046875), (108.0447998046875, 66298.1640625), (109.05307769775391, 4300.26025390625), (110.06048583984375, 168350.6875), (111.00818634033203, 4764.07275390625), (111.03188323974609, 28022.869140625), (111.04450988769531, 765342.125), (111.09197235107422, 4361.5908203125), (116.00135803222656, 4048.10302734375), (116.97270965576172, 4331.4482421875), (120.04473114013672, 33718.69921875), (121.02876281738281, 71497.578125), (121.06546783447266, 3643.3115234375), (122.03163909912109, 3746.4306640625), (124.03959655761719, 62411.640625), (128.95082092285156, 3691.812255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XFDUHJPVQKIXHO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0134515687315,"XFDUHJPVQKIXHO-UHFFFAOYSA-N",140109,"CHEBI:42682///CHEBI:30761","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42682///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30761","An aminobenzoic acid carrying an amino group at position 3.","C7H7NO2","HMDB01891","http://www.hmdb.ca/metabolites/HMDB01891",null,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14885",137.047678464,"3-AMINOBENZOIC ACID","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",0,1,0,7419,"http://pubchem.ncbi.nlm.nih.gov/compound/7419","chebi///wikidata///metacyc///hmdb","3-AMINOBENZOIC ACID///99-05-8///m-Aminobenzoic acid///m-Carboxyaniline///3-Carboxyaniline///Benzoic acid, 3-amino-///Benzoic acid, m-amino-///Aniline-3-carboxylic acid///MABA///M-Amonibenzoate///m-Aminobenzoesaeure///3-AminobenzoicAcid///3-Aminobenzoesaeure///M-Amonibenzoic acid///meta-aminobenzoic acid///Aniline-3-carboxylate///3-Amino-Benzoic Acid///UNII-G2X3B3O37U///CHEMBL307782///CHEBI:42682///XFDUHJPVQKIXHO-UHFFFAOYSA-N///EINECS 202-724-4///MFCD00007795///NSC 15012///SBB028148///BRN 0471603///AI3-04707///GAB///SMR000059135///m-amino benzoic acid///3-amino benzoic acid///3-anilinecarboxylic acid///AC1L1OPY///WLN: ZR CVQ///Oprea1_172994///SCHEMBL27648///KSC201Q0P///MLS000069458///MLS001076476///127671_ALDRICH///AC1Q51F5///G2X3B3O37U///06920_FLUKA///HMDB01891///HMS2236H06///HMS3369J18///ZINC388179///ACMC-209794///NSC15012///STR00672",null,140109,"CHEBI:42682///CHEBI:30761","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42682///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30761","An aminobenzoic acid carrying an amino group at position 3.","C7H7NO2","HMDB01891","http://www.hmdb.ca/metabolites/HMDB01891",null,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14885",137.047678464,"3-AMINOBENZOIC ACID","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",0,1,0,7419,"http://pubchem.ncbi.nlm.nih.gov/compound/7419","chebi///wikidata///metacyc///hmdb","3-AMINOBENZOIC ACID///99-05-8///m-Aminobenzoic acid///m-Carboxyaniline///3-Carboxyaniline///Benzoic acid, 3-amino-///Benzoic acid, m-amino-///Aniline-3-carboxylic acid///MABA///M-Amonibenzoate///m-Aminobenzoesaeure///3-AminobenzoicAcid///3-Aminobenzoesaeure///M-Amonibenzoic acid///meta-aminobenzoic acid///Aniline-3-carboxylate///3-Amino-Benzoic Acid///UNII-G2X3B3O37U///CHEMBL307782///CHEBI:42682///XFDUHJPVQKIXHO-UHFFFAOYSA-N///EINECS 202-724-4///MFCD00007795///NSC 15012///SBB028148///BRN 0471603///AI3-04707///GAB///SMR000059135///m-amino benzoic acid///3-amino benzoic acid///3-anilinecarboxylic acid///AC1L1OPY///WLN: ZR CVQ///Oprea1_172994///SCHEMBL27648///KSC201Q0P///MLS000069458///MLS001076476///127671_ALDRICH///AC1Q51F5///G2X3B3O37U///06920_FLUKA///HMDB01891///HMS2236H06///HMS3369J18///ZINC388179///ACMC-209794///NSC15012///STR00672",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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(93.046157836914062, 3191.3828125), (94.065818786621094, 15652.03125), (94.622611999511719, 3536.917236328125), (95.037269592285156, 29637.314453125), (95.049560546875, 4063.103515625), (96.021293640136719, 24885.01953125), (96.044990539550781, 259752.078125), (96.080703735351562, 3324.624755859375), (97.048568725585938, 3792.765625), (97.991920471191406, 7058.57373046875), (108.0447998046875, 66298.1640625), (109.05307769775391, 4300.26025390625), (110.06048583984375, 168350.6875), (111.00818634033203, 4764.07275390625), (111.03188323974609, 28022.869140625), (111.04450988769531, 765342.125), (111.09197235107422, 4361.5908203125), (116.00135803222656, 4048.10302734375), (116.97270965576172, 4331.4482421875), (120.04473114013672, 33718.69921875), (121.02876281738281, 71497.578125), (121.06546783447266, 3643.3115234375), (122.03163909912109, 3746.4306640625), (124.03959655761719, 62411.640625), (128.95082092285156, 3691.812255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PWXJULSLLONQHY-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0103053779931,"PWXJULSLLONQHY-UHFFFAOYSA-N",97441,"CHEBI:52496","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52496",null,"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Phenylcarbamic acid","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",0,1,0,10392,"http://pubchem.ncbi.nlm.nih.gov/compound/10392","chebi","Phenylcarbamic acid///Carbanilic acid///Carbanilsaeure///Phenylcarbamidsaeure///n-carboxyaniline///N-Phenylformohydroxamic acid///N-Hydroxy-N-phenylformamide///CCRIS 5135///Formamide, N-hydroxy-N-phenyl-///501-82-6///FORMOHYDROXAMIC ACID, N-PHENYL-///BRN 2081248///phenyl-carbamic acid///Carbamic acid, phenyl-///Carbamic acid,N-phenyl-///AC1L1V3N///AC1Q5WW9///SCHEMBL7634///N-PHENYLCARBAMIC ACID///UNII-M19U56546G///CHEBI:52496///CTK4J2222///PWXJULSLLONQHY-UHFFFAOYSA-N///AR-1K6583///M19U56546G///LS-69721///OR256673///OR274355///0-15-00-00008 (Beilstein Handbook Reference)",null,97441,"CHEBI:52496","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52496",null,"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Phenylcarbamic acid","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",0,1,0,10392,"http://pubchem.ncbi.nlm.nih.gov/compound/10392","chebi","Phenylcarbamic acid///Carbanilic acid///Carbanilsaeure///Phenylcarbamidsaeure///n-carboxyaniline///N-Phenylformohydroxamic acid///N-Hydroxy-N-phenylformamide///CCRIS 5135///Formamide, N-hydroxy-N-phenyl-///501-82-6///FORMOHYDROXAMIC ACID, N-PHENYL-///BRN 2081248///phenyl-carbamic acid///Carbamic acid, phenyl-///Carbamic acid,N-phenyl-///AC1L1V3N///AC1Q5WW9///SCHEMBL7634///N-PHENYLCARBAMIC ACID///UNII-M19U56546G///CHEBI:52496///CTK4J2222///PWXJULSLLONQHY-UHFFFAOYSA-N///AR-1K6583///M19U56546G///LS-69721///OR256673///OR274355///0-15-00-00008 (Beilstein Handbook Reference)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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(93.046157836914062, 3191.3828125), (94.065818786621094, 15652.03125), (94.622611999511719, 3536.917236328125), (95.037269592285156, 29637.314453125), (95.049560546875, 4063.103515625), (96.021293640136719, 24885.01953125), (96.044990539550781, 259752.078125), (96.080703735351562, 3324.624755859375), (97.048568725585938, 3792.765625), (97.991920471191406, 7058.57373046875), (108.0447998046875, 66298.1640625), (109.05307769775391, 4300.26025390625), (110.06048583984375, 168350.6875), (111.00818634033203, 4764.07275390625), (111.03188323974609, 28022.869140625), (111.04450988769531, 765342.125), (111.09197235107422, 4361.5908203125), (116.00135803222656, 4048.10302734375), (116.97270965576172, 4331.4482421875), (120.04473114013672, 33718.69921875), (121.02876281738281, 71497.578125), (121.06546783447266, 3643.3115234375), (122.03163909912109, 3746.4306640625), (124.03959655761719, 62411.640625), (128.95082092285156, 3691.812255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BPSNETAIJADFTO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0122862000882,"BPSNETAIJADFTO-UHFFFAOYSA-N",11062,{"$nulls":3},"C7H7NO2","HMDB60722","http://www.hmdb.ca/metabolites/HMDB60722",null,"InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"2-(pyridin-2-yl)acetic acid","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",0,1,0,85318,"http://pubchem.ncbi.nlm.nih.gov/compound/85318","hmdb","2-(pyridin-2-yl)acetic acid///13115-43-0///2-Pyridineacetic acid///2-PYRIDYLACETIC ACID///BPSNETAIJADFTO-UHFFFAOYSA-N///2-pyridyl-acetic acid///pyridine-2-acetic acid///pyridin-2-ylacetic acid///(2-pyridyl)-acetic acid///pyridin-2-yl-acetic acid///2-Pyridinylacetic acid #///2-PYRIDYLACETICACID///pyridine-2-yl-acetic acid///(pyridin-2-yl)acetic acid///2-pyridin-2-ylacetic acid///AC1Q5VK9///2-(2-pyridinyl)acetic acid///SCHEMBL21298///AC1Q752C///2-(pyridin-2-yl)-acetic acid///CHEMBL1801660///UNII-13Z7401TV3///ZINC156530///AC1L3989///ANW-52566///AR-1E5287///AKOS000200429///13Z7401TV3///MCULE-6540788884///QC-1763///RP01106///TRA0035732///AJ-13833///AK-89545///BC653678///HE030327///HE274649///SC-20933///AB0039873///DB-050624///KB-175297///TX-016523///AM20050758///ST24027662///Y7391///A23992///W-205336///F1967-3208///2-(2-Pyridyl)acetic acid;Pyridine-2-acetic acid;2-Pyridylacetic acid",null,11062,{"$nulls":3},"C7H7NO2","HMDB60722","http://www.hmdb.ca/metabolites/HMDB60722",null,"InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"2-(pyridin-2-yl)acetic acid","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",0,1,0,85318,"http://pubchem.ncbi.nlm.nih.gov/compound/85318","hmdb","2-(pyridin-2-yl)acetic acid///13115-43-0///2-Pyridineacetic acid///2-PYRIDYLACETIC ACID///BPSNETAIJADFTO-UHFFFAOYSA-N///2-pyridyl-acetic acid///pyridine-2-acetic acid///pyridin-2-ylacetic acid///(2-pyridyl)-acetic acid///pyridin-2-yl-acetic acid///2-Pyridinylacetic acid #///2-PYRIDYLACETICACID///pyridine-2-yl-acetic acid///(pyridin-2-yl)acetic acid///2-pyridin-2-ylacetic acid///AC1Q5VK9///2-(2-pyridinyl)acetic acid///SCHEMBL21298///AC1Q752C///2-(pyridin-2-yl)-acetic acid///CHEMBL1801660///UNII-13Z7401TV3///ZINC156530///AC1L3989///ANW-52566///AR-1E5287///AKOS000200429///13Z7401TV3///MCULE-6540788884///QC-1763///RP01106///TRA0035732///AJ-13833///AK-89545///BC653678///HE030327///HE274649///SC-20933///AB0039873///DB-050624///KB-175297///TX-016523///AM20050758///ST24027662///Y7391///A23992///W-205336///F1967-3208///2-(2-Pyridyl)acetic acid;Pyridine-2-acetic acid;2-Pyridylacetic acid",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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(93.046157836914062, 3191.3828125), (94.065818786621094, 15652.03125), (94.622611999511719, 3536.917236328125), (95.037269592285156, 29637.314453125), (95.049560546875, 4063.103515625), (96.021293640136719, 24885.01953125), (96.044990539550781, 259752.078125), (96.080703735351562, 3324.624755859375), (97.048568725585938, 3792.765625), (97.991920471191406, 7058.57373046875), (108.0447998046875, 66298.1640625), (109.05307769775391, 4300.26025390625), (110.06048583984375, 168350.6875), (111.00818634033203, 4764.07275390625), (111.03188323974609, 28022.869140625), (111.04450988769531, 765342.125), (111.09197235107422, 4361.5908203125), (116.00135803222656, 4048.10302734375), (116.97270965576172, 4331.4482421875), (120.04473114013672, 33718.69921875), (121.02876281738281, 71497.578125), (121.06546783447266, 3643.3115234375), (122.03163909912109, 3746.4306640625), (124.03959655761719, 62411.640625), (128.95082092285156, 3691.812255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GFCNBJDXQMZOOC-AATRIKPKSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0100370493844,"GFCNBJDXQMZOOC-AATRIKPKSA-N",34429,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",{"$nulls":5},"SALICYLALDOXIME",137.047678464,"Salicylaldoxime","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H","GFCNBJDXQMZOOC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",0,1,0,5359280,"http://pubchem.ncbi.nlm.nih.gov/compound/5359280","wikidata///metacyc","Salicylaldoxime///Saldox///Salicylaldehydoxime///o-Hydroxybenzaldoxime///2-Hydroxybenzaldoxime///2-Hydroxybenzaldehyde oxime///Benzaldehyde, 2-hydroxy-, oxime///o-Hydroxybenzaldehyde oxime///Salicylaldehyde oxime///(2-Hydroxyphenylmethylene)azanol///NSC 5057///UNII-2QTV2A0T5Q///2QTV2A0T5Q///SALICYLALDEHYDE, OXIME///2-[(hydroxyimino)methyl]phenol///94-67-7///EINECS 202-353-8///BRN 1859881///AI3-10566///2-((hydroxyimino)methyl)phenol///ORIHZIZPTZTNCU-UHFFFAOYSA-N///ORIHZIZPTZTNCU-VMPITWQZSA-N///AC1NSDY3///84172_ALDRICH///SCHEMBL133728///SCHEMBL135614///ARONIS013932///SCHEMBL2596948///84172_FLUKA///(1Z)-2-hydroxybenzaldehyde oxime///MFCD00002120///SBB080181///2-[(1E)-(hydroxyimino)methyl]phenol///AKOS000119903///ZINC100199383///LS-144131///ST45050637///X6796///C-4384///1-08-00-00520 (Beilstein Handbook Reference)///T5666487///(6E)-6-[(hydroxyamino)methylidene]cyclohexa-2,4-dien-1-one",null,34429,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",{"$nulls":5},"SALICYLALDOXIME",137.047678464,"Salicylaldoxime","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H","GFCNBJDXQMZOOC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",0,1,0,5359280,"http://pubchem.ncbi.nlm.nih.gov/compound/5359280","wikidata///metacyc","Salicylaldoxime///Saldox///Salicylaldehydoxime///o-Hydroxybenzaldoxime///2-Hydroxybenzaldoxime///2-Hydroxybenzaldehyde oxime///Benzaldehyde, 2-hydroxy-, oxime///o-Hydroxybenzaldehyde oxime///Salicylaldehyde oxime///(2-Hydroxyphenylmethylene)azanol///NSC 5057///UNII-2QTV2A0T5Q///2QTV2A0T5Q///SALICYLALDEHYDE, OXIME///2-[(hydroxyimino)methyl]phenol///94-67-7///EINECS 202-353-8///BRN 1859881///AI3-10566///2-((hydroxyimino)methyl)phenol///ORIHZIZPTZTNCU-UHFFFAOYSA-N///ORIHZIZPTZTNCU-VMPITWQZSA-N///AC1NSDY3///84172_ALDRICH///SCHEMBL133728///SCHEMBL135614///ARONIS013932///SCHEMBL2596948///84172_FLUKA///(1Z)-2-hydroxybenzaldehyde oxime///MFCD00002120///SBB080181///2-[(1E)-(hydroxyimino)methyl]phenol///AKOS000119903///ZINC100199383///LS-144131///ST45050637///X6796///C-4384///1-08-00-00520 (Beilstein Handbook Reference)///T5666487///(6E)-6-[(hydroxyamino)methylidene]cyclohexa-2,4-dien-1-one",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.6090609,5285412,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039596557617188, 2648.145751953125), (53.225383758544922, 2483.943359375), (55.018825531005859, 5281.125), (55.055229187011719, 12989.349609375), (55.935462951660156, 7027.5244140625), (56.943073272705078, 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(93.046157836914062, 3191.3828125), (94.065818786621094, 15652.03125), (94.622611999511719, 3536.917236328125), (95.037269592285156, 29637.314453125), (95.049560546875, 4063.103515625), (96.021293640136719, 24885.01953125), (96.044990539550781, 259752.078125), (96.080703735351562, 3324.624755859375), (97.048568725585938, 3792.765625), (97.991920471191406, 7058.57373046875), (108.0447998046875, 66298.1640625), (109.05307769775391, 4300.26025390625), (110.06048583984375, 168350.6875), (111.00818634033203, 4764.07275390625), (111.03188323974609, 28022.869140625), (111.04450988769531, 765342.125), (111.09197235107422, 4361.5908203125), (116.00135803222656, 4048.10302734375), (116.97270965576172, 4331.4482421875), (120.04473114013672, 33718.69921875), (121.02876281738281, 71497.578125), (121.06546783447266, 3643.3115234375), (122.03163909912109, 3746.4306640625), (124.03959655761719, 62411.640625), (128.95082092285156, 3691.812255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BHLZAJPXLXRFAO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0218741930559,"BHLZAJPXLXRFAO-UHFFFAOYSA-N",9002,"CHEBI:20550","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:20550","A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen para- to the hydroxy group is substituted by an amino group.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"5-Aminosalicylaldehyde","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",0,1,0,9543212,"http://pubchem.ncbi.nlm.nih.gov/compound/9543212","chebi","5-Aminosalicylaldehyde///5-Amino-2-hydroxybenzaldehyde///Benzaldehyde, 5-amino-2-hydroxy-///5-AMINO SALICYLALDEHYDE///58186-71-3///2-Hydroxy-5-aminobenzaldehyde///SCHEMBL6380412///CHEBI:20550///CTK1F0323///BHLZAJPXLXRFAO-UHFFFAOYSA-N///SBB065213///ZINC38788649///AKOS006342430///MB01352///OR288998///BB 0262665///I01-7307",null,9002,"CHEBI:20550","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:20550","A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen para- to the hydroxy group is substituted by an amino group.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"5-Aminosalicylaldehyde","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",0,1,0,9543212,"http://pubchem.ncbi.nlm.nih.gov/compound/9543212","chebi","5-Aminosalicylaldehyde///5-Amino-2-hydroxybenzaldehyde///Benzaldehyde, 5-amino-2-hydroxy-///5-AMINO SALICYLALDEHYDE///58186-71-3///2-Hydroxy-5-aminobenzaldehyde///SCHEMBL6380412///CHEBI:20550///CTK1F0323///BHLZAJPXLXRFAO-UHFFFAOYSA-N///SBB065213///ZINC38788649///AKOS006342430///MB01352///OR288998///BB 0262665///I01-7307",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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3245.380126953125), (56.965766906738281, 567071.625), (57.935638427734375, 4636.2744140625), (65.039413452148438, 22419.55078125), (67.04248046875, 6785.88330078125), (67.055274963378906, 10606.9306640625), (68.026588439941406, 16990.361328125), (68.050361633300781, 14313.4423828125), (68.997962951660156, 22385.419921875), (70.065986633300781, 32306.66796875), (71.660400390625, 2814.801513671875), (72.938018798828125, 5499.95263671875), (77.314109802246094, 3124.13720703125), (78.0345458984375, 28970.3984375), (78.931159973144531, 4556.8369140625), (79.018730163574219, 5650.935546875), (79.042556762695312, 11854.5390625), (79.406402587890625, 3029.514892578125), (79.576637268066406, 3202.641845703125), (80.05023193359375, 6459.72119140625), (81.034317016601562, 3804.503173828125), (82.065811157226562, 5529.21435546875), (83.049972534179688, 13930.3955078125), (90.810501098632812, 2745.3583984375), (92.050117492675781, 12722.2216796875), (93.033683776855469, 10200.646484375), (93.046157836914062, 3191.3828125), (94.065818786621094, 15652.03125), (94.622611999511719, 3536.917236328125), (95.037269592285156, 29637.314453125), (95.049560546875, 4063.103515625), (96.021293640136719, 24885.01953125), (96.044990539550781, 259752.078125), (96.080703735351562, 3324.624755859375), (97.048568725585938, 3792.765625), (97.991920471191406, 7058.57373046875), (108.0447998046875, 66298.1640625), (109.05307769775391, 4300.26025390625), (110.06048583984375, 168350.6875), (111.00818634033203, 4764.07275390625), (111.03188323974609, 28022.869140625), (111.04450988769531, 765342.125), (111.09197235107422, 4361.5908203125), (116.00135803222656, 4048.10302734375), (116.97270965576172, 4331.4482421875), (120.04473114013672, 33718.69921875), (121.02876281738281, 71497.578125), (121.06546783447266, 3643.3115234375), (122.03163909912109, 3746.4306640625), (124.03959655761719, 62411.640625), (128.95082092285156, 3691.812255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HWMYXZFRJDEBKC-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0149837599986,"HWMYXZFRJDEBKC-UHFFFAOYSA-N",45313,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",{"$nulls":5},"CPD-9149",137.047678464,"5-Methylpicolinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",0,1,0,199575,"http://pubchem.ncbi.nlm.nih.gov/compound/199575","metacyc","5-Methylpicolinic acid///5-Methylpyridine-2-carboxylic acid///4434-13-3///5-Methyl-2-pyridinecarboxylic acid///Picolinic acid, 5-methyl-///5-Methylpyridine-2-carboxylicacid///SBB052876///2-Pyridinecarboxylic acid, 5-methyl-///BRN 0112043///5-methylpicolic acid///PubChem22648///ACMC-1AO0V///AC1L57NP///5-METHYLPICOLINICACID///SCHEMBL82620///CTK1D5971///HWMYXZFRJDEBKC-UHFFFAOYSA-N///ACT03808///ZINC2383150///5-methyl-pyridine-2-carboxylic acid///2-Pyridinecarboxylicacid, 5-methyl-///ANW-30092///MFCD01704358///AKOS012258416///AB09798///CG-0700///CM-1305///CS10458///MCULE-3552865301///RP01111///AC-14309///AJ-34942///AK-27814///BC207540///BR-27814///HE030322///KB-43823///SC-28824///SY013189///AB0003725///DB-013296///LS-109683///ST2412107///TR-017071///4CH-006680///AM20070237///FT-0647493///W6322///2-Pyridinecarboxylic acid, 5-methyl- (9CI)///M67425///S-3995///5-22-02-00333 (Beilstein Handbook Reference)///I02-0937",null,45313,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",{"$nulls":5},"CPD-9149",137.047678464,"5-Methylpicolinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",0,1,0,199575,"http://pubchem.ncbi.nlm.nih.gov/compound/199575","metacyc","5-Methylpicolinic acid///5-Methylpyridine-2-carboxylic acid///4434-13-3///5-Methyl-2-pyridinecarboxylic acid///Picolinic acid, 5-methyl-///5-Methylpyridine-2-carboxylicacid///SBB052876///2-Pyridinecarboxylic acid, 5-methyl-///BRN 0112043///5-methylpicolic acid///PubChem22648///ACMC-1AO0V///AC1L57NP///5-METHYLPICOLINICACID///SCHEMBL82620///CTK1D5971///HWMYXZFRJDEBKC-UHFFFAOYSA-N///ACT03808///ZINC2383150///5-methyl-pyridine-2-carboxylic acid///2-Pyridinecarboxylicacid, 5-methyl-///ANW-30092///MFCD01704358///AKOS012258416///AB09798///CG-0700///CM-1305///CS10458///MCULE-3552865301///RP01111///AC-14309///AJ-34942///AK-27814///BC207540///BR-27814///HE030322///KB-43823///SC-28824///SY013189///AB0003725///DB-013296///LS-109683///ST2412107///TR-017071///4CH-006680///AM20070237///FT-0647493///W6322///2-Pyridinecarboxylic acid, 5-methyl- (9CI)///M67425///S-3995///5-22-02-00333 (Beilstein Handbook Reference)///I02-0937",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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(93.046157836914062, 3191.3828125), (94.065818786621094, 15652.03125), (94.622611999511719, 3536.917236328125), (95.037269592285156, 29637.314453125), (95.049560546875, 4063.103515625), (96.021293640136719, 24885.01953125), (96.044990539550781, 259752.078125), (96.080703735351562, 3324.624755859375), (97.048568725585938, 3792.765625), (97.991920471191406, 7058.57373046875), (108.0447998046875, 66298.1640625), (109.05307769775391, 4300.26025390625), (110.06048583984375, 168350.6875), (111.00818634033203, 4764.07275390625), (111.03188323974609, 28022.869140625), (111.04450988769531, 765342.125), (111.09197235107422, 4361.5908203125), (116.00135803222656, 4048.10302734375), (116.97270965576172, 4331.4482421875), (120.04473114013672, 33718.69921875), (121.02876281738281, 71497.578125), (121.06546783447266, 3643.3115234375), (122.03163909912109, 3746.4306640625), (124.03959655761719, 62411.640625), (128.95082092285156, 3691.812255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QXSAKPUBHTZHKW-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0128872661971,"QXSAKPUBHTZHKW-UHFFFAOYSA-N",104153,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",{"$nulls":5},"CPD-17684",137.047678464,"4-Hydroxybenzamide","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",0,1,0,65052,"http://pubchem.ncbi.nlm.nih.gov/compound/65052","metacyc","4-Hydroxybenzamide///619-57-8///p-Hydroxybenzamide///Benzamide, 4-hydroxy-///4-Hydroxy-benzamide///CHEMBL123617///QXSAKPUBHTZHKW-UHFFFAOYSA-N///4-hydroxy benzamide///SBB058350///4-Hydroxybenzamide (p-Hydroxybenzamide)///41911-58-4///1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-HYDROXYPHENYL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE///4-oxidanylbenzamide///ZINC00157088///ACMC-1APVC///para-hydroxybenzoic amide///p-Hydroxyphenyl acetamide///AC1Q4ZDX///para-hydroxy benzoic amide///AC1L22HG///UNII-9OU5YD093J///Oprea1_692786///SCHEMBL162830///270253_ALDRICH///9OU5YD093J///SCHEMBL10792133///CTK2F7050///ZINC157088///EINECS 210-602-7///4-HYDROXY-BENZOIC ACID,AMIDE///ANW-34012///BDBM50106201///MFCD00007997///NSC524134///AKOS000121433///MCULE-2259075244///NSC 524134///NSC-524134///AJ-14878///AK-64212///AK151255///AN-46664///BC219028///KB-86414///OR000776///OR269360///ZB006549///AB1004383///AI3-15540///DB-054032",null,104153,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",{"$nulls":5},"CPD-17684",137.047678464,"4-Hydroxybenzamide","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",0,1,0,65052,"http://pubchem.ncbi.nlm.nih.gov/compound/65052","metacyc","4-Hydroxybenzamide///619-57-8///p-Hydroxybenzamide///Benzamide, 4-hydroxy-///4-Hydroxy-benzamide///CHEMBL123617///QXSAKPUBHTZHKW-UHFFFAOYSA-N///4-hydroxy benzamide///SBB058350///4-Hydroxybenzamide (p-Hydroxybenzamide)///41911-58-4///1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-HYDROXYPHENYL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE///4-oxidanylbenzamide///ZINC00157088///ACMC-1APVC///para-hydroxybenzoic amide///p-Hydroxyphenyl acetamide///AC1Q4ZDX///para-hydroxy benzoic amide///AC1L22HG///UNII-9OU5YD093J///Oprea1_692786///SCHEMBL162830///270253_ALDRICH///9OU5YD093J///SCHEMBL10792133///CTK2F7050///ZINC157088///EINECS 210-602-7///4-HYDROXY-BENZOIC ACID,AMIDE///ANW-34012///BDBM50106201///MFCD00007997///NSC524134///AKOS000121433///MCULE-2259075244///NSC 524134///NSC-524134///AJ-14878///AK-64212///AK151255///AN-46664///BC219028///KB-86414///OR000776///OR269360///ZB006549///AB1004383///AI3-15540///DB-054032",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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(93.046157836914062, 3191.3828125), (94.065818786621094, 15652.03125), (94.622611999511719, 3536.917236328125), (95.037269592285156, 29637.314453125), (95.049560546875, 4063.103515625), (96.021293640136719, 24885.01953125), (96.044990539550781, 259752.078125), (96.080703735351562, 3324.624755859375), (97.048568725585938, 3792.765625), (97.991920471191406, 7058.57373046875), (108.0447998046875, 66298.1640625), (109.05307769775391, 4300.26025390625), (110.06048583984375, 168350.6875), (111.00818634033203, 4764.07275390625), (111.03188323974609, 28022.869140625), (111.04450988769531, 765342.125), (111.09197235107422, 4361.5908203125), (116.00135803222656, 4048.10302734375), (116.97270965576172, 4331.4482421875), (120.04473114013672, 33718.69921875), (121.02876281738281, 71497.578125), (121.06546783447266, 3643.3115234375), (122.03163909912109, 3746.4306640625), (124.03959655761719, 62411.640625), (128.95082092285156, 3691.812255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QZYHIOPPLUPUJF-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0153025222811,"QZYHIOPPLUPUJF-UHFFFAOYSA-N",104829,"CHEBI:39931","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39931","A mononitrotoluene carrying a nitro group at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",null,"C19486","http://www.genome.jp/dbget-bin/www_bget?C19486",null,null,"3-NITROTOLUENE",137.047678464,"3-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",0,1,0,7422,"http://pubchem.ncbi.nlm.nih.gov/compound/7422","chebi///metacyc","3-Nitrotoluene///1-Methyl-3-nitrobenzene///m-Nitrotoluene///99-08-1///3-Nitrotoluol///Benzene, 1-methyl-3-nitro-///Toluene, m-nitro-///m-Methylnitrobenzene///3-Methylnitrobenzene///m-Nitrotoluol///meta-Nitrotoluol///1-methyl-3-nitro-benzene///Nitrotoluene, m-///Nitrotoluene, m-isomer///CCRIS 2312///CHEMBL114059///CHEBI:39931///HSDB 2937///QZYHIOPPLUPUJF-UHFFFAOYSA-N///NSC 9578///EINECS 202-728-6///DSSTox_CID_1831///DSSTox_RID_76354///DSSTox_GSID_21831///CAS-99-08-1///3NT///m-nitro toluene///AC1Q5ATZ///3-Methyl-1-nitrobenzene///AC1L1OQ7///NSC 9578 (Related)///WLN: WNR C1///SCHEMBL92055///N27314_ALDRICH///MLS001055494///UNII-29A9W826KQ///442394_SUPELCO///45986_RIEDEL///m-Nitrotoluene, liquid or solid///SCHEMBL10731554///45986_FLUKA///74070_FLUKA///CTK3J2824///NSC9578///29A9W826KQ///HMS3039H14///LTBB002341///ACMC-209796///NSC-9578///ZINC1700066",null,104829,"CHEBI:39931","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39931","A mononitrotoluene carrying a nitro group at position 3.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",null,"C19486","http://www.genome.jp/dbget-bin/www_bget?C19486",null,null,"3-NITROTOLUENE",137.047678464,"3-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N",0,1,0,7422,"http://pubchem.ncbi.nlm.nih.gov/compound/7422","chebi///metacyc","3-Nitrotoluene///1-Methyl-3-nitrobenzene///m-Nitrotoluene///99-08-1///3-Nitrotoluol///Benzene, 1-methyl-3-nitro-///Toluene, m-nitro-///m-Methylnitrobenzene///3-Methylnitrobenzene///m-Nitrotoluol///meta-Nitrotoluol///1-methyl-3-nitro-benzene///Nitrotoluene, m-///Nitrotoluene, m-isomer///CCRIS 2312///CHEMBL114059///CHEBI:39931///HSDB 2937///QZYHIOPPLUPUJF-UHFFFAOYSA-N///NSC 9578///EINECS 202-728-6///DSSTox_CID_1831///DSSTox_RID_76354///DSSTox_GSID_21831///CAS-99-08-1///3NT///m-nitro toluene///AC1Q5ATZ///3-Methyl-1-nitrobenzene///AC1L1OQ7///NSC 9578 (Related)///WLN: WNR C1///SCHEMBL92055///N27314_ALDRICH///MLS001055494///UNII-29A9W826KQ///442394_SUPELCO///45986_RIEDEL///m-Nitrotoluene, liquid or solid///SCHEMBL10731554///45986_FLUKA///74070_FLUKA///CTK3J2824///NSC9578///29A9W826KQ///HMS3039H14///LTBB002341///ACMC-209796///NSC-9578///ZINC1700066",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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(93.046157836914062, 3191.3828125), (94.065818786621094, 15652.03125), (94.622611999511719, 3536.917236328125), (95.037269592285156, 29637.314453125), (95.049560546875, 4063.103515625), (96.021293640136719, 24885.01953125), (96.044990539550781, 259752.078125), (96.080703735351562, 3324.624755859375), (97.048568725585938, 3792.765625), (97.991920471191406, 7058.57373046875), (108.0447998046875, 66298.1640625), (109.05307769775391, 4300.26025390625), (110.06048583984375, 168350.6875), (111.00818634033203, 4764.07275390625), (111.03188323974609, 28022.869140625), (111.04450988769531, 765342.125), (111.09197235107422, 4361.5908203125), (116.00135803222656, 4048.10302734375), (116.97270965576172, 4331.4482421875), (120.04473114013672, 33718.69921875), (121.02876281738281, 71497.578125), (121.06546783447266, 3643.3115234375), (122.03163909912109, 3746.4306640625), (124.03959655761719, 62411.640625), (128.95082092285156, 3691.812255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ALYNCZNDIQEVRV-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0134626272197,"ALYNCZNDIQEVRV-UHFFFAOYSA-N",3558,"CHEBI:30753///CHEBI:17836","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30753///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17836","An  aromatic amino-acid anion that is the conjugate base of 4-aminobenzoic acid.///An aminobenzoic acid in which the amino group is para to the carboxy group.","C7H7NO2","HMDB01392","http://www.hmdb.ca/metabolites/HMDB01392",null,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",null,"C00568","http://www.genome.jp/dbget-bin/www_bget?C00568",null,null,"P-AMINO-BENZOATE",137.047678464,"4-aminobenzoic acid","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",0,1,0,978,"http://pubchem.ncbi.nlm.nih.gov/compound/978","chebi///msmls///wikidata///metacyc///hmdb","4-aminobenzoic acid///p-aminobenzoic acid///150-13-0///PABA///para-aminobenzoic acid///Vitamin BX///Hachemina///Paraminol///Sunbrella///p-Carboxyaniline///4-Carboxyaniline///Pabacyd///Pabafilm///Pabamine///Paranate///Amben///p-Carboxyphenylamine///Potaba///Romavit///Bacterial vitamin H1///Vitamin H'///Anticanitic vitamin///Benzoic acid, 4-amino-///1-Amino-4-carboxybenzene///Chromotrichia factor///RVPaba Lipstick///Papacidum///Rvpaba///Trichochromogenic factor///Anti-chromotrichia factor///Pabagel///Pabanol///Acidum paraminobenzoicum///Benzoic acid, p-amino-///ABEE///Kyselina p-aminobenzoova///para-aminobenzoate///Anticantic vitamin///Vitamin H1///p-Aminobenzoesaeure///4-Aminobenzoesaeure///4-Carboxyphenylamine///p-amino-Benzoic acid///Acido p-aminobenzoico///PAB///4-AMINO-BENZOIC ACID///gamma-Aminobenzoic acid///benzoic acid, 4-amino///Caswell No. 033B///Actipol///Aniline-4-carboxylic acid///gamma-Aminobenzoate///Trochromogenic factor///4-Amino benzoic acid///Acido p-aminobenzoico [Italian]///Aniline-4-carboxylate///CHEBI:30753///Kyselina p-aminobenzoova [Czech]///Antichromotrichia factor///P-AMINO-BENZOATE///UNII-TL2TJE8QTX///Aminobenzoic acid (USP)///.gamma.-Aminobenzoic acid///CHEMBL542///EPA Pesticide Chemical Code 233300///BRN 0471605///AI3-02436///AMINOBENZOIC ACID, PARA///CCRIS 6209///HSDB 6840///Vitamin-?Bx///ALYNCZNDIQEVRV-UHFFFAOYSA-N///NSC 7627///Vitamin-?H1///EINECS 205-753-0///SBB058665///NCGC00091051-01///Aminobenzoic acid [USP]///DSSTox_CID_4466///DSSTox_RID_77411///DSSTox_GSID_24466///C7H6KNO2///CAS-150-13-0///SMR000471833///p-carboxy aniline///4-aminobenzoicacid///Aminobenzoate Acid///4-aminobenzoic-acid///p-amino benzoic acid///PubChem13422///Spectrum_000036///RVPaba lipstick (TN)///TL2TJE8QTX///AC1L1AGH///Spectrum2_000123///Spectrum3_000294///Spectrum4_000142///Spectrum5_000778///ACMC-209d3t///bmse000066///bmse000887///bmse000916///Epitope ID:115017///AMINOBENZOIC-4 ACID///AC1Q51TY///SCHEMBL8249///H-4-ABZ-OH///Oprea1_221096///BSPBio_001828///KBioGR_000584///KBioSS_000396///ZINC920///KSC176C0R///MLS001066325///MLS001335919///MLS001335920///A9878_SIGMA///BIDD:ER0375///DivK1c_000783///SPBio_000166///PARA AMINO BENZOIC ACID///100536_ALDRICH///429767_ALDRICH///442401_SUPELCO///RARECHEM AL BO 0238///component of Presun (Salt/Mix)///SCHEMBL13232108///06940_FLUKA///CTK0H6108///HMDB01392///KBio1_000783///KBio2_000396///KBio2_002964///KBio2_005532///KBio3_001328///PABA; Vitamin Bx; Vitamin H1///NSC7627///NINDS_000783///OTAVA-BB 1509951///150-13-0 4-aminobenzoic acid///HMS2269E10///LABOTEST-BB LTBB000459///WT266///ACN-S002281///ACT09225///HY-B1008///NSC-7627///Tox21_111069///Tox21_201702///Tox21_300087///ANW-21255///BDBM50145829///LABOTEST-BB LT03328355///LS-873///MFCD00007894///STK397441///AKOS000118983///Tox21_111069_1///AM86626///AN-8338///AS00762///CS-4505///DB02362///MCULE-3535374816///RP20337///RP20341///TRA0043379///IDI1_000783///NCGC00091051-02///NCGC00091051-03///NCGC00091051-04///NCGC00253923-01///NCGC00259251-01///4CN-1246///AC-11504///AJ-07938///AK-41178///BC227499///KB-36496///NCI60_041683///OR033996///OR343012///AB1002526///DB-028695///Sodium Aminobenzoate (4-Aminobenzoic Acid)///ST2411106///TL8001088///TR-032893///A0269///FT-0617557///ST50632536///3297-EP2308861A1///3297-EP2308868A1///3297-EP2311809A1///6761-EP1441224A2///6761-EP2295402A2///C00568///D02456///Q-9193///48316-EP2281563A1///48316-EP2308874A1///48316-EP2311494A1///3B4-0133///I01-2046///Q-200432///T6060463///F2191-0259///4A5E7DD8-8A22-4642-86BF-05B778C0C78E///InChI=1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10///8014-65-1",null,3558,"CHEBI:30753///CHEBI:17836","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30753///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17836","An  aromatic amino-acid anion that is the conjugate base of 4-aminobenzoic acid.///An aminobenzoic acid in which the amino group is para to the carboxy group.","C7H7NO2","HMDB01392","http://www.hmdb.ca/metabolites/HMDB01392",null,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",null,"C00568","http://www.genome.jp/dbget-bin/www_bget?C00568",null,null,"P-AMINO-BENZOATE",137.047678464,"4-aminobenzoic acid","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","ALYNCZNDIQEVRV-UHFFFAOYSA-N",0,1,0,978,"http://pubchem.ncbi.nlm.nih.gov/compound/978","chebi///msmls///wikidata///metacyc///hmdb","4-aminobenzoic acid///p-aminobenzoic acid///150-13-0///PABA///para-aminobenzoic acid///Vitamin BX///Hachemina///Paraminol///Sunbrella///p-Carboxyaniline///4-Carboxyaniline///Pabacyd///Pabafilm///Pabamine///Paranate///Amben///p-Carboxyphenylamine///Potaba///Romavit///Bacterial vitamin H1///Vitamin H'///Anticanitic vitamin///Benzoic acid, 4-amino-///1-Amino-4-carboxybenzene///Chromotrichia factor///RVPaba Lipstick///Papacidum///Rvpaba///Trichochromogenic factor///Anti-chromotrichia factor///Pabagel///Pabanol///Acidum paraminobenzoicum///Benzoic acid, p-amino-///ABEE///Kyselina p-aminobenzoova///para-aminobenzoate///Anticantic vitamin///Vitamin H1///p-Aminobenzoesaeure///4-Aminobenzoesaeure///4-Carboxyphenylamine///p-amino-Benzoic acid///Acido p-aminobenzoico///PAB///4-AMINO-BENZOIC ACID///gamma-Aminobenzoic acid///benzoic acid, 4-amino///Caswell No. 033B///Actipol///Aniline-4-carboxylic acid///gamma-Aminobenzoate///Trochromogenic factor///4-Amino benzoic acid///Acido p-aminobenzoico [Italian]///Aniline-4-carboxylate///CHEBI:30753///Kyselina p-aminobenzoova [Czech]///Antichromotrichia factor///P-AMINO-BENZOATE///UNII-TL2TJE8QTX///Aminobenzoic acid (USP)///.gamma.-Aminobenzoic acid///CHEMBL542///EPA Pesticide Chemical Code 233300///BRN 0471605///AI3-02436///AMINOBENZOIC ACID, PARA///CCRIS 6209///HSDB 6840///Vitamin-?Bx///ALYNCZNDIQEVRV-UHFFFAOYSA-N///NSC 7627///Vitamin-?H1///EINECS 205-753-0///SBB058665///NCGC00091051-01///Aminobenzoic acid [USP]///DSSTox_CID_4466///DSSTox_RID_77411///DSSTox_GSID_24466///C7H6KNO2///CAS-150-13-0///SMR000471833///p-carboxy aniline///4-aminobenzoicacid///Aminobenzoate Acid///4-aminobenzoic-acid///p-amino benzoic acid///PubChem13422///Spectrum_000036///RVPaba lipstick (TN)///TL2TJE8QTX///AC1L1AGH///Spectrum2_000123///Spectrum3_000294///Spectrum4_000142///Spectrum5_000778///ACMC-209d3t///bmse000066///bmse000887///bmse000916///Epitope ID:115017///AMINOBENZOIC-4 ACID///AC1Q51TY///SCHEMBL8249///H-4-ABZ-OH///Oprea1_221096///BSPBio_001828///KBioGR_000584///KBioSS_000396///ZINC920///KSC176C0R///MLS001066325///MLS001335919///MLS001335920///A9878_SIGMA///BIDD:ER0375///DivK1c_000783///SPBio_000166///PARA AMINO BENZOIC ACID///100536_ALDRICH///429767_ALDRICH///442401_SUPELCO///RARECHEM AL BO 0238///component of Presun (Salt/Mix)///SCHEMBL13232108///06940_FLUKA///CTK0H6108///HMDB01392///KBio1_000783///KBio2_000396///KBio2_002964///KBio2_005532///KBio3_001328///PABA; Vitamin Bx; Vitamin H1///NSC7627///NINDS_000783///OTAVA-BB 1509951///150-13-0 4-aminobenzoic acid///HMS2269E10///LABOTEST-BB LTBB000459///WT266///ACN-S002281///ACT09225///HY-B1008///NSC-7627///Tox21_111069///Tox21_201702///Tox21_300087///ANW-21255///BDBM50145829///LABOTEST-BB LT03328355///LS-873///MFCD00007894///STK397441///AKOS000118983///Tox21_111069_1///AM86626///AN-8338///AS00762///CS-4505///DB02362///MCULE-3535374816///RP20337///RP20341///TRA0043379///IDI1_000783///NCGC00091051-02///NCGC00091051-03///NCGC00091051-04///NCGC00253923-01///NCGC00259251-01///4CN-1246///AC-11504///AJ-07938///AK-41178///BC227499///KB-36496///NCI60_041683///OR033996///OR343012///AB1002526///DB-028695///Sodium Aminobenzoate (4-Aminobenzoic Acid)///ST2411106///TL8001088///TR-032893///A0269///FT-0617557///ST50632536///3297-EP2308861A1///3297-EP2308868A1///3297-EP2311809A1///6761-EP1441224A2///6761-EP2295402A2///C00568///D02456///Q-9193///48316-EP2281563A1///48316-EP2308874A1///48316-EP2311494A1///3B4-0133///I01-2046///Q-200432///T6060463///F2191-0259///4A5E7DD8-8A22-4642-86BF-05B778C0C78E///InChI=1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10///8014-65-1",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.6090609,5285412,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039596557617188, 2648.145751953125), (53.225383758544922, 2483.943359375), (55.018825531005859, 5281.125), (55.055229187011719, 12989.349609375), (55.935462951660156, 7027.5244140625), (56.943073272705078, 3245.380126953125), (56.965766906738281, 567071.625), (57.935638427734375, 4636.2744140625), (65.039413452148438, 22419.55078125), (67.04248046875, 6785.88330078125), (67.055274963378906, 10606.9306640625), (68.026588439941406, 16990.361328125), (68.050361633300781, 14313.4423828125), (68.997962951660156, 22385.419921875), (70.065986633300781, 32306.66796875), (71.660400390625, 2814.801513671875), (72.938018798828125, 5499.95263671875), (77.314109802246094, 3124.13720703125), (78.0345458984375, 28970.3984375), (78.931159973144531, 4556.8369140625), (79.018730163574219, 5650.935546875), (79.042556762695312, 11854.5390625), (79.406402587890625, 3029.514892578125), (79.576637268066406, 3202.641845703125), (80.05023193359375, 6459.72119140625), (81.034317016601562, 3804.503173828125), (82.065811157226562, 5529.21435546875), (83.049972534179688, 13930.3955078125), (90.810501098632812, 2745.3583984375), (92.050117492675781, 12722.2216796875), (93.033683776855469, 10200.646484375), (93.046157836914062, 3191.3828125), (94.065818786621094, 15652.03125), (94.622611999511719, 3536.917236328125), (95.037269592285156, 29637.314453125), (95.049560546875, 4063.103515625), (96.021293640136719, 24885.01953125), (96.044990539550781, 259752.078125), (96.080703735351562, 3324.624755859375), (97.048568725585938, 3792.765625), (97.991920471191406, 7058.57373046875), (108.0447998046875, 66298.1640625), (109.05307769775391, 4300.26025390625), (110.06048583984375, 168350.6875), (111.00818634033203, 4764.07275390625), (111.03188323974609, 28022.869140625), (111.04450988769531, 765342.125), (111.09197235107422, 4361.5908203125), (116.00135803222656, 4048.10302734375), (116.97270965576172, 4331.4482421875), (120.04473114013672, 33718.69921875), (121.02876281738281, 71497.578125), (121.06546783447266, 3643.3115234375), (122.03163909912109, 3746.4306640625), (124.03959655761719, 62411.640625), (128.95082092285156, 3691.812255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WGNUNYPERJMVRM-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0142577855797,"WGNUNYPERJMVRM-UHFFFAOYSA-N",133793,"CHEBI:86390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86390","A monocarboxylic acid that is acetic acid substituted by a (pyridin-3-yl) group. It is a metabolite of nicotine and other tobacco alkaloids.","C7H7NO2","HMDB01538","http://www.hmdb.ca/metabolites/HMDB01538",null,"InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",{"$nulls":5},"3-PYRIDYLACETIC-ACID",137.047678464,"3-pyridineacetic acid","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",0,1,0,108,"http://pubchem.ncbi.nlm.nih.gov/compound/108","chebi///metacyc///hmdb","3-pyridineacetic acid///3-pyridylacetic acid///501-81-5///2-(pyridin-3-yl)acetic acid///piridil///coletin///lessterol///lioxone///minedil///toneon///Piristerol///2-(3-pyridyl)acetic acid///pyridin-3-ylacetic acid///pyridine-3-acetic acid///2-pyridin-3-ylacetic acid///homonicotinic acid///3-Pyridylaceticacid///alpha-(3-Pyridyl)acetic acid///Pyridin-3-ylacetate///3-pyridylacetate///3-pyridyl acetic acid///3-Carboxymethylpyridine///a-(3-Pyridyl)acetate///2-(3-Pyridyl)acetate///NSC70769///alpha-(3-Pyridyl)acetate///2-(Pyridin-3-yl)acetate///a-(3-Pyridyl)acetic acid///(pyridin-3-yl)acetic acid///CHEBI:86390///3-Pyridineacetic acid HCl///WGNUNYPERJMVRM-UHFFFAOYSA-N///NSC 70769///NSC-70769///SBB005848///3-Pyridylaceticacidhydrochloride///13445-43-7///3-PYRIDINEACETIC ACID,SODIUM SALT (1:1)///3-Pyridinylacetic acid///3-pyridine-acetic acid///3-Pyridine acetic acid///ACMC-1ATTG///AC1Q5VJZ///(3-pyridinyl)acetic acid///pyridin-3-yl-acetic acid///3-(Carboxymethyl)pyridine///3-Pyridinylacetic acid #///AC1L18HX///AC1Q74ZD///NCIStruc1_001832",null,133793,"CHEBI:86390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86390","A monocarboxylic acid that is acetic acid substituted by a (pyridin-3-yl) group. It is a metabolite of nicotine and other tobacco alkaloids.","C7H7NO2","HMDB01538","http://www.hmdb.ca/metabolites/HMDB01538",null,"InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",{"$nulls":5},"3-PYRIDYLACETIC-ACID",137.047678464,"3-pyridineacetic acid","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)","WGNUNYPERJMVRM-UHFFFAOYSA-N",0,1,0,108,"http://pubchem.ncbi.nlm.nih.gov/compound/108","chebi///metacyc///hmdb","3-pyridineacetic acid///3-pyridylacetic acid///501-81-5///2-(pyridin-3-yl)acetic acid///piridil///coletin///lessterol///lioxone///minedil///toneon///Piristerol///2-(3-pyridyl)acetic acid///pyridin-3-ylacetic acid///pyridine-3-acetic acid///2-pyridin-3-ylacetic acid///homonicotinic acid///3-Pyridylaceticacid///alpha-(3-Pyridyl)acetic acid///Pyridin-3-ylacetate///3-pyridylacetate///3-pyridyl acetic acid///3-Carboxymethylpyridine///a-(3-Pyridyl)acetate///2-(3-Pyridyl)acetate///NSC70769///alpha-(3-Pyridyl)acetate///2-(Pyridin-3-yl)acetate///a-(3-Pyridyl)acetic acid///(pyridin-3-yl)acetic acid///CHEBI:86390///3-Pyridineacetic acid HCl///WGNUNYPERJMVRM-UHFFFAOYSA-N///NSC 70769///NSC-70769///SBB005848///3-Pyridylaceticacidhydrochloride///13445-43-7///3-PYRIDINEACETIC ACID,SODIUM SALT (1:1)///3-Pyridinylacetic acid///3-pyridine-acetic acid///3-Pyridine acetic acid///ACMC-1ATTG///AC1Q5VJZ///(3-pyridinyl)acetic acid///pyridin-3-yl-acetic acid///3-(Carboxymethyl)pyridine///3-Pyridinylacetic acid #///AC1L18HX///AC1Q74ZD///NCIStruc1_001832",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.6090609,5285412,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039596557617188, 2648.145751953125), (53.225383758544922, 2483.943359375), (55.018825531005859, 5281.125), (55.055229187011719, 12989.349609375), (55.935462951660156, 7027.5244140625), (56.943073272705078, 3245.380126953125), (56.965766906738281, 567071.625), (57.935638427734375, 4636.2744140625), (65.039413452148438, 22419.55078125), (67.04248046875, 6785.88330078125), (67.055274963378906, 10606.9306640625), (68.026588439941406, 16990.361328125), (68.050361633300781, 14313.4423828125), (68.997962951660156, 22385.419921875), (70.065986633300781, 32306.66796875), (71.660400390625, 2814.801513671875), (72.938018798828125, 5499.95263671875), (77.314109802246094, 3124.13720703125), (78.0345458984375, 28970.3984375), (78.931159973144531, 4556.8369140625), (79.018730163574219, 5650.935546875), (79.042556762695312, 11854.5390625), (79.406402587890625, 3029.514892578125), (79.576637268066406, 3202.641845703125), (80.05023193359375, 6459.72119140625), (81.034317016601562, 3804.503173828125), (82.065811157226562, 5529.21435546875), (83.049972534179688, 13930.3955078125), (90.810501098632812, 2745.3583984375), (92.050117492675781, 12722.2216796875), (93.033683776855469, 10200.646484375), (93.046157836914062, 3191.3828125), (94.065818786621094, 15652.03125), (94.622611999511719, 3536.917236328125), (95.037269592285156, 29637.314453125), (95.049560546875, 4063.103515625), (96.021293640136719, 24885.01953125), (96.044990539550781, 259752.078125), (96.080703735351562, 3324.624755859375), (97.048568725585938, 3792.765625), (97.991920471191406, 7058.57373046875), (108.0447998046875, 66298.1640625), (109.05307769775391, 4300.26025390625), (110.06048583984375, 168350.6875), (111.00818634033203, 4764.07275390625), (111.03188323974609, 28022.869140625), (111.04450988769531, 765342.125), (111.09197235107422, 4361.5908203125), (116.00135803222656, 4048.10302734375), (116.97270965576172, 4331.4482421875), (120.04473114013672, 33718.69921875), (121.02876281738281, 71497.578125), (121.06546783447266, 3643.3115234375), (122.03163909912109, 3746.4306640625), (124.03959655761719, 62411.640625), (128.95082092285156, 3691.812255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SKZKKFZAGNVIMN-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.016640940045,"SKZKKFZAGNVIMN-UHFFFAOYSA-N",114151,"CHEBI:32114","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32114","The simplest member of the class of salicylamides derived from salicylic acid.","C7H7NO2","HMDB15687","http://www.hmdb.ca/metabolites/HMDB15687",null,"InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",null,"D01811","http://www.genome.jp/dbget-bin/www_bget?D01811",null,null,"SALICYLAMIDE",137.047678464,"salicylamide","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",0,1,0,5147,"http://pubchem.ncbi.nlm.nih.gov/compound/5147","chebi///msmls///wikidata///metacyc///hmdb","salicylamide///2-Hydroxybenzamide///65-45-2///o-Hydroxybenzamide///Benzamide, 2-hydroxy-///Salicylic acid amide///2-Carbamoylphenol///2-Carboxamidophenol///Algiamida///Amidosal///Dolomide///Dropsprin///Eggosalil///Flarpirina///Morsarinas///Panithal///Raspberin///Salamide///Saliamid///Saliamin///Salizell///Serramida///Algamon///Allevin///Anamid///Andasol///Novecyl///Oramid///Salamid///Salicim///Salipur///Salrin///Salymid///Acket///Afko-Sal///Amid-Sal///Benzamide, o-hydroxy-///Salicilamida///Salicilamide///Salicylamidum///Salizell (VAN)///Benesal (VAN)///OHB///Salicilamide [DCIT]///Salicilamide [Italian]///Amid kyseliny salicylove///NSC 3115///UNII-EM8BM710ZC///Salicylamidum [INN-Latin]///H.P. 34",null,114151,"CHEBI:32114","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32114","The simplest member of the class of salicylamides derived from salicylic acid.","C7H7NO2","HMDB15687","http://www.hmdb.ca/metabolites/HMDB15687",null,"InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",null,"D01811","http://www.genome.jp/dbget-bin/www_bget?D01811",null,null,"SALICYLAMIDE",137.047678464,"salicylamide","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)","SKZKKFZAGNVIMN-UHFFFAOYSA-N",0,1,0,5147,"http://pubchem.ncbi.nlm.nih.gov/compound/5147","chebi///msmls///wikidata///metacyc///hmdb","salicylamide///2-Hydroxybenzamide///65-45-2///o-Hydroxybenzamide///Benzamide, 2-hydroxy-///Salicylic acid amide///2-Carbamoylphenol///2-Carboxamidophenol///Algiamida///Amidosal///Dolomide///Dropsprin///Eggosalil///Flarpirina///Morsarinas///Panithal///Raspberin///Salamide///Saliamid///Saliamin///Salizell///Serramida///Algamon///Allevin///Anamid///Andasol///Novecyl///Oramid///Salamid///Salicim///Salipur///Salrin///Salymid///Acket///Afko-Sal///Amid-Sal///Benzamide, o-hydroxy-///Salicilamida///Salicilamide///Salicylamidum///Salizell (VAN)///Benesal (VAN)///OHB///Salicilamide [DCIT]///Salicilamide [Italian]///Amid kyseliny salicylove///NSC 3115///UNII-EM8BM710ZC///Salicylamidum [INN-Latin]///H.P. 34",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.6090609,5285412,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039596557617188, 2648.145751953125), (53.225383758544922, 2483.943359375), (55.018825531005859, 5281.125), (55.055229187011719, 12989.349609375), (55.935462951660156, 7027.5244140625), (56.943073272705078, 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(93.046157836914062, 3191.3828125), (94.065818786621094, 15652.03125), (94.622611999511719, 3536.917236328125), (95.037269592285156, 29637.314453125), (95.049560546875, 4063.103515625), (96.021293640136719, 24885.01953125), (96.044990539550781, 259752.078125), (96.080703735351562, 3324.624755859375), (97.048568725585938, 3792.765625), (97.991920471191406, 7058.57373046875), (108.0447998046875, 66298.1640625), (109.05307769775391, 4300.26025390625), (110.06048583984375, 168350.6875), (111.00818634033203, 4764.07275390625), (111.03188323974609, 28022.869140625), (111.04450988769531, 765342.125), (111.09197235107422, 4361.5908203125), (116.00135803222656, 4048.10302734375), (116.97270965576172, 4331.4482421875), (120.04473114013672, 33718.69921875), (121.02876281738281, 71497.578125), (121.06546783447266, 3643.3115234375), (122.03163909912109, 3746.4306640625), (124.03959655761719, 62411.640625), (128.95082092285156, 3691.812255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZPTVNYMJQHSSEA-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0153459064983,"ZPTVNYMJQHSSEA-UHFFFAOYSA-N",155910,"CHEBI:35227","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35227","A mononitrotoluene that consists of toluene bearing a nitro substituent at the 4-position.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",null,"C14394","http://www.genome.jp/dbget-bin/www_bget?C14394",null,null,"CPD-701",137.047678464,"4-NITROTOLUENE","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",0,1,0,7473,"http://pubchem.ncbi.nlm.nih.gov/compound/7473","chebi///wikidata///metacyc","4-NITROTOLUENE///1-Methyl-4-nitrobenzene///p-Nitrotoluene///99-99-0///4-Methylnitrobenzene///4-Nitrotoluol///Benzene, 1-methyl-4-nitro-///Toluene, p-nitro-///p-Methylnitrobenzene///para-Nitrotoluol///Nitrotoluene, p-///Nitrotoluene, p-isomer///NCI-C60537///Nitrotoluenos [Spanish]///NSC 9579///1-methyl-4-nitro-benzene///CCRIS 2313///CHEMBL155320///CHEBI:35227///HSDB 1158///ZPTVNYMJQHSSEA-UHFFFAOYSA-N///NCI 9579///EINECS 202-808-0///AI3-15394///DSSTox_CID_3792///DSSTox_RID_77192///DSSTox_GSID_23792///CAS-99-99-0///Nitrotoluenos///para-nitrotoluene///p-nitrophenylmethane///ACMC-209sep///AC1L1OUA///AC1Q5ASD///UNII-E88IMG14EX///WLN: WNR D1///E88IMG14EX///SCHEMBL73252///N27322_ALDRICH///MLS001055386///BIDD:ER0243///LS-5///SCHEMBL7147554///p-Nitrotoluene, liquid or solid///SCHEMBL14468668///CTK3J2825///NSC9579///2-METHYL-5-NITRO BENZENE///HMS3039N17///LABOTEST-BB LTBB002342",null,155910,"CHEBI:35227","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35227","A mononitrotoluene that consists of toluene bearing a nitro substituent at the 4-position.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",null,"C14394","http://www.genome.jp/dbget-bin/www_bget?C14394",null,null,"CPD-701",137.047678464,"4-NITROTOLUENE","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",0,1,0,7473,"http://pubchem.ncbi.nlm.nih.gov/compound/7473","chebi///wikidata///metacyc","4-NITROTOLUENE///1-Methyl-4-nitrobenzene///p-Nitrotoluene///99-99-0///4-Methylnitrobenzene///4-Nitrotoluol///Benzene, 1-methyl-4-nitro-///Toluene, p-nitro-///p-Methylnitrobenzene///para-Nitrotoluol///Nitrotoluene, p-///Nitrotoluene, p-isomer///NCI-C60537///Nitrotoluenos [Spanish]///NSC 9579///1-methyl-4-nitro-benzene///CCRIS 2313///CHEMBL155320///CHEBI:35227///HSDB 1158///ZPTVNYMJQHSSEA-UHFFFAOYSA-N///NCI 9579///EINECS 202-808-0///AI3-15394///DSSTox_CID_3792///DSSTox_RID_77192///DSSTox_GSID_23792///CAS-99-99-0///Nitrotoluenos///para-nitrotoluene///p-nitrophenylmethane///ACMC-209sep///AC1L1OUA///AC1Q5ASD///UNII-E88IMG14EX///WLN: WNR D1///E88IMG14EX///SCHEMBL73252///N27322_ALDRICH///MLS001055386///BIDD:ER0243///LS-5///SCHEMBL7147554///p-Nitrotoluene, liquid or solid///SCHEMBL14468668///CTK3J2825///NSC9579///2-METHYL-5-NITRO BENZENE///HMS3039N17///LABOTEST-BB LTBB002342",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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(93.046157836914062, 3191.3828125), (94.065818786621094, 15652.03125), (94.622611999511719, 3536.917236328125), (95.037269592285156, 29637.314453125), (95.049560546875, 4063.103515625), (96.021293640136719, 24885.01953125), (96.044990539550781, 259752.078125), (96.080703735351562, 3324.624755859375), (97.048568725585938, 3792.765625), (97.991920471191406, 7058.57373046875), (108.0447998046875, 66298.1640625), (109.05307769775391, 4300.26025390625), (110.06048583984375, 168350.6875), (111.00818634033203, 4764.07275390625), (111.03188323974609, 28022.869140625), (111.04450988769531, 765342.125), (111.09197235107422, 4361.5908203125), (116.00135803222656, 4048.10302734375), (116.97270965576172, 4331.4482421875), (120.04473114013672, 33718.69921875), (121.02876281738281, 71497.578125), (121.06546783447266, 3643.3115234375), (122.03163909912109, 3746.4306640625), (124.03959655761719, 62411.640625), (128.95082092285156, 3691.812255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GTFWIYJIEXNAOL-GBXIJSLDSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00645109455494,"GTFWIYJIEXNAOL-GBXIJSLDSA-N",37932,"CHEBI:11986","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:11986",null,"C4H8FNO3",{"$nulls":3},"InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1","GTFWIYJIEXNAOL-GBXIJSLDSA-N",null,"C15533","http://www.genome.jp/dbget-bin/www_bget?C15533",null,null,"CPD-12710",137.048821336,"4-Fluorothreonine","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)","GTFWIYJIEXNAOL-UHFFFAOYSA-N","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1","GTFWIYJIEXNAOL-GBXIJSLDSA-N",0,1,0,128057,"http://pubchem.ncbi.nlm.nih.gov/compound/128057","chebi///metacyc","4-Fluorothreonine///4-fluoro-L-threonine///(2S,3S)-2-amino-4-fluoro-3-hydroxybutanoic acid///102130-93-8///Threonine, 4-fluoro-///L-Threonine, 4-fluoro-///89426-34-6///BRN 4372061///(2S,3S)-2-amino-4-fluoro-3-hydroxybutanoicacid///AC1L2T3T///C4H8FNO3///(2S,3S)-4-fluorothreonine///SCHEMBL4862149///CHEBI:11986///CTK3E8016///GTFWIYJIEXNAOL-GBXIJSLDSA-N///ZINC5131963///7595AC///AKOS006279840///AKOS015854039///AK251421///AM003886///DB-058766///LS-153754///TR-000558///BB 0261790///FT-0682445///C15533///I14-14593",null,37932,"CHEBI:11986","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:11986",null,"C4H8FNO3",{"$nulls":3},"InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1","GTFWIYJIEXNAOL-GBXIJSLDSA-N",null,"C15533","http://www.genome.jp/dbget-bin/www_bget?C15533",null,null,"CPD-12710",137.048821336,"4-Fluorothreonine","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)","GTFWIYJIEXNAOL-UHFFFAOYSA-N","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1","GTFWIYJIEXNAOL-GBXIJSLDSA-N",0,1,0,128057,"http://pubchem.ncbi.nlm.nih.gov/compound/128057","chebi///metacyc","4-Fluorothreonine///4-fluoro-L-threonine///(2S,3S)-2-amino-4-fluoro-3-hydroxybutanoic acid///102130-93-8///Threonine, 4-fluoro-///L-Threonine, 4-fluoro-///89426-34-6///BRN 4372061///(2S,3S)-2-amino-4-fluoro-3-hydroxybutanoicacid///AC1L2T3T///C4H8FNO3///(2S,3S)-4-fluorothreonine///SCHEMBL4862149///CHEBI:11986///CTK3E8016///GTFWIYJIEXNAOL-GBXIJSLDSA-N///ZINC5131963///7595AC///AKOS006279840///AKOS015854039///AK251421///AM003886///DB-058766///LS-153754///TR-000558///BB 0261790///FT-0682445///C15533///I14-14593",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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(93.046157836914062, 3191.3828125), (94.065818786621094, 15652.03125), (94.622611999511719, 3536.917236328125), (95.037269592285156, 29637.314453125), (95.049560546875, 4063.103515625), (96.021293640136719, 24885.01953125), (96.044990539550781, 259752.078125), (96.080703735351562, 3324.624755859375), (97.048568725585938, 3792.765625), (97.991920471191406, 7058.57373046875), (108.0447998046875, 66298.1640625), (109.05307769775391, 4300.26025390625), (110.06048583984375, 168350.6875), (111.00818634033203, 4764.07275390625), (111.03188323974609, 28022.869140625), (111.04450988769531, 765342.125), (111.09197235107422, 4361.5908203125), (116.00135803222656, 4048.10302734375), (116.97270965576172, 4331.4482421875), (120.04473114013672, 33718.69921875), (121.02876281738281, 71497.578125), (121.06546783447266, 3643.3115234375), (122.03163909912109, 3746.4306640625), (124.03959655761719, 62411.640625), (128.95082092285156, 3691.812255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LOZWAPSEEHRYPG-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":7.69728933176e-05,"d":"7.70E-05"},"LOZWAPSEEHRYPG-UHFFFAOYSA-N",69640,"CHEBI:540","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:540","A  dithiane  that is cyclohexane in which the -CH2- units at positions 1 and 2 have been replaced by sulfur atoms.","C4H8S2","HMDB31474","http://www.hmdb.ca/metabolites/HMDB31474",null,"InChI=1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2","LOZWAPSEEHRYPG-UHFFFAOYSA-N",null,"C01871","http://www.genome.jp/dbget-bin/www_bget?C01871",{"$nulls":3},120.006742256,"1,4-DITHIANE","InChI=1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2","LOZWAPSEEHRYPG-UHFFFAOYSA-N","InChI=1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2","LOZWAPSEEHRYPG-UHFFFAOYSA-N",0,1,0,10452,"http://pubchem.ncbi.nlm.nih.gov/compound/10452","chebi///hmdb","1,4-DITHIANE///505-29-3///p-Dithiane///1,4-Dithiacyclohexane///p-Dithiin, tetrahydro-///Diethylene disulfide///para-Dithiane///p-Dithane///1,4-Dithiin, tetrahydro-///[1,4]dithiane///CHEBI:540///CCRIS 3240///HSDB 7426///EINECS 208-007-2///NSC 24178///1,4-dithian///tetrahydro-1,4-dithiin///AC1Q1ICP///DSSTox_CID_4077///C01871///DSSTox_RID_77280///DSSTox_GSID_24077///SCHEMBL20607///D217700_ALDRICH///W383104_ALDRICH///AC1L1V88///C4H8S2///1,4-DITHIANE,97%///CHEMBL3183037///UNII-3274B1T5A0///CTK1G9596///LOZWAPSEEHRYPG-UHFFFAOYSA-N///ZINC901172///NSC24178///Tox21_200405///NSC-24178///AKOS015897451///3274B1T5A0///MCULE-6198913745///NCGC00248594-01///NCGC00257959-01///AJ-24340///AK122355///AN-45408///CAS-505-29-3///HE000382///HE082965///LS-63110///SC-49306///U566",null,69640,"CHEBI:540","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:540","A  dithiane  that is cyclohexane in which the -CH2- units at positions 1 and 2 have been replaced by sulfur atoms.","C4H8S2","HMDB31474","http://www.hmdb.ca/metabolites/HMDB31474",null,"InChI=1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2","LOZWAPSEEHRYPG-UHFFFAOYSA-N",null,"C01871","http://www.genome.jp/dbget-bin/www_bget?C01871",{"$nulls":3},120.006742256,"1,4-DITHIANE","InChI=1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2","LOZWAPSEEHRYPG-UHFFFAOYSA-N","InChI=1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2","LOZWAPSEEHRYPG-UHFFFAOYSA-N",0,1,0,10452,"http://pubchem.ncbi.nlm.nih.gov/compound/10452","chebi///hmdb","1,4-DITHIANE///505-29-3///p-Dithiane///1,4-Dithiacyclohexane///p-Dithiin, tetrahydro-///Diethylene disulfide///para-Dithiane///p-Dithane///1,4-Dithiin, tetrahydro-///[1,4]dithiane///CHEBI:540///CCRIS 3240///HSDB 7426///EINECS 208-007-2///NSC 24178///1,4-dithian///tetrahydro-1,4-dithiin///AC1Q1ICP///DSSTox_CID_4077///C01871///DSSTox_RID_77280///DSSTox_GSID_24077///SCHEMBL20607///D217700_ALDRICH///W383104_ALDRICH///AC1L1V88///C4H8S2///1,4-DITHIANE,97%///CHEMBL3183037///UNII-3274B1T5A0///CTK1G9596///LOZWAPSEEHRYPG-UHFFFAOYSA-N///ZINC901172///NSC24178///Tox21_200405///NSC-24178///AKOS015897451///3274B1T5A0///MCULE-6198913745///NCGC00248594-01///NCGC00257959-01///AJ-24340///AK122355///AN-45408///CAS-505-29-3///HE000382///HE082965///LS-63110///SC-49306///U566",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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(93.046157836914062, 3191.3828125), (94.065818786621094, 15652.03125), (94.622611999511719, 3536.917236328125), (95.037269592285156, 29637.314453125), (95.049560546875, 4063.103515625), (96.021293640136719, 24885.01953125), (96.044990539550781, 259752.078125), (96.080703735351562, 3324.624755859375), (97.048568725585938, 3792.765625), (97.991920471191406, 7058.57373046875), (108.0447998046875, 66298.1640625), (109.05307769775391, 4300.26025390625), (110.06048583984375, 168350.6875), (111.00818634033203, 4764.07275390625), (111.03188323974609, 28022.869140625), (111.04450988769531, 765342.125), (111.09197235107422, 4361.5908203125), (116.00135803222656, 4048.10302734375), (116.97270965576172, 4331.4482421875), (120.04473114013672, 33718.69921875), (121.02876281738281, 71497.578125), (121.06546783447266, 3643.3115234375), (122.03163909912109, 3746.4306640625), (124.03959655761719, 62411.640625), (128.95082092285156, 3691.812255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WQADWIOXOXRPLN-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":7.69728933176e-05,"d":"7.70E-05"},"WQADWIOXOXRPLN-UHFFFAOYSA-N",136201,"CHEBI:47845","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:47845",null,"C4H8S2","HMDB31473","http://www.hmdb.ca/metabolites/HMDB31473",null,"InChI=1S/C4H8S2/c1-2-5-4-6-3-1/h1-4H2","WQADWIOXOXRPLN-UHFFFAOYSA-N",{"$nulls":6},120.006742256,"1,3-Dithiane","InChI=1S/C4H8S2/c1-2-5-4-6-3-1/h1-4H2","WQADWIOXOXRPLN-UHFFFAOYSA-N","InChI=1S/C4H8S2/c1-2-5-4-6-3-1/h1-4H2","WQADWIOXOXRPLN-UHFFFAOYSA-N",0,1,0,10451,"http://pubchem.ncbi.nlm.nih.gov/compound/10451","chebi///hmdb","1,3-Dithiane///505-23-7///m-DITHIANE///1,3-Dithiacyclohexane///Dithiane-1,3///1,3-dithian///[1,3]dithiane///Dithiane-1,3 [French]///CCRIS 6777///WQADWIOXOXRPLN-UHFFFAOYSA-N///EINECS 208-006-7///SBB061220///NSC 157830///AI3-62288///m-Dithiane, 8CI///ZINC03861206///1,3 dithiocyclohexane///ACMC-209knk///SCHEMBL27723///KSC269Q8N///157872_ALDRICH///AC1L1V85///CHEBI:47845///CTK1G9886///UNII-63527N060G///ACN-S001293///ZINC3861206///ANW-31038///MFCD00006654///NSC157830///AKOS015856616///MCULE-5626011651///NSC-157830///RP19388///TRA0002953///AJ-46146///AK-77486///AN-25221///BC219460///CJ-10924///HE000381///KB-64501///LS-63109///SC-46192///AB0052609///ST2408467///TC-060625///TL8003353///63527N060G///D0119",null,136201,"CHEBI:47845","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:47845",null,"C4H8S2","HMDB31473","http://www.hmdb.ca/metabolites/HMDB31473",null,"InChI=1S/C4H8S2/c1-2-5-4-6-3-1/h1-4H2","WQADWIOXOXRPLN-UHFFFAOYSA-N",{"$nulls":6},120.006742256,"1,3-Dithiane","InChI=1S/C4H8S2/c1-2-5-4-6-3-1/h1-4H2","WQADWIOXOXRPLN-UHFFFAOYSA-N","InChI=1S/C4H8S2/c1-2-5-4-6-3-1/h1-4H2","WQADWIOXOXRPLN-UHFFFAOYSA-N",0,1,0,10451,"http://pubchem.ncbi.nlm.nih.gov/compound/10451","chebi///hmdb","1,3-Dithiane///505-23-7///m-DITHIANE///1,3-Dithiacyclohexane///Dithiane-1,3///1,3-dithian///[1,3]dithiane///Dithiane-1,3 [French]///CCRIS 6777///WQADWIOXOXRPLN-UHFFFAOYSA-N///EINECS 208-006-7///SBB061220///NSC 157830///AI3-62288///m-Dithiane, 8CI///ZINC03861206///1,3 dithiocyclohexane///ACMC-209knk///SCHEMBL27723///KSC269Q8N///157872_ALDRICH///AC1L1V85///CHEBI:47845///CTK1G9886///UNII-63527N060G///ACN-S001293///ZINC3861206///ANW-31038///MFCD00006654///NSC157830///AKOS015856616///MCULE-5626011651///NSC-157830///RP19388///TRA0002953///AJ-46146///AK-77486///AN-25221///BC219460///CJ-10924///HE000381///KB-64501///LS-63109///SC-46192///AB0052609///ST2408467///TC-060625///TL8003353///63527N060G///D0119",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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(93.046157836914062, 3191.3828125), (94.065818786621094, 15652.03125), (94.622611999511719, 3536.917236328125), (95.037269592285156, 29637.314453125), (95.049560546875, 4063.103515625), (96.021293640136719, 24885.01953125), (96.044990539550781, 259752.078125), (96.080703735351562, 3324.624755859375), (97.048568725585938, 3792.765625), (97.991920471191406, 7058.57373046875), (108.0447998046875, 66298.1640625), (109.05307769775391, 4300.26025390625), (110.06048583984375, 168350.6875), (111.00818634033203, 4764.07275390625), (111.03188323974609, 28022.869140625), (111.04450988769531, 765342.125), (111.09197235107422, 4361.5908203125), (116.00135803222656, 4048.10302734375), (116.97270965576172, 4331.4482421875), (120.04473114013672, 33718.69921875), (121.02876281738281, 71497.578125), (121.06546783447266, 3643.3115234375), (122.03163909912109, 3746.4306640625), (124.03959655761719, 62411.640625), (128.95082092285156, 3691.812255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FUDUFCLRGSEHAJ-ARJAWSKDSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":7.69728933176e-05,"d":"7.70E-05"},"FUDUFCLRGSEHAJ-ARJAWSKDSA-N",31768,{"$nulls":3},"C4H8S2","HMDB41391","http://www.hmdb.ca/metabolites/HMDB41391",null,"InChI=1S/C4H8S2/c1-3-4-6-5-2/h3-4H,1-2H3/b4-3-","FUDUFCLRGSEHAJ-ARJAWSKDSA-N",{"$nulls":6},120.006742256,"methyl cis-1-propenyl disulfide","InChI=1S/C4H8S2/c1-3-4-6-5-2/h3-4H,1-2H3","FUDUFCLRGSEHAJ-UHFFFAOYSA-N","InChI=1S/C4H8S2/c1-3-4-6-5-2/h3-4H,1-2H3/b4-3-","FUDUFCLRGSEHAJ-ARJAWSKDSA-N",0,1,0,6164465,"http://pubchem.ncbi.nlm.nih.gov/compound/6164465","hmdb","methyl cis-1-propenyl disulfide///Methyl cis-propenyl disulfide///UNII-39OO13A9T4///cis-1-Propenyl methyl disulfide///Methyl (Z)-1-propenyl disulfide///Disulfide, methyl propenyl, (Z)-///Disulfide, methyl (1Z)-1-propenyl///Disulfide, methyl 1-propenyl, (Z)-///Disulfide, methyl (1Z)-1-propen-1-yl///Methyldithio-1-propene///1-Propenyl methyl disulfide///Methyl prop-1-enyl disulphide///FEMA No. 3576///EINECS 227-605-4///methyl-(Z)-propenyl disulfide///AC1O232D///SCHEMBL5163776///(Z)-1-propenylmethyl disulfide///(E)-Methyl 1-propenyl disulfide///Methyl propenyl disulfide, (Z)-///FUDUFCLRGSEHAJ-ARJAWSKDSA-N///39OO13A9T4///5905-47-5///Methyl [(Z)-1-propenyl] persulfide///ZINC14590135///(Z)-1-(methyldisulfanyl)prop-1-ene///(1Z)-1-(methyldisulfanyl)prop-1-ene///(Z)-1-Methyl-2-(prop-1-en-1-yl)disulfane///23838-18-8",null,31768,{"$nulls":3},"C4H8S2","HMDB41391","http://www.hmdb.ca/metabolites/HMDB41391",null,"InChI=1S/C4H8S2/c1-3-4-6-5-2/h3-4H,1-2H3/b4-3-","FUDUFCLRGSEHAJ-ARJAWSKDSA-N",{"$nulls":6},120.006742256,"methyl cis-1-propenyl disulfide","InChI=1S/C4H8S2/c1-3-4-6-5-2/h3-4H,1-2H3","FUDUFCLRGSEHAJ-UHFFFAOYSA-N","InChI=1S/C4H8S2/c1-3-4-6-5-2/h3-4H,1-2H3/b4-3-","FUDUFCLRGSEHAJ-ARJAWSKDSA-N",0,1,0,6164465,"http://pubchem.ncbi.nlm.nih.gov/compound/6164465","hmdb","methyl cis-1-propenyl disulfide///Methyl cis-propenyl disulfide///UNII-39OO13A9T4///cis-1-Propenyl methyl disulfide///Methyl (Z)-1-propenyl disulfide///Disulfide, methyl propenyl, (Z)-///Disulfide, methyl (1Z)-1-propenyl///Disulfide, methyl 1-propenyl, (Z)-///Disulfide, methyl (1Z)-1-propen-1-yl///Methyldithio-1-propene///1-Propenyl methyl disulfide///Methyl prop-1-enyl disulphide///FEMA No. 3576///EINECS 227-605-4///methyl-(Z)-propenyl disulfide///AC1O232D///SCHEMBL5163776///(Z)-1-propenylmethyl disulfide///(E)-Methyl 1-propenyl disulfide///Methyl propenyl disulfide, (Z)-///FUDUFCLRGSEHAJ-ARJAWSKDSA-N///39OO13A9T4///5905-47-5///Methyl [(Z)-1-propenyl] persulfide///ZINC14590135///(Z)-1-(methyldisulfanyl)prop-1-ene///(1Z)-1-(methyldisulfanyl)prop-1-ene///(Z)-1-Methyl-2-(prop-1-en-1-yl)disulfane///23838-18-8",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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227863///NSC227863///ACMC-20anre///AC1L2J6G///UNII-4O81R0SPR0///SCHEMBL761708///4O81R0SPR0///CTK5A4737///CARJCVDELAMAEJ-UHFFFAOYSA-N///ZINC1757816///ZINC01757816///AKOS025396842///NSC-227863///2-METHYL-1,3-DITHIOLANE,97%///AN-19133///CJ-29710///HE009453///HE152552///LS-63281///TC-170465///I14-92056///InChI=1/C4H8S2/c1-4-5-2-3-6-4/h4H,2-3H2,1H",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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disulfide///Dithian///1,2-dithian///505-20-4///CXWGKAYMVASWDQ-UHFFFAOYSA-N///51330-42-8///[1,2]dithiane///NSC521078///SCHEMBL20606///AC1L38A5///CHEBI:47844///CTK1G9893///NSC-521078///HE082211///HE347219///53114-EP2305651A1///53114-EP2308854A1///54088-EP2272517A1///54088-EP2280009A1///54088-EP2281818A1///54088-EP2295433A2///54088-EP2305250A1///54088-EP2308510A1///54088-EP2308562A2///54088-EP2371811A2///InChI=1/C4H8S2/c1-2-4-6-5-3-1/h1-4H",null,19388,"CHEBI:47844","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:47844",null,"C4H8S2",{"$nulls":3},"InChI=1S/C4H8S2/c1-2-4-6-5-3-1/h1-4H2","CXWGKAYMVASWDQ-UHFFFAOYSA-N",{"$nulls":6},120.006742256,"1,2-Dithiane","InChI=1S/C4H8S2/c1-2-4-6-5-3-1/h1-4H2","CXWGKAYMVASWDQ-UHFFFAOYSA-N","InChI=1S/C4H8S2/c1-2-4-6-5-3-1/h1-4H2","CXWGKAYMVASWDQ-UHFFFAOYSA-N",0,1,0,136335,"http://pubchem.ncbi.nlm.nih.gov/compound/136335","chebi///wikidata","1,2-Dithiane///Dithiane///o-Dithiane///1,2-Dithiacyclohexane///Tetramethylene disulfide///Dithian///1,2-dithian///505-20-4///CXWGKAYMVASWDQ-UHFFFAOYSA-N///51330-42-8///[1,2]dithiane///NSC521078///SCHEMBL20606///AC1L38A5///CHEBI:47844///CTK1G9893///NSC-521078///HE082211///HE347219///53114-EP2305651A1///53114-EP2308854A1///54088-EP2272517A1///54088-EP2280009A1///54088-EP2281818A1///54088-EP2295433A2///54088-EP2305250A1///54088-EP2308510A1///54088-EP2308562A2///54088-EP2371811A2///InChI=1/C4H8S2/c1-2-4-6-5-3-1/h1-4H",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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[138,2.6090609,5285412,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039596557617188, 2648.145751953125), (53.225383758544922, 2483.943359375), (55.018825531005859, 5281.125), (55.055229187011719, 12989.349609375), (55.935462951660156, 7027.5244140625), (56.943073272705078, 3245.380126953125), (56.965766906738281, 567071.625), (57.935638427734375, 4636.2744140625), (65.039413452148438, 22419.55078125), (67.04248046875, 6785.88330078125), (67.055274963378906, 10606.9306640625), (68.026588439941406, 16990.361328125), (68.050361633300781, 14313.4423828125), (68.997962951660156, 22385.419921875), (70.065986633300781, 32306.66796875), (71.660400390625, 2814.801513671875), (72.938018798828125, 5499.95263671875), (77.314109802246094, 3124.13720703125), (78.0345458984375, 28970.3984375), (78.931159973144531, 4556.8369140625), (79.018730163574219, 5650.935546875), (79.042556762695312, 11854.5390625), (79.406402587890625, 3029.514892578125), (79.576637268066406, 3202.641845703125), (80.05023193359375, 6459.72119140625), (81.034317016601562, 3804.503173828125), (82.065811157226562, 5529.21435546875), (83.049972534179688, 13930.3955078125), (90.810501098632812, 2745.3583984375), (92.050117492675781, 12722.2216796875), (93.033683776855469, 10200.646484375), (93.046157836914062, 3191.3828125), (94.065818786621094, 15652.03125), (94.622611999511719, 3536.917236328125), (95.037269592285156, 29637.314453125), (95.049560546875, 4063.103515625), (96.021293640136719, 24885.01953125), (96.044990539550781, 259752.078125), (96.080703735351562, 3324.624755859375), (97.048568725585938, 3792.765625), (97.991920471191406, 7058.57373046875), (108.0447998046875, 66298.1640625), (109.05307769775391, 4300.26025390625), (110.06048583984375, 168350.6875), (111.00818634033203, 4764.07275390625), (111.03188323974609, 28022.869140625), (111.04450988769531, 765342.125), (111.09197235107422, 4361.5908203125), (116.00135803222656, 4048.10302734375), (116.97270965576172, 4331.4482421875), (120.04473114013672, 33718.69921875), (121.02876281738281, 71497.578125), (121.06546783447266, 3643.3115234375), (122.03163909912109, 3746.4306640625), (124.03959655761719, 62411.640625), (128.95082092285156, 3691.812255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HXJUTPCZVOIRIF-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0160257583144,"HXJUTPCZVOIRIF-UHFFFAOYSA-N",45561,"CHEBI:74794","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74794","A member of the class of tetrahydrothiophenes that is tetrahydrothiophene in which the sulfur has been oxidised to give the corresponding sulfone. A colourless, high-boiling (285C) liquid that is miscible with both water and hydrocarbons, it is used as an industrial solvent, particularly for the purification of hydrocarbon mixtures by liquid-vapour extraction.","C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",{"$nulls":5},"CPD-3747",120.024500496,"SULFOLANE","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",0,1,0,31347,"http://pubchem.ncbi.nlm.nih.gov/compound/31347","chebi///wikidata///metacyc","SULFOLANE///Tetramethylene sulfone///126-33-0///Tetrahydrothiophene 1,1-dioxide///Sulpholane///Sulfolan///Sulphoxaline///1,1-Dioxothiolan///Dioxothiolan///Sulfalone///Thiophan sulfone///Bondelane A///Bondolane A///Thiophane dioxide///Thiacyclopentane dioxide///Cyclotetramethylene sulfone///Tetrahydrothiophene dioxide///Thiolane-1,1-dioxide///Dihydrobutadiene sulfone///Thiophene, tetrahydro-, 1,1-dioxide///Cyclic tetramethylene sulfone///1,1-Dioxidetetrahydrothiophene///thiolane 1,1-dioxide///1,1-Dioxidetetrahydrothiofuran///Dihydrobutadiene sulphone///Tetrahydrothiophene 1-dioxide///Thiocyclopentane-1,1-dioxide///2,3,4,5-Tetrahydrothiophene-1,1-dioxide///NSC 46443///1??-thiolane-1,1-dione///UNII-Y5L06AH4G5///C4H8O2S///Tetrahydrothiofen-1,1-dioxid///CCRIS 2310///HSDB 122///CHEBI:74794///HXJUTPCZVOIRIF-UHFFFAOYSA-N///EINECS 204-783-1///SBB057389///thiolane-1,1-dione///Tetrahydrothiofen-1,1-dioxid [Czech]///TETRAHYDROTHIOPHENE-1,1-DIOXIDE///BRN 0107765///AI3-09541///sulpholan///tetramethylenesulfone///tetramethylenesulphone///tetramethylene-sulfone///tetramethylene sulphone///Thiophane 1,1-dioxide///ACMC-1CMZQ///AC1Q6YTQ///WLN: T5SWTJ///DSSTox_CID_7037///AC1L1LG5///AC1Q1I4D///DSSTox_RID_78286///DSSTox_GSID_27037///SCHEMBL14301///1|E?-thiolane-1,1-dione///T22209_ALDRICH///KSC490Q3R///Tetrahydothiophene-1,1-dioxide///tetrahydrothiophen-1,1-dioxide///Y5L06AH4G5///1,1-Dioxide tetrahydrothiofuran///Jsp001679///CHEMBL3186899///(CH2)4SO2///88965_FLUKA///CTK3J0838///tetra-hydrothiophene-1,1-dioxide///tetrahydro-thiophene-1,1-dioxide///Tetrahydrothiophene, 1,1-dioxide///BB_SC-6657///EBD38266///NSC46443///ZINC3860777///Thiophene, 1,1-dioxide-tetrahydro-///Thiophene,tetrahydro-, 1,1-dioxide///Tox21_200628///ANW-18925///MFCD00005484///NSC-46443///STL268898///ZINC03860777///1-oxo-1|E4-thiolan-1-ium-1-olate///AKOS002676003///AKOS015955444///MCULE-3506686856///NE10398///RP19381///TRA0036185///2,4,5-Tetrahydrothiophene-1,1-dioxide///NCGC00248771-01///NCGC00258182-01///AN-22976///BC200816///CAS-126-33-0///HE027259///HE304522///KB-60651///R591///SC-46369///AB1003528///DB-038059///LS-153187///TR-003859///FT-0689267///ST50998869///EN300-18394///7668-EP2269986A1///7668-EP2269993A1///7668-EP2270002A1///7668-EP2270113A1///7668-EP2272832A1///7668-EP2272849A1///7668-EP2272935A1///7668-EP2275407A1///7668-EP2275414A1///7668-EP2289897A1///7668-EP2292596A2///7668-EP2292597A1///7668-EP2295399A2///7668-EP2298763A1///7668-EP2298772A1///7668-EP2301924A1///7668-EP2305651A1///7668-EP2305667A2///7668-EP2305685A1///7668-EP2305686A1///7668-EP2308838A1///7668-EP2308839A1///7668-EP2308854A1///7668-EP2308867A2///7668-EP2308870A2///7668-EP2309584A1///7668-EP2371797A1///7668-EP2371798A1///7668-EP2371800A1///7668-EP2371804A1///7668-EP2377842A1///7668-EP2380568A1///12641-EP2295402A2///12641-EP2308840A1///12641-EP2316831A1///25535-EP2277868A1///25535-EP2277869A1///25535-EP2277870A1///25535-EP2292608A1///25535-EP2298769A1///25535-EP2308857A1///25535-EP2308878A2///25535-EP2314580A1///25827-EP2272517A1///25827-EP2298746A1///25827-EP2305250A1///25827-EP2305682A1///25827-EP2308879A1///25827-EP2315303A1///5-17-01-00039 (Beilstein Handbook Reference)///3B4-1248///I09-1620///W-108395///F1294-0027///Tetrahydrothiophene 1,1-dioxide; Tetramethylene sulfone///Tetramethylene sulfone; Tetrahydrothiophene 1,1-dioxide///InChI=1/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H///208252-54-4",null,45561,"CHEBI:74794","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74794","A member of the class of tetrahydrothiophenes that is tetrahydrothiophene in which the sulfur has been oxidised to give the corresponding sulfone. A colourless, high-boiling (285C) liquid that is miscible with both water and hydrocarbons, it is used as an industrial solvent, particularly for the purification of hydrocarbon mixtures by liquid-vapour extraction.","C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",{"$nulls":5},"CPD-3747",120.024500496,"SULFOLANE","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2","HXJUTPCZVOIRIF-UHFFFAOYSA-N",0,1,0,31347,"http://pubchem.ncbi.nlm.nih.gov/compound/31347","chebi///wikidata///metacyc","SULFOLANE///Tetramethylene sulfone///126-33-0///Tetrahydrothiophene 1,1-dioxide///Sulpholane///Sulfolan///Sulphoxaline///1,1-Dioxothiolan///Dioxothiolan///Sulfalone///Thiophan sulfone///Bondelane A///Bondolane A///Thiophane dioxide///Thiacyclopentane dioxide///Cyclotetramethylene sulfone///Tetrahydrothiophene dioxide///Thiolane-1,1-dioxide///Dihydrobutadiene sulfone///Thiophene, tetrahydro-, 1,1-dioxide///Cyclic tetramethylene sulfone///1,1-Dioxidetetrahydrothiophene///thiolane 1,1-dioxide///1,1-Dioxidetetrahydrothiofuran///Dihydrobutadiene sulphone///Tetrahydrothiophene 1-dioxide///Thiocyclopentane-1,1-dioxide///2,3,4,5-Tetrahydrothiophene-1,1-dioxide///NSC 46443///1??-thiolane-1,1-dione///UNII-Y5L06AH4G5///C4H8O2S///Tetrahydrothiofen-1,1-dioxid///CCRIS 2310///HSDB 122///CHEBI:74794///HXJUTPCZVOIRIF-UHFFFAOYSA-N///EINECS 204-783-1///SBB057389///thiolane-1,1-dione///Tetrahydrothiofen-1,1-dioxid [Czech]///TETRAHYDROTHIOPHENE-1,1-DIOXIDE///BRN 0107765///AI3-09541///sulpholan///tetramethylenesulfone///tetramethylenesulphone///tetramethylene-sulfone///tetramethylene sulphone///Thiophane 1,1-dioxide///ACMC-1CMZQ///AC1Q6YTQ///WLN: T5SWTJ///DSSTox_CID_7037///AC1L1LG5///AC1Q1I4D///DSSTox_RID_78286///DSSTox_GSID_27037///SCHEMBL14301///1|E?-thiolane-1,1-dione///T22209_ALDRICH///KSC490Q3R///Tetrahydothiophene-1,1-dioxide///tetrahydrothiophen-1,1-dioxide///Y5L06AH4G5///1,1-Dioxide tetrahydrothiofuran///Jsp001679///CHEMBL3186899///(CH2)4SO2///88965_FLUKA///CTK3J0838///tetra-hydrothiophene-1,1-dioxide///tetrahydro-thiophene-1,1-dioxide///Tetrahydrothiophene, 1,1-dioxide///BB_SC-6657///EBD38266///NSC46443///ZINC3860777///Thiophene, 1,1-dioxide-tetrahydro-///Thiophene,tetrahydro-, 1,1-dioxide///Tox21_200628///ANW-18925///MFCD00005484///NSC-46443///STL268898///ZINC03860777///1-oxo-1|E4-thiolan-1-ium-1-olate///AKOS002676003///AKOS015955444///MCULE-3506686856///NE10398///RP19381///TRA0036185///2,4,5-Tetrahydrothiophene-1,1-dioxide///NCGC00248771-01///NCGC00258182-01///AN-22976///BC200816///CAS-126-33-0///HE027259///HE304522///KB-60651///R591///SC-46369///AB1003528///DB-038059///LS-153187///TR-003859///FT-0689267///ST50998869///EN300-18394///7668-EP2269986A1///7668-EP2269993A1///7668-EP2270002A1///7668-EP2270113A1///7668-EP2272832A1///7668-EP2272849A1///7668-EP2272935A1///7668-EP2275407A1///7668-EP2275414A1///7668-EP2289897A1///7668-EP2292596A2///7668-EP2292597A1///7668-EP2295399A2///7668-EP2298763A1///7668-EP2298772A1///7668-EP2301924A1///7668-EP2305651A1///7668-EP2305667A2///7668-EP2305685A1///7668-EP2305686A1///7668-EP2308838A1///7668-EP2308839A1///7668-EP2308854A1///7668-EP2308867A2///7668-EP2308870A2///7668-EP2309584A1///7668-EP2371797A1///7668-EP2371798A1///7668-EP2371800A1///7668-EP2371804A1///7668-EP2377842A1///7668-EP2380568A1///12641-EP2295402A2///12641-EP2308840A1///12641-EP2316831A1///25535-EP2277868A1///25535-EP2277869A1///25535-EP2277870A1///25535-EP2292608A1///25535-EP2298769A1///25535-EP2308857A1///25535-EP2308878A2///25535-EP2314580A1///25827-EP2272517A1///25827-EP2298746A1///25827-EP2305250A1///25827-EP2305682A1///25827-EP2308879A1///25827-EP2315303A1///5-17-01-00039 (Beilstein Handbook Reference)///3B4-1248///I09-1620///W-108395///F1294-0027///Tetrahydrothiophene 1,1-dioxide; Tetramethylene sulfone///Tetramethylene sulfone; Tetrahydrothiophene 1,1-dioxide///InChI=1/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H///208252-54-4",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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The simplest known phytotoxin, it is a blight-inducing toxin produced by the cassava pathogen Xanthomonas campestris manihotis.","C4H8O2S","HMDB01527","http://www.hmdb.ca/metabolites/HMDB01527",null,"InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",null,"C08276","http://www.genome.jp/dbget-bin/www_bget?C08276","LMFA01130006","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01130006","CPD-7672",120.024500496,"3-(Methylthio)propionic acid","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",0,1,0,563,"http://pubchem.ncbi.nlm.nih.gov/compound/563","chebi///lipidmaps///metacyc///hmdb","3-(Methylthio)propionic acid///4-Thiapentanoic acid///646-01-5///3-methylthiopropionate///3-methylthiopropionic acid///3-Methylmercaptopropionic Acid///4-Thiapentanoate///3-(Methylsulfanyl)propanoic acid///3-(methylthio)propionate///3-methyl-thiopropionic acid///3-(methylsulfanyl)propanoate///3-(Methylthio)propanoic acid///3-methylsulfanylpropanoic acid///CHEBI:1438///3-Methylsulfanyl-Propionic Acid///Propanoic acid, 3-(methylthio)-///Propionic acid, 3-(methylthio)-///CAOMCZAIALVUPA-UHFFFAOYSA-N///3-(methyl-sulfanyl)-propanoic acid///T5887708///AC1Q4HDY///ACMC-209nn8///3(methylthio)propanoic acid///AC1L19IM///AC1Q5WG3///UNII-F523ALI47D///KSC498A3D///SCHEMBL342851///CHEMBL116212///F523ALI47D///Propanoic acid,3-(methylthio)-///CTK3J8031///HMDB01527///3-(Methylmercapto)propionic Acid///3-(Methylsulfanyl)propanoic acid #///ZINC1531044///EINECS 211-460-9///ANW-34914///AR-1G4753///LMFA01130006///AKOS000202219///MCULE-9550032941///VZ26103///AN-47076///OR021638///TL8004599///FT-0613814///M0811///C08276",null,13783,"CHEBI:49016///CHEBI:1438","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49016///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:1438","A thia fatty acid anion that is the conjugate base of 3-(methylthio)propionic acid.///A thia fatty acid acid consisting of propionic acid with a methylthio substituent at the 3-position; an intermediate in mammalian methionine metabolism in vitro. The simplest known phytotoxin, it is a blight-inducing toxin produced by the cassava pathogen Xanthomonas campestris manihotis.","C4H8O2S","HMDB01527","http://www.hmdb.ca/metabolites/HMDB01527",null,"InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",null,"C08276","http://www.genome.jp/dbget-bin/www_bget?C08276","LMFA01130006","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01130006","CPD-7672",120.024500496,"3-(Methylthio)propionic acid","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)","CAOMCZAIALVUPA-UHFFFAOYSA-N",0,1,0,563,"http://pubchem.ncbi.nlm.nih.gov/compound/563","chebi///lipidmaps///metacyc///hmdb","3-(Methylthio)propionic acid///4-Thiapentanoic acid///646-01-5///3-methylthiopropionate///3-methylthiopropionic acid///3-Methylmercaptopropionic Acid///4-Thiapentanoate///3-(Methylsulfanyl)propanoic acid///3-(methylthio)propionate///3-methyl-thiopropionic acid///3-(methylsulfanyl)propanoate///3-(Methylthio)propanoic acid///3-methylsulfanylpropanoic acid///CHEBI:1438///3-Methylsulfanyl-Propionic Acid///Propanoic acid, 3-(methylthio)-///Propionic acid, 3-(methylthio)-///CAOMCZAIALVUPA-UHFFFAOYSA-N///3-(methyl-sulfanyl)-propanoic acid///T5887708///AC1Q4HDY///ACMC-209nn8///3(methylthio)propanoic acid///AC1L19IM///AC1Q5WG3///UNII-F523ALI47D///KSC498A3D///SCHEMBL342851///CHEMBL116212///F523ALI47D///Propanoic acid,3-(methylthio)-///CTK3J8031///HMDB01527///3-(Methylmercapto)propionic Acid///3-(Methylsulfanyl)propanoic acid #///ZINC1531044///EINECS 211-460-9///ANW-34914///AR-1G4753///LMFA01130006///AKOS000202219///MCULE-9550032941///VZ26103///AN-47076///OR021638///TL8004599///FT-0613814///M0811///C08276",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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3245.380126953125), (56.965766906738281, 567071.625), (57.935638427734375, 4636.2744140625), (65.039413452148438, 22419.55078125), (67.04248046875, 6785.88330078125), (67.055274963378906, 10606.9306640625), (68.026588439941406, 16990.361328125), (68.050361633300781, 14313.4423828125), (68.997962951660156, 22385.419921875), (70.065986633300781, 32306.66796875), (71.660400390625, 2814.801513671875), (72.938018798828125, 5499.95263671875), (77.314109802246094, 3124.13720703125), (78.0345458984375, 28970.3984375), (78.931159973144531, 4556.8369140625), (79.018730163574219, 5650.935546875), (79.042556762695312, 11854.5390625), (79.406402587890625, 3029.514892578125), (79.576637268066406, 3202.641845703125), (80.05023193359375, 6459.72119140625), (81.034317016601562, 3804.503173828125), (82.065811157226562, 5529.21435546875), (83.049972534179688, 13930.3955078125), (90.810501098632812, 2745.3583984375), (92.050117492675781, 12722.2216796875), (93.033683776855469, 10200.646484375), (93.046157836914062, 3191.3828125), (94.065818786621094, 15652.03125), (94.622611999511719, 3536.917236328125), (95.037269592285156, 29637.314453125), (95.049560546875, 4063.103515625), (96.021293640136719, 24885.01953125), (96.044990539550781, 259752.078125), (96.080703735351562, 3324.624755859375), (97.048568725585938, 3792.765625), (97.991920471191406, 7058.57373046875), (108.0447998046875, 66298.1640625), (109.05307769775391, 4300.26025390625), (110.06048583984375, 168350.6875), (111.00818634033203, 4764.07275390625), (111.03188323974609, 28022.869140625), (111.04450988769531, 765342.125), (111.09197235107422, 4361.5908203125), (116.00135803222656, 4048.10302734375), (116.97270965576172, 4331.4482421875), (120.04473114013672, 33718.69921875), (121.02876281738281, 71497.578125), (121.06546783447266, 3643.3115234375), (122.03163909912109, 3746.4306640625), (124.03959655761719, 62411.640625), (128.95082092285156, 3691.812255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HZYCAKGEXXKCDM-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0160257583144,"HZYCAKGEXXKCDM-UHFFFAOYSA-N",46229,{"$nulls":3},"C4H8O2S","HMDB35646","http://www.hmdb.ca/metabolites/HMDB35646",null,"InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",{"$nulls":6},120.024500496,"Methyl (methylthio)acetate","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",0,1,0,85522,"http://pubchem.ncbi.nlm.nih.gov/compound/85522","hmdb","Methyl (methylthio)acetate///Methyl 2-(methylthio)acetate///16630-66-3///methyl 2-(methylsulfanyl)acetate///Methyl (methylithio)acetate///Methyl S-methylthioglycolate///methyl 2-methylsulfanylacetate///Acetic acid, (methylthio)-, methyl ester///HZYCAKGEXXKCDM-UHFFFAOYSA-N///Methyl (methylmercapto)acetate///ACMC-1C4WC///AC1L39NF///methyl (methylthio) acetate///methyl 3-methylthio acetate///UNII-GN58C28ML9///W400300_ALDRICH///359440_ALDRICH///AC1Q449J///GN58C28ML9///SCHEMBL1780903///69340_FLUKA///CTK4D2299///Methyl (methylsulfanyl)acetate #///AC1Q6030///ACT08734///ZINC4262387///EINECS 240-683-4///(Methylthio)acetic Acid Methyl Ester///AR-1J4443///ZINC04262387///AKOS005259026///methylsulfanyl-acetic acid methyl ester///TRA0082846///AJ-49887///AK-47927///AN-17480///OR012322///SC-20536///AB0129642///Acetic acid,2-(methylthio)-, methyl ester///DB-030006///KB-117057///TC-166309///FT-0637387///M2296///EN300-62323///X-4003///I09-1652",null,46229,{"$nulls":3},"C4H8O2S","HMDB35646","http://www.hmdb.ca/metabolites/HMDB35646",null,"InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",{"$nulls":6},120.024500496,"Methyl (methylthio)acetate","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3","HZYCAKGEXXKCDM-UHFFFAOYSA-N",0,1,0,85522,"http://pubchem.ncbi.nlm.nih.gov/compound/85522","hmdb","Methyl (methylthio)acetate///Methyl 2-(methylthio)acetate///16630-66-3///methyl 2-(methylsulfanyl)acetate///Methyl (methylithio)acetate///Methyl S-methylthioglycolate///methyl 2-methylsulfanylacetate///Acetic acid, (methylthio)-, methyl ester///HZYCAKGEXXKCDM-UHFFFAOYSA-N///Methyl (methylmercapto)acetate///ACMC-1C4WC///AC1L39NF///methyl (methylthio) acetate///methyl 3-methylthio acetate///UNII-GN58C28ML9///W400300_ALDRICH///359440_ALDRICH///AC1Q449J///GN58C28ML9///SCHEMBL1780903///69340_FLUKA///CTK4D2299///Methyl (methylsulfanyl)acetate #///AC1Q6030///ACT08734///ZINC4262387///EINECS 240-683-4///(Methylthio)acetic Acid Methyl Ester///AR-1J4443///ZINC04262387///AKOS005259026///methylsulfanyl-acetic acid methyl ester///TRA0082846///AJ-49887///AK-47927///AN-17480///OR012322///SC-20536///AB0129642///Acetic acid,2-(methylthio)-, methyl ester///DB-030006///KB-117057///TC-166309///FT-0637387///M2296///EN300-62323///X-4003///I09-1652",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.6090609,5285412,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039596557617188, 2648.145751953125), (53.225383758544922, 2483.943359375), (55.018825531005859, 5281.125), (55.055229187011719, 12989.349609375), (55.935462951660156, 7027.5244140625), (56.943073272705078, 3245.380126953125), (56.965766906738281, 567071.625), (57.935638427734375, 4636.2744140625), (65.039413452148438, 22419.55078125), (67.04248046875, 6785.88330078125), (67.055274963378906, 10606.9306640625), (68.026588439941406, 16990.361328125), (68.050361633300781, 14313.4423828125), (68.997962951660156, 22385.419921875), (70.065986633300781, 32306.66796875), (71.660400390625, 2814.801513671875), (72.938018798828125, 5499.95263671875), (77.314109802246094, 3124.13720703125), (78.0345458984375, 28970.3984375), (78.931159973144531, 4556.8369140625), (79.018730163574219, 5650.935546875), (79.042556762695312, 11854.5390625), (79.406402587890625, 3029.514892578125), (79.576637268066406, 3202.641845703125), (80.05023193359375, 6459.72119140625), (81.034317016601562, 3804.503173828125), (82.065811157226562, 5529.21435546875), (83.049972534179688, 13930.3955078125), (90.810501098632812, 2745.3583984375), (92.050117492675781, 12722.2216796875), (93.033683776855469, 10200.646484375), (93.046157836914062, 3191.3828125), (94.065818786621094, 15652.03125), (94.622611999511719, 3536.917236328125), (95.037269592285156, 29637.314453125), (95.049560546875, 4063.103515625), (96.021293640136719, 24885.01953125), (96.044990539550781, 259752.078125), (96.080703735351562, 3324.624755859375), (97.048568725585938, 3792.765625), (97.991920471191406, 7058.57373046875), (108.0447998046875, 66298.1640625), (109.05307769775391, 4300.26025390625), (110.06048583984375, 168350.6875), (111.00818634033203, 4764.07275390625), (111.03188323974609, 28022.869140625), (111.04450988769531, 765342.125), (111.09197235107422, 4361.5908203125), (116.00135803222656, 4048.10302734375), (116.97270965576172, 4331.4482421875), (120.04473114013672, 33718.69921875), (121.02876281738281, 71497.578125), (121.06546783447266, 3643.3115234375), (122.03163909912109, 3746.4306640625), (124.03959655761719, 62411.640625), (128.95082092285156, 3691.812255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LDTLDBDUBGAEDT-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0160257583144,"LDTLDBDUBGAEDT-UHFFFAOYSA-N",66752,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",{"$nulls":5},"CPD-16950",120.024500496,"METHYL 3-MERCAPTOPROPIONATE","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",0,1,0,18050,"http://pubchem.ncbi.nlm.nih.gov/compound/18050","metacyc","METHYL 3-MERCAPTOPROPIONATE///2935-90-2///Methyl 3-sulfanylpropanoate///Methyl3-mercaptopropionate///3-Mercaptopropionic acid methyl ester///Propanoic acid, 3-mercapto-, methyl ester///methyl 3-mercaptopropanoate///Propionic acid, 3-mercapto-, methyl ester///Methyl .beta.-mercaptopropionate///HSDB 5905///LDTLDBDUBGAEDT-UHFFFAOYSA-N///EINECS 220-912-4///NSC 137814///methyl-mercaptopropanoate///DSSTox_CID_7509///ACMC-209h8g///methyl-3-mercaptopropanoate///UNII-V920F0BCRZ///methyl 3-mercaptopropionoate///Methyl 3-sulphanylpropanoate///DSSTox_RID_78480///methyl 3 -mercaptopropanoate///methyl 3-mercapto-propionate///V920F0BCRZ///DSSTox_GSID_27509///Methyl-3-mercapto propionate///Methyl beta-mercaptopropionate///Methyl 3-sulfanylpropanoate #///SCHEMBL162344///108987_ALDRICH///3-mercaptopropionic acid methyl///AC1L2B92///Jsp005590///CHEMBL3188420///CTK3J0009///LDTLDBDUBGAEDT-UHFFFAOYSA-///ZINC3860879///Tox21_200030///ANW-26606///NSC137814///ZINC03860879///3-mercapto-propionic acid methyl ester///3-mercaptopropionic acid, methyl ester///AKOS009031173///MCULE-1695345183///NSC-137814///RP19380///TRA0055252///NCGC00248499-01///NCGC00257584-01///AN-20199///BC219495///KB-54157///OR021637///OR254013///Propanoic acid,3-mercapto-, methyl ester///CAS-2935-90-2///LS-121512///TR-012791///FT-0628568///LT02056497///M1434///V4531///Propionic acid, 3-mercapto-, methyl ester (8CI)///I09-1123///Q-200382///F0001-0912///InChI=1/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3",null,66752,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",{"$nulls":5},"CPD-16950",120.024500496,"METHYL 3-MERCAPTOPROPIONATE","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3","LDTLDBDUBGAEDT-UHFFFAOYSA-N",0,1,0,18050,"http://pubchem.ncbi.nlm.nih.gov/compound/18050","metacyc","METHYL 3-MERCAPTOPROPIONATE///2935-90-2///Methyl 3-sulfanylpropanoate///Methyl3-mercaptopropionate///3-Mercaptopropionic acid methyl ester///Propanoic acid, 3-mercapto-, methyl ester///methyl 3-mercaptopropanoate///Propionic acid, 3-mercapto-, methyl ester///Methyl .beta.-mercaptopropionate///HSDB 5905///LDTLDBDUBGAEDT-UHFFFAOYSA-N///EINECS 220-912-4///NSC 137814///methyl-mercaptopropanoate///DSSTox_CID_7509///ACMC-209h8g///methyl-3-mercaptopropanoate///UNII-V920F0BCRZ///methyl 3-mercaptopropionoate///Methyl 3-sulphanylpropanoate///DSSTox_RID_78480///methyl 3 -mercaptopropanoate///methyl 3-mercapto-propionate///V920F0BCRZ///DSSTox_GSID_27509///Methyl-3-mercapto propionate///Methyl beta-mercaptopropionate///Methyl 3-sulfanylpropanoate #///SCHEMBL162344///108987_ALDRICH///3-mercaptopropionic acid methyl///AC1L2B92///Jsp005590///CHEMBL3188420///CTK3J0009///LDTLDBDUBGAEDT-UHFFFAOYSA-///ZINC3860879///Tox21_200030///ANW-26606///NSC137814///ZINC03860879///3-mercapto-propionic acid methyl ester///3-mercaptopropionic acid, methyl ester///AKOS009031173///MCULE-1695345183///NSC-137814///RP19380///TRA0055252///NCGC00248499-01///NCGC00257584-01///AN-20199///BC219495///KB-54157///OR021637///OR254013///Propanoic acid,3-mercapto-, methyl ester///CAS-2935-90-2///LS-121512///TR-012791///FT-0628568///LT02056497///M1434///V4531///Propionic acid, 3-mercapto-, methyl ester (8CI)///I09-1123///Q-200382///F0001-0912///InChI=1/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.6090609,5285412,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039596557617188, 2648.145751953125), (53.225383758544922, 2483.943359375), (55.018825531005859, 5281.125), (55.055229187011719, 12989.349609375), (55.935462951660156, 7027.5244140625), (56.943073272705078, 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(93.046157836914062, 3191.3828125), (94.065818786621094, 15652.03125), (94.622611999511719, 3536.917236328125), (95.037269592285156, 29637.314453125), (95.049560546875, 4063.103515625), (96.021293640136719, 24885.01953125), (96.044990539550781, 259752.078125), (96.080703735351562, 3324.624755859375), (97.048568725585938, 3792.765625), (97.991920471191406, 7058.57373046875), (108.0447998046875, 66298.1640625), (109.05307769775391, 4300.26025390625), (110.06048583984375, 168350.6875), (111.00818634033203, 4764.07275390625), (111.03188323974609, 28022.869140625), (111.04450988769531, 765342.125), (111.09197235107422, 4361.5908203125), (116.00135803222656, 4048.10302734375), (116.97270965576172, 4331.4482421875), (120.04473114013672, 33718.69921875), (121.02876281738281, 71497.578125), (121.06546783447266, 3643.3115234375), (122.03163909912109, 3746.4306640625), (124.03959655761719, 62411.640625), (128.95082092285156, 3691.812255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DTRIDVOOPAQEEL-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0160481577566,"DTRIDVOOPAQEEL-UHFFFAOYSA-N",25117,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N",{"$nulls":5},"CPD-16589",120.024500496,"4-Mercaptobutyric acid","InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N",0,1,0,25700,"http://pubchem.ncbi.nlm.nih.gov/compound/25700","metacyc","4-Mercaptobutyric acid///13095-73-3///Butanoic acid, 4-mercapto-///GMBA///delta-Mercaptobutyricacid///gamma-Mercaptobutyric acid///4-Mercaptobutanoic acid///CHEMBL1076479///BUTYRIC ACID, 4-MERCAPTO-///EINECS 236-013-5///BRN 0773863///4-Thiobutyric Acid///4-sulfanylbutanoic acid///Butanoic acid,4-mercapto-///SCHEMBL37529///AC1L19K9///CTK4B7004///DTRIDVOOPAQEEL-UHFFFAOYSA-N///13095-66-4 (Parent)///ZINC5112980///7264AF///BDBM50311532///AKOS009075879///4-Mercaptobutyric acid, technical grade///KB191261///LP061312///LS-48095///KB-192997///TX-012058///AM20080221///FT-0671084///4-03-00-00777 (Beilstein Handbook Reference)",null,25117,{"$nulls":3},"C4H8O2S",{"$nulls":3},"InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N",{"$nulls":5},"CPD-16589",120.024500496,"4-Mercaptobutyric acid","InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N","InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)","DTRIDVOOPAQEEL-UHFFFAOYSA-N",0,1,0,25700,"http://pubchem.ncbi.nlm.nih.gov/compound/25700","metacyc","4-Mercaptobutyric acid///13095-73-3///Butanoic acid, 4-mercapto-///GMBA///delta-Mercaptobutyricacid///gamma-Mercaptobutyric acid///4-Mercaptobutanoic acid///CHEMBL1076479///BUTYRIC ACID, 4-MERCAPTO-///EINECS 236-013-5///BRN 0773863///4-Thiobutyric Acid///4-sulfanylbutanoic acid///Butanoic acid,4-mercapto-///SCHEMBL37529///AC1L19K9///CTK4B7004///DTRIDVOOPAQEEL-UHFFFAOYSA-N///13095-66-4 (Parent)///ZINC5112980///7264AF///BDBM50311532///AKOS009075879///4-Mercaptobutyric acid, technical grade///KB191261///LP061312///LS-48095///KB-192997///TX-012058///AM20080221///FT-0671084///4-03-00-00777 (Beilstein Handbook Reference)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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L-Proline is the only one of the twenty DNA-encoded amino acids which has a secondary amino group alpha to the carboxyl group. It is an essential component of collagen and is important for proper functioning of joints and tendons. It also helps maintain and strengthen heart muscles.","C5H9NO2","HMDB00162","http://www.hmdb.ca/metabolites/HMDB00162",null,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1","ONIBWKKTOPOVIA-BYPYZUCNSA-N",null,"C00148","http://www.genome.jp/dbget-bin/www_bget?C00148",null,null,"PRO",115.063328528,"L-proline","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)","ONIBWKKTOPOVIA-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1","ONIBWKKTOPOVIA-BYPYZUCNSA-N",0,1,0,145742,"http://pubchem.ncbi.nlm.nih.gov/compound/145742","chebi///wikidata///metacyc///hmdb","L-proline///147-85-3///L-(-)-Proline///proline///(S)-Pyrrolidine-2-carboxylic acid///(-)-(S)-Proline///(-)-Proline///2-pyrrolidinecarboxylic acid///(S)-2-Pyrrolidinecarboxylic acid///(-)-2-Pyrrolidinecarboxylic acid///Prolinum///(S)-Proline///Proline, L-///(2S)-pyrrolidine-2-carboxylic acid///L-Pyrrolidine-2-carboxylic acid///prolina///L-alpha-Pyrrolidinecarboxylic acid///(S)-2-Carboxypyrrolidine///L-Prolin///Prolinum [Latin]///Prolina [Spanish]///(L)-PROLINE///Proline (VAN)///H-Pro-OH///Proline [USAN:INN]///(S)-(-)-Proline///2-Pyrrolidinecarboxylic acid, (S)-///FEMA Number 3319///PRO (IUPAC abbreviation)///FEMA No. 3319///CB 1707///HSDB 1210///UNII-9DLQ4CIU6V///Carboxypyrrolidine///AI3-26710///CHEMBL54922///Proline (USP)///L-Proline-15N///AmbotzHAA1126///CHEBI:17203///2-Pyrrolidinecarboxylate///EINECS 205-702-2///NSC 46703///bmse000047///L-(2,3-3H)Proline///(S)-2-Pyrralidinecarboxylate///(S)-2-Pyrrolidinecarboxylate///(-)-2-Pyrrolidinecarboxylate///P5607_SIGMA///P8865_SIGMA",null,88580,"CHEBI:17203///CHEBI:32864///CHEBI:32862","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17203///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32864///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32862","An optically active form of prolinate having L-configuration.///An optically active form of prolinium having L-configuration.///Pyrrolidine in which the pro-S hydrogen at position 2 is substituted by a carboxylic acid group. L-Proline is the only one of the twenty DNA-encoded amino acids which has a secondary amino group alpha to the carboxyl group. It is an essential component of collagen and is important for proper functioning of joints and tendons. It also helps maintain and strengthen heart muscles.","C5H9NO2","HMDB00162","http://www.hmdb.ca/metabolites/HMDB00162",null,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1","ONIBWKKTOPOVIA-BYPYZUCNSA-N",null,"C00148","http://www.genome.jp/dbget-bin/www_bget?C00148",null,null,"PRO",115.063328528,"L-proline","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)","ONIBWKKTOPOVIA-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1","ONIBWKKTOPOVIA-BYPYZUCNSA-N",0,1,0,145742,"http://pubchem.ncbi.nlm.nih.gov/compound/145742","chebi///wikidata///metacyc///hmdb","L-proline///147-85-3///L-(-)-Proline///proline///(S)-Pyrrolidine-2-carboxylic acid///(-)-(S)-Proline///(-)-Proline///2-pyrrolidinecarboxylic acid///(S)-2-Pyrrolidinecarboxylic acid///(-)-2-Pyrrolidinecarboxylic acid///Prolinum///(S)-Proline///Proline, L-///(2S)-pyrrolidine-2-carboxylic acid///L-Pyrrolidine-2-carboxylic acid///prolina///L-alpha-Pyrrolidinecarboxylic acid///(S)-2-Carboxypyrrolidine///L-Prolin///Prolinum [Latin]///Prolina [Spanish]///(L)-PROLINE///Proline (VAN)///H-Pro-OH///Proline [USAN:INN]///(S)-(-)-Proline///2-Pyrrolidinecarboxylic acid, (S)-///FEMA Number 3319///PRO (IUPAC abbreviation)///FEMA No. 3319///CB 1707///HSDB 1210///UNII-9DLQ4CIU6V///Carboxypyrrolidine///AI3-26710///CHEMBL54922///Proline (USP)///L-Proline-15N///AmbotzHAA1126///CHEBI:17203///2-Pyrrolidinecarboxylate///EINECS 205-702-2///NSC 46703///bmse000047///L-(2,3-3H)Proline///(S)-2-Pyrralidinecarboxylate///(S)-2-Pyrrolidinecarboxylate///(-)-2-Pyrrolidinecarboxylate///P5607_SIGMA///P8865_SIGMA",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.6090609,5285412,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039596557617188, 2648.145751953125), (53.225383758544922, 2483.943359375), (55.018825531005859, 5281.125), (55.055229187011719, 12989.349609375), (55.935462951660156, 7027.5244140625), (56.943073272705078, 3245.380126953125), (56.965766906738281, 567071.625), (57.935638427734375, 4636.2744140625), (65.039413452148438, 22419.55078125), (67.04248046875, 6785.88330078125), (67.055274963378906, 10606.9306640625), (68.026588439941406, 16990.361328125), (68.050361633300781, 14313.4423828125), (68.997962951660156, 22385.419921875), (70.065986633300781, 32306.66796875), (71.660400390625, 2814.801513671875), (72.938018798828125, 5499.95263671875), (77.314109802246094, 3124.13720703125), (78.0345458984375, 28970.3984375), (78.931159973144531, 4556.8369140625), (79.018730163574219, 5650.935546875), (79.042556762695312, 11854.5390625), (79.406402587890625, 3029.514892578125), (79.576637268066406, 3202.641845703125), (80.05023193359375, 6459.72119140625), (81.034317016601562, 3804.503173828125), (82.065811157226562, 5529.21435546875), (83.049972534179688, 13930.3955078125), (90.810501098632812, 2745.3583984375), (92.050117492675781, 12722.2216796875), (93.033683776855469, 10200.646484375), (93.046157836914062, 3191.3828125), (94.065818786621094, 15652.03125), (94.622611999511719, 3536.917236328125), (95.037269592285156, 29637.314453125), (95.049560546875, 4063.103515625), (96.021293640136719, 24885.01953125), (96.044990539550781, 259752.078125), (96.080703735351562, 3324.624755859375), (97.048568725585938, 3792.765625), (97.991920471191406, 7058.57373046875), (108.0447998046875, 66298.1640625), (109.05307769775391, 4300.26025390625), (110.06048583984375, 168350.6875), (111.00818634033203, 4764.07275390625), (111.03188323974609, 28022.869140625), (111.04450988769531, 765342.125), (111.09197235107422, 4361.5908203125), (116.00135803222656, 4048.10302734375), (116.97270965576172, 4331.4482421875), (120.04473114013672, 33718.69921875), (121.02876281738281, 71497.578125), (121.06546783447266, 3643.3115234375), (122.03163909912109, 3746.4306640625), (124.03959655761719, 62411.640625), (128.95082092285156, 3691.812255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ONIBWKKTOPOVIA-SCSAIBSYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00117934174523,"ONIBWKKTOPOVIA-SCSAIBSYSA-N",88587,"CHEBI:16313///CHEBI:32867///CHEBI:57726///CHEBI:60039///CHEBI:32868","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16313///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32867///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57726///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60039///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32868","The D-enantiomer of proline.///The zwitterion formed from L-proline by proton transfer from the carboxy group to the ring nitrogen. It is the predominant species at physiological pH.///An optically active form of prolinium having D-configuration.///An optically active form of prolinate having D-configuration.///A D-alpha-amino acid zwitterion that is D-proline in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3.","C5H9NO2","HMDB03411","http://www.hmdb.ca/metabolites/HMDB03411",null,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1","ONIBWKKTOPOVIA-SCSAIBSYSA-N",null,"C00763","http://www.genome.jp/dbget-bin/www_bget?C00763",null,null,"D-PROLINE",115.063328528,"D-proline","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)","ONIBWKKTOPOVIA-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1","ONIBWKKTOPOVIA-SCSAIBSYSA-N",0,1,0,8988,"http://pubchem.ncbi.nlm.nih.gov/compound/8988","chebi///wikidata///metacyc///hmdb","D-proline///344-25-2///(R)-pyrrolidine-2-carboxylic acid///(2R)-pyrrolidine-2-carboxylic acid///H-D-Pro-OH///D-(+)-Proline///D-Pro///proline///R-Proline///D-Prolin///d(+)-proline///d-2-pyrrolidinecarboxylic acid///R)-2-Carboxypyrrolidine///(R)-PROLINE///(2R)-2-Carboxypyrrolidine///(R)-pyrrolidine-2-carboxylate///CHEBI:16313///(R)-2-CARBOXYPYRROLIDINE///MFCD00064317///SBB006712///D-Pyrrolidine-2-carboxylic acid///(2R)-pyrrolidine-2-carboxylate///(D)-proline///7005-20-1///H-Pros-OH///PubChem10979///AC1Q5QVZ///D-PRO-OH///AC1L1S2V///AC1Q71DR///NCIStruc1_001918///NCIStruc2_000132///SCHEMBL65555///KSC491O5P///(+)-(R)-PROLINE///(R)-(+)-PROLINE///CHEMBL80257///858919_ALDRICH///GTPL4676///Jsp006244///81705_FLUKA///CTK3J1757///HMDB03411///ONIBWKKTOPOVIA-SCSAIBSYSA-N///ZINC895071///pyrrolidine-2-(R)-carboxylic acid///ACT05623///NCI97923///EINECS 206-452-7///ANW-27871",null,88587,"CHEBI:16313///CHEBI:32867///CHEBI:57726///CHEBI:60039///CHEBI:32868","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16313///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32867///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57726///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60039///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32868","The D-enantiomer of proline.///The zwitterion formed from L-proline by proton transfer from the carboxy group to the ring nitrogen. It is the predominant species at physiological pH.///An optically active form of prolinium having D-configuration.///An optically active form of prolinate having D-configuration.///A D-alpha-amino acid zwitterion that is D-proline in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3.","C5H9NO2","HMDB03411","http://www.hmdb.ca/metabolites/HMDB03411",null,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1","ONIBWKKTOPOVIA-SCSAIBSYSA-N",null,"C00763","http://www.genome.jp/dbget-bin/www_bget?C00763",null,null,"D-PROLINE",115.063328528,"D-proline","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)","ONIBWKKTOPOVIA-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1","ONIBWKKTOPOVIA-SCSAIBSYSA-N",0,1,0,8988,"http://pubchem.ncbi.nlm.nih.gov/compound/8988","chebi///wikidata///metacyc///hmdb","D-proline///344-25-2///(R)-pyrrolidine-2-carboxylic acid///(2R)-pyrrolidine-2-carboxylic acid///H-D-Pro-OH///D-(+)-Proline///D-Pro///proline///R-Proline///D-Prolin///d(+)-proline///d-2-pyrrolidinecarboxylic acid///R)-2-Carboxypyrrolidine///(R)-PROLINE///(2R)-2-Carboxypyrrolidine///(R)-pyrrolidine-2-carboxylate///CHEBI:16313///(R)-2-CARBOXYPYRROLIDINE///MFCD00064317///SBB006712///D-Pyrrolidine-2-carboxylic acid///(2R)-pyrrolidine-2-carboxylate///(D)-proline///7005-20-1///H-Pros-OH///PubChem10979///AC1Q5QVZ///D-PRO-OH///AC1L1S2V///AC1Q71DR///NCIStruc1_001918///NCIStruc2_000132///SCHEMBL65555///KSC491O5P///(+)-(R)-PROLINE///(R)-(+)-PROLINE///CHEMBL80257///858919_ALDRICH///GTPL4676///Jsp006244///81705_FLUKA///CTK3J1757///HMDB03411///ONIBWKKTOPOVIA-SCSAIBSYSA-N///ZINC895071///pyrrolidine-2-(R)-carboxylic acid///ACT05623///NCI97923///EINECS 206-452-7///ANW-27871",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.6090609,5285412,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039596557617188, 2648.145751953125), (53.225383758544922, 2483.943359375), (55.018825531005859, 5281.125), (55.055229187011719, 12989.349609375), (55.935462951660156, 7027.5244140625), (56.943073272705078, 3245.380126953125), (56.965766906738281, 567071.625), (57.935638427734375, 4636.2744140625), (65.039413452148438, 22419.55078125), (67.04248046875, 6785.88330078125), (67.055274963378906, 10606.9306640625), (68.026588439941406, 16990.361328125), (68.050361633300781, 14313.4423828125), (68.997962951660156, 22385.419921875), (70.065986633300781, 32306.66796875), (71.660400390625, 2814.801513671875), (72.938018798828125, 5499.95263671875), (77.314109802246094, 3124.13720703125), (78.0345458984375, 28970.3984375), (78.931159973144531, 4556.8369140625), (79.018730163574219, 5650.935546875), (79.042556762695312, 11854.5390625), (79.406402587890625, 3029.514892578125), (79.576637268066406, 3202.641845703125), (80.05023193359375, 6459.72119140625), (81.034317016601562, 3804.503173828125), (82.065811157226562, 5529.21435546875), (83.049972534179688, 13930.3955078125), (90.810501098632812, 2745.3583984375), (92.050117492675781, 12722.2216796875), (93.033683776855469, 10200.646484375), (93.046157836914062, 3191.3828125), (94.065818786621094, 15652.03125), (94.622611999511719, 3536.917236328125), (95.037269592285156, 29637.314453125), (95.049560546875, 4063.103515625), (96.021293640136719, 24885.01953125), (96.044990539550781, 259752.078125), (96.080703735351562, 3324.624755859375), (97.048568725585938, 3792.765625), (97.991920471191406, 7058.57373046875), (108.0447998046875, 66298.1640625), (109.05307769775391, 4300.26025390625), (110.06048583984375, 168350.6875), (111.00818634033203, 4764.07275390625), (111.03188323974609, 28022.869140625), (111.04450988769531, 765342.125), (111.09197235107422, 4361.5908203125), (116.00135803222656, 4048.10302734375), (116.97270965576172, 4331.4482421875), (120.04473114013672, 33718.69921875), (121.02876281738281, 71497.578125), (121.06546783447266, 3643.3115234375), (122.03163909912109, 3746.4306640625), (124.03959655761719, 62411.640625), (128.95082092285156, 3691.812255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UGVVZFVORJSZDD-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000154504381019,"UGVVZFVORJSZDD-UHFFFAOYSA-N",167138,null,null,"No description","C5H9NO2",{"$nulls":3},"InChI=1S/C5H9NO2/c7-3-4-1-5(8)2-6-4/h3-6,8H,1-2H2","UGVVZFVORJSZDD-UHFFFAOYSA-N",{"$nulls":6},115.063328528,"Untitled","InChI=1S/C5H9NO2/c7-3-4-1-5(8)2-6-4/h3-6,8H,1-2H2","UGVVZFVORJSZDD-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c7-3-4-1-5(8)2-6-4/h3-6,8H,1-2H2","UGVVZFVORJSZDD-UHFFFAOYSA-N",0,0,0,{"$nulls":5},167138,null,null,"No description","C5H9NO2",{"$nulls":3},"InChI=1S/C5H9NO2/c7-3-4-1-5(8)2-6-4/h3-6,8H,1-2H2","UGVVZFVORJSZDD-UHFFFAOYSA-N",{"$nulls":6},115.063328528,"Untitled","InChI=1S/C5H9NO2/c7-3-4-1-5(8)2-6-4/h3-6,8H,1-2H2","UGVVZFVORJSZDD-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c7-3-4-1-5(8)2-6-4/h3-6,8H,1-2H2","UGVVZFVORJSZDD-UHFFFAOYSA-N",0,0,0,{"$nulls":5},704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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acid","InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)","WNNNWFKQCKFSDK-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)","WNNNWFKQCKFSDK-UHFFFAOYSA-N",0,1,0,14044,"http://pubchem.ncbi.nlm.nih.gov/compound/14044","wikidata","2-aminopent-4-enoic acid///7685-44-1///DL-Allylglycine///2-Amino-4-pentenoic acid///dl-c-Allylglycine///DL-2-Allylglycine///Dl-2-Amino-4-Pentenoic Acid///4-Pentenoic acid, 2-amino-///ALLYLGLYCINE///1069-48-3///D-Allylglycine///dl-2-Amino-1-pentenoic acid///WNNNWFKQCKFSDK-UHFFFAOYSA-N///2-Allyl-L-glycine///2-Amino-4-pentanoic acid///ACMC-209tv7///SCHEMBL44428///A8378_SIGMA///DL-2-Aminopent-4-enoic acid///AC1Q508X///CTK0G3168///AC1L2308///DL-2-AMINO-4-PENTENOICACID///NSC20898///NSC70870///(+/-)-2-Amino-4-pentenoic acid///EINECS 231-689-8///ANW-54684///NSC 20898///NSC-20898///NSC-70870///AKOS000197494///AKOS016842838///MCULE-8721864064///NE32636///VZ23788///4-Pentenoic acid, 2-amino-, 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(93.046157836914062, 3191.3828125), (94.065818786621094, 15652.03125), (94.622611999511719, 3536.917236328125), (95.037269592285156, 29637.314453125), (95.049560546875, 4063.103515625), (96.021293640136719, 24885.01953125), (96.044990539550781, 259752.078125), (96.080703735351562, 3324.624755859375), (97.048568725585938, 3792.765625), (97.991920471191406, 7058.57373046875), (108.0447998046875, 66298.1640625), (109.05307769775391, 4300.26025390625), (110.06048583984375, 168350.6875), (111.00818634033203, 4764.07275390625), (111.03188323974609, 28022.869140625), (111.04450988769531, 765342.125), (111.09197235107422, 4361.5908203125), (116.00135803222656, 4048.10302734375), (116.97270965576172, 4331.4482421875), (120.04473114013672, 33718.69921875), (121.02876281738281, 71497.578125), (121.06546783447266, 3643.3115234375), (122.03163909912109, 3746.4306640625), (124.03959655761719, 62411.640625), (128.95082092285156, 3691.812255859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CJSZWOGCKKDSJG-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.24940547199E-5,"d":"2.25E-05"},"CJSZWOGCKKDSJG-UHFFFAOYSA-N",15993,{"$nulls":3},"C5H9NO2",{"$nulls":3},"InChI=1S/C5H9NO2/c7-6(8)5-3-1-2-4-5/h5H,1-4H2","CJSZWOGCKKDSJG-UHFFFAOYSA-N",{"$nulls":5},"CPD-8148",115.063328528,"Nitrocyclopentane","InChI=1S/C5H9NO2/c7-6(8)5-3-1-2-4-5/h5H,1-4H2","CJSZWOGCKKDSJG-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c7-6(8)5-3-1-2-4-5/h5H,1-4H2","CJSZWOGCKKDSJG-UHFFFAOYSA-N",0,1,0,75714,"http://pubchem.ncbi.nlm.nih.gov/compound/75714","metacyc","Nitrocyclopentane///Cyclopentane, nitro-///Nitrocyclopentase///2562-38-1///CCRIS 5057///CJSZWOGCKKDSJG-UHFFFAOYSA-N///EINECS 219-884-6///nitro-cyclopentane///ACMC-20ak2p///AC1L2PD4///SCHEMBL264764///269719_ALDRICH///AC1Q200L///CJSZWOGCKKDSJG-UHFFFAOYSA-///CTK1A2021///ZINC5413249///AR-1K7444///ZINC05413249///AKOS017345218///CYCLOPENTANE, NITRO-,ION(1-)///LS-58034///OR036468///OR249030///OR249031///TC-165688///I14-99504///InChI=1/C5H9NO2/c7-6(8)5-3-1-2-4-5/h5H,1-4H2",null,15993,{"$nulls":3},"C5H9NO2",{"$nulls":3},"InChI=1S/C5H9NO2/c7-6(8)5-3-1-2-4-5/h5H,1-4H2","CJSZWOGCKKDSJG-UHFFFAOYSA-N",{"$nulls":5},"CPD-8148",115.063328528,"Nitrocyclopentane","InChI=1S/C5H9NO2/c7-6(8)5-3-1-2-4-5/h5H,1-4H2","CJSZWOGCKKDSJG-UHFFFAOYSA-N","InChI=1S/C5H9NO2/c7-6(8)5-3-1-2-4-5/h5H,1-4H2","CJSZWOGCKKDSJG-UHFFFAOYSA-N",0,1,0,75714,"http://pubchem.ncbi.nlm.nih.gov/compound/75714","metacyc","Nitrocyclopentane///Cyclopentane, nitro-///Nitrocyclopentase///2562-38-1///CCRIS 5057///CJSZWOGCKKDSJG-UHFFFAOYSA-N///EINECS 219-884-6///nitro-cyclopentane///ACMC-20ak2p///AC1L2PD4///SCHEMBL264764///269719_ALDRICH///AC1Q200L///CJSZWOGCKKDSJG-UHFFFAOYSA-///CTK1A2021///ZINC5413249///AR-1K7444///ZINC05413249///AKOS017345218///CYCLOPENTANE, NITRO-,ION(1-)///LS-58034///OR036468///OR249030///OR249031///TC-165688///I14-99504///InChI=1/C5H9NO2/c7-6(8)5-3-1-2-4-5/h5H,1-4H2",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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1516.180908203125), (53.003128051757812, 9598.677734375), (53.039474487304688, 2240.973876953125), (53.976451873779297, 1881.071533203125), (55.016387939453125, 3572.57421875), (55.018856048583984, 63210.640625), (55.055145263671875, 8711.93359375), (55.935337066650391, 2651.8740234375), (56.943119049072266, 14855.333984375), (56.965774536132812, 10761.20703125), (57.935314178466797, 1847.4515380859375), (57.943576812744141, 1940.44091796875), (65.039497375488281, 11606.58203125), (65.548896789550781, 2059.92626953125), (67.018722534179688, 12729.5107421875), (67.042526245117188, 10460.025390625), (68.026496887207031, 2462.60400390625), (68.050331115722656, 10379.5732421875), (68.998008728027344, 875378.6875), (70.066024780273438, 51441.6328125), (72.749717712402344, 1788.2308349609375), (72.93804931640625, 28324.357421875), (73.938491821289062, 2533.099365234375), (79.054969787597656, 4320.50732421875), (81.058174133300781, 3830.34765625), (81.070770263671875, 3054.75537109375), (82.066009521484375, 4966.12109375), (83.049911499023438, 7972.92919921875), (83.486091613769531, 1861.99072265625), (84.960464477539062, 155047.875), (88.93310546875, 2971.732666015625), (90.147232055664062, 2068.699951171875), (90.948310852050781, 42088.609375), (91.055160522460938, 7902.2021484375), (91.948844909667969, 4226.44970703125), (92.05029296875, 3560.5458984375), (93.034309387207031, 3428.474365234375), (93.045562744140625, 2742.8818359375), (93.070671081542969, 4529.490234375), (94.065879821777344, 14433.353515625), (95.037246704101562, 52224.92578125), (95.04986572265625, 14760.85546875), (96.021415710449219, 5068.79931640625), (96.081558227539062, 15884.931640625), (97.008415222167969, 3770.931884765625), (102.97077178955078, 37056.48046875), (108.95901489257812, 13740.6083984375), (110.060546875, 292608.40625), (111.0081787109375, 247725.0), (111.0445556640625, 257858.1875), (111.06435394287109, 10356.8994140625), (111.09248352050781, 8853.9619140625), (118.94326782226562, 4453.33544921875), (119.94361114501953, 2389.262939453125), (119.96060180664062, 2467.36083984375), (120.04486846923828, 19883.76953125), (120.98123168945312, 16029.232421875), (121.02879333496094, 98468.96875), (121.06495666503906, 17111.490234375), (122.70121765136719, 2049.855712890625), (124.04011535644531, 2814.98388671875), (129.01863098144531, 23238.76171875), (135.26554870605469, 2021.2890625), (136.47201538085938, 2550.644775390625), (136.95393371582031, 12836.1298828125), (137.05998229980469, 3784.98388671875), (138.01850891113281, 2626.88427734375), (138.03497314453125, 4356.541015625), (138.04466247558594, 2984.91357421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YNBADRVTZLEFNH-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0200711941836,"YNBADRVTZLEFNH-UHFFFAOYSA-N",148703,{"$nulls":3},"C7H7NO2","HMDB29806","http://www.hmdb.ca/metabolites/HMDB29806",null,"InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"METHYL NICOTINATE","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",0,1,0,7151,"http://pubchem.ncbi.nlm.nih.gov/compound/7151","hmdb","METHYL NICOTINATE///93-60-7///Nikomet///Nicotinic acid methyl ester///Methylnicotinate///Nicometh///Methyl 3-pyridinecarboxylate///methyl pyridine-3-carboxylate///3-Pyridinecarboxylic acid, methyl ester///Methyl-nicotinate///Nicotinic acid, methyl ester///3-(Carbomethoxy)pyridine///m-(Methoxycarbonyl)pyridine///3-(Methoxycarbonyl)pyridine///3-Picolinic acid methyl ester///UNII-7B1AVU9DJN///NSC 13126///FEMA No. 3709///YNBADRVTZLEFNH-UHFFFAOYSA-N///EINECS 202-261-8///MFCD00006388///3-Carbomethoxypyridine///BRN 0113951///NCGC00159479-02///AI3-19241///WLN: T6NJ CVO1///DSSTox_CID_24471///DSSTox_RID_80253///DSSTox_GSID_44471///CAS-93-60-7///123574-61-8///Heat spray///3PyrCOOMe///Heat spray (TN)///Nicotinic acid methyl///ACMC-20aioj///PubChem11724///AC1Q5ZBZ///7B1AVU9DJN///Methyl nicotinate (USAN)///AC1L1O4J///SCHEMBL24566///M59203_ALDRICH///KSC274Q6R///W370908_ALDRICH///CHEMBL379845///ZINC1706///3-Picolinic acid  methyl ester///72420_FLUKA///BB_SC-6260",null,148703,{"$nulls":3},"C7H7NO2","HMDB29806","http://www.hmdb.ca/metabolites/HMDB29806",null,"InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"METHYL NICOTINATE","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3","YNBADRVTZLEFNH-UHFFFAOYSA-N",0,1,0,7151,"http://pubchem.ncbi.nlm.nih.gov/compound/7151","hmdb","METHYL NICOTINATE///93-60-7///Nikomet///Nicotinic acid methyl ester///Methylnicotinate///Nicometh///Methyl 3-pyridinecarboxylate///methyl pyridine-3-carboxylate///3-Pyridinecarboxylic acid, methyl ester///Methyl-nicotinate///Nicotinic acid, methyl ester///3-(Carbomethoxy)pyridine///m-(Methoxycarbonyl)pyridine///3-(Methoxycarbonyl)pyridine///3-Picolinic acid methyl ester///UNII-7B1AVU9DJN///NSC 13126///FEMA No. 3709///YNBADRVTZLEFNH-UHFFFAOYSA-N///EINECS 202-261-8///MFCD00006388///3-Carbomethoxypyridine///BRN 0113951///NCGC00159479-02///AI3-19241///WLN: T6NJ CVO1///DSSTox_CID_24471///DSSTox_RID_80253///DSSTox_GSID_44471///CAS-93-60-7///123574-61-8///Heat spray///3PyrCOOMe///Heat spray (TN)///Nicotinic acid methyl///ACMC-20aioj///PubChem11724///AC1Q5ZBZ///7B1AVU9DJN///Methyl nicotinate (USAN)///AC1L1O4J///SCHEMBL24566///M59203_ALDRICH///KSC274Q6R///W370908_ALDRICH///CHEMBL379845///ZINC1706///3-Picolinic acid  methyl ester///72420_FLUKA///BB_SC-6260",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system.///An aminobenzoate that is the conjugate base of anthranilic acid, obtained by deprotonation of the carboxy group.","C7H7NO2","HMDB01123","http://www.hmdb.ca/metabolites/HMDB01123",null,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",null,"C00108","http://www.genome.jp/dbget-bin/www_bget?C00108",null,null,"ANTHRANILATE",137.047678464,"anthranilic acid","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",0,1,0,227,"http://pubchem.ncbi.nlm.nih.gov/compound/227","chebi///msmls///wikidata///metacyc///hmdb","anthranilic acid///2-aminobenzoic acid///o-aminobenzoic acid///118-92-3///anthranilate///o-Anthranilic acid///o-Carboxyaniline///2-Carboxyaniline///vitamin L1///Benzoic acid, 2-amino-///1-Amino-2-carboxybenzene///Carboxyaniline///2-amino-Benzoic acid///Vitamin L///Kyselina anthranilova///Kyselina o-aminobenzoova///Benzoic acid, o-amino-///NCI-C01730///Anthranate///Caswell No. 033G///Anthranic acid///o-Anthranilate///o-amino-Benzoate///2-amino-Benzoate///6-AMINOBENZOIC ACID///amino benzoic acid///anthranilic acid gr///Kyselina anthranilova [Czech]///2-Aminophenylacetate///o-Aminobenzoate///o-amino-Benzoic acid///2-amino benzoic acid///Benzoic acid, amino-///Kyselina o-aminobenzoova [Czech]///NSC 144///H-2-Abz-OH///CCRIS 49///BRN 0471803///UNII-0YS975XI6W///AI3-02408///CHEBI:30754///HSDB 1321///RWZYAGGXGHYGMB-UHFFFAOYSA-N///EINECS 204-287-5///SBB007560///NCGC00091175-01///DSSTox_CID_94///Cupric anthranilate///NSC 3937///DSSTox_RID_75363",null,110602,"CHEBI:30754///CHEBI:16567","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30754///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16567","An aminobenzoic acid that is benzoic acid having a single amino substituent located at position 2. It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system.///An aminobenzoate that is the conjugate base of anthranilic acid, obtained by deprotonation of the carboxy group.","C7H7NO2","HMDB01123","http://www.hmdb.ca/metabolites/HMDB01123",null,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",null,"C00108","http://www.genome.jp/dbget-bin/www_bget?C00108",null,null,"ANTHRANILATE",137.047678464,"anthranilic acid","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","RWZYAGGXGHYGMB-UHFFFAOYSA-N",0,1,0,227,"http://pubchem.ncbi.nlm.nih.gov/compound/227","chebi///msmls///wikidata///metacyc///hmdb","anthranilic acid///2-aminobenzoic acid///o-aminobenzoic acid///118-92-3///anthranilate///o-Anthranilic acid///o-Carboxyaniline///2-Carboxyaniline///vitamin L1///Benzoic acid, 2-amino-///1-Amino-2-carboxybenzene///Carboxyaniline///2-amino-Benzoic acid///Vitamin L///Kyselina anthranilova///Kyselina o-aminobenzoova///Benzoic acid, o-amino-///NCI-C01730///Anthranate///Caswell No. 033G///Anthranic acid///o-Anthranilate///o-amino-Benzoate///2-amino-Benzoate///6-AMINOBENZOIC ACID///amino benzoic acid///anthranilic acid gr///Kyselina anthranilova [Czech]///2-Aminophenylacetate///o-Aminobenzoate///o-amino-Benzoic acid///2-amino benzoic acid///Benzoic acid, amino-///Kyselina o-aminobenzoova [Czech]///NSC 144///H-2-Abz-OH///CCRIS 49///BRN 0471803///UNII-0YS975XI6W///AI3-02408///CHEBI:30754///HSDB 1321///RWZYAGGXGHYGMB-UHFFFAOYSA-N///EINECS 204-287-5///SBB007560///NCGC00091175-01///DSSTox_CID_94///Cupric anthranilate///NSC 3937///DSSTox_RID_75363",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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(118.94326782226562, 4453.33544921875), (119.94361114501953, 2389.262939453125), (119.96060180664062, 2467.36083984375), (120.04486846923828, 19883.76953125), (120.98123168945312, 16029.232421875), (121.02879333496094, 98468.96875), (121.06495666503906, 17111.490234375), (122.70121765136719, 2049.855712890625), (124.04011535644531, 2814.98388671875), (129.01863098144531, 23238.76171875), (135.26554870605469, 2021.2890625), (136.47201538085938, 2550.644775390625), (136.95393371582031, 12836.1298828125), (137.05998229980469, 3784.98388671875), (138.01850891113281, 2626.88427734375), (138.03497314453125, 4356.541015625), (138.04466247558594, 2984.91357421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RZOKQIPOABEQAM-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00451746135684,"RZOKQIPOABEQAM-UHFFFAOYSA-N",111356,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",{"$nulls":5},"CPD-9030",137.047678464,"6-Methylnicotinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",0,1,0,137860,"http://pubchem.ncbi.nlm.nih.gov/compound/137860","metacyc","6-Methylnicotinic acid///3222-47-7///6-Methylpyridine-3-carboxylic acid///6-methyl nicotinic acid///2-Methylpyridine-5-carboxylic acid///RZOKQIPOABEQAM-UHFFFAOYSA-N///2-Methyl-5-pyridinecarboxylic acid///2-Methyl-5-pyridine carboxylic acid///MFCD00006341///SBB006666///3-pyridinecarboxylic acid, 6-methyl-///6-Methylnicotinicacid///PubChem1218///6-methyl nicotinicacid///6-methylnicotinoic acid///ACMC-209hrw///6-methyl-nicotinic acid///AC1L3BJ1///KSC223I4N///SCHEMBL181465///284750_ALDRICH///AC1Q2P25///AC1Q2P26///Jsp005965///CTK1C3446///ZINC391224///5-CARBOXY-2-METHYLPYRIDINE///6-methyl-3-pyridinecarboxylic acid///ACT02455///STR05891///6- methylpyridine-3-carboxylic acid///ANW-27306///BBL001602///CM-204///FC0307///NSC527351///RW1137///STL110021///AKOS000265507///AB00723///AC-2544///CS20324///LS20541///MCULE-5464563726///NSC-527351///PS-3681///RP01107///AJ-21070///AK-29149///AM803692",null,111356,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",{"$nulls":5},"CPD-9030",137.047678464,"6-Methylnicotinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)","RZOKQIPOABEQAM-UHFFFAOYSA-N",0,1,0,137860,"http://pubchem.ncbi.nlm.nih.gov/compound/137860","metacyc","6-Methylnicotinic acid///3222-47-7///6-Methylpyridine-3-carboxylic acid///6-methyl nicotinic acid///2-Methylpyridine-5-carboxylic acid///RZOKQIPOABEQAM-UHFFFAOYSA-N///2-Methyl-5-pyridinecarboxylic acid///2-Methyl-5-pyridine carboxylic acid///MFCD00006341///SBB006666///3-pyridinecarboxylic acid, 6-methyl-///6-Methylnicotinicacid///PubChem1218///6-methyl nicotinicacid///6-methylnicotinoic acid///ACMC-209hrw///6-methyl-nicotinic acid///AC1L3BJ1///KSC223I4N///SCHEMBL181465///284750_ALDRICH///AC1Q2P25///AC1Q2P26///Jsp005965///CTK1C3446///ZINC391224///5-CARBOXY-2-METHYLPYRIDINE///6-methyl-3-pyridinecarboxylic acid///ACT02455///STR05891///6- methylpyridine-3-carboxylic acid///ANW-27306///BBL001602///CM-204///FC0307///NSC527351///RW1137///STL110021///AKOS000265507///AB00723///AC-2544///CS20324///LS20541///MCULE-5464563726///NSC-527351///PS-3681///RP01107///AJ-21070///AK-29149///AM803692",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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1516.180908203125), (53.003128051757812, 9598.677734375), (53.039474487304688, 2240.973876953125), (53.976451873779297, 1881.071533203125), (55.016387939453125, 3572.57421875), (55.018856048583984, 63210.640625), (55.055145263671875, 8711.93359375), (55.935337066650391, 2651.8740234375), (56.943119049072266, 14855.333984375), (56.965774536132812, 10761.20703125), (57.935314178466797, 1847.4515380859375), (57.943576812744141, 1940.44091796875), (65.039497375488281, 11606.58203125), (65.548896789550781, 2059.92626953125), (67.018722534179688, 12729.5107421875), (67.042526245117188, 10460.025390625), (68.026496887207031, 2462.60400390625), (68.050331115722656, 10379.5732421875), (68.998008728027344, 875378.6875), (70.066024780273438, 51441.6328125), (72.749717712402344, 1788.2308349609375), (72.93804931640625, 28324.357421875), (73.938491821289062, 2533.099365234375), (79.054969787597656, 4320.50732421875), (81.058174133300781, 3830.34765625), (81.070770263671875, 3054.75537109375), (82.066009521484375, 4966.12109375), (83.049911499023438, 7972.92919921875), (83.486091613769531, 1861.99072265625), (84.960464477539062, 155047.875), (88.93310546875, 2971.732666015625), (90.147232055664062, 2068.699951171875), (90.948310852050781, 42088.609375), (91.055160522460938, 7902.2021484375), (91.948844909667969, 4226.44970703125), (92.05029296875, 3560.5458984375), (93.034309387207031, 3428.474365234375), (93.045562744140625, 2742.8818359375), (93.070671081542969, 4529.490234375), (94.065879821777344, 14433.353515625), (95.037246704101562, 52224.92578125), (95.04986572265625, 14760.85546875), (96.021415710449219, 5068.79931640625), (96.081558227539062, 15884.931640625), (97.008415222167969, 3770.931884765625), (102.97077178955078, 37056.48046875), (108.95901489257812, 13740.6083984375), (110.060546875, 292608.40625), (111.0081787109375, 247725.0), (111.0445556640625, 257858.1875), (111.06435394287109, 10356.8994140625), (111.09248352050781, 8853.9619140625), (118.94326782226562, 4453.33544921875), (119.94361114501953, 2389.262939453125), (119.96060180664062, 2467.36083984375), (120.04486846923828, 19883.76953125), (120.98123168945312, 16029.232421875), (121.02879333496094, 98468.96875), (121.06495666503906, 17111.490234375), (122.70121765136719, 2049.855712890625), (124.04011535644531, 2814.98388671875), (129.01863098144531, 23238.76171875), (135.26554870605469, 2021.2890625), (136.47201538085938, 2550.644775390625), (136.95393371582031, 12836.1298828125), (137.05998229980469, 3784.98388671875), (138.01850891113281, 2626.88427734375), (138.03497314453125, 4356.541015625), (138.04466247558594, 2984.91357421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PLAZTCDQAHEYBI-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00539884148342,"PLAZTCDQAHEYBI-UHFFFAOYSA-N",94455,"CHEBI:33098","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33098","A mononitrotoluene that is toluene carrying a nitro substituent at position 2.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",null,"C19597","http://www.genome.jp/dbget-bin/www_bget?C19597",null,null,"2-NITROTOLUENE",137.047678464,"2-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",0,1,0,6944,"http://pubchem.ncbi.nlm.nih.gov/compound/6944","chebi///wikidata///metacyc","2-Nitrotoluene///1-Methyl-2-nitrobenzene///O-NITROTOLUENE///88-72-2///o-Nitrotoluol///o-Methylnitrobenzene///Benzene, 1-methyl-2-nitro-///Toluene, o-nitro-///2-Methyl-1-nitrobenzene///2-Nitrotoluol///2-Methylnitrobenzene///Mononitrotoluene///1-methyl-2-nitro-benzene///Nitrotoluene, o-///NITROTOLUENE///Nitrotoluene, o-isomer///alpha-Methylnitrobenzene///NSC 9577///ONT///MLS001055384///CCRIS 1224///CHEBI:33098///HSDB 2189///PLAZTCDQAHEYBI-UHFFFAOYSA-N///EINECS 201-853-3///o-NT///SMR000677946///AI3-16311///DSSTox_CID_5791///DSSTox_RID_77923///DSSTox_GSID_25791///CAS-88-72-2///1321-12-6///57158-05-1///2-nitro toluene///Methylnitrobenzene///o-nitrophenylmethane///o-methyl nitrobenzene///2-methyl-nitrobenzene///o-NITRO TOLUENE///o-Nitrotoluene, liquid///ACMC-1BKHO///TOLUENE,2-NITRO///AC1L1NND///AC1Q5AUO///UNII-6Q9N88YIAY///cid_6944///WLN: WNR B1///6Q9N88YIAY///SCHEMBL26788",null,94455,"CHEBI:33098","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33098","A mononitrotoluene that is toluene carrying a nitro substituent at position 2.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",null,"C19597","http://www.genome.jp/dbget-bin/www_bget?C19597",null,null,"2-NITROTOLUENE",137.047678464,"2-Nitrotoluene","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N",0,1,0,6944,"http://pubchem.ncbi.nlm.nih.gov/compound/6944","chebi///wikidata///metacyc","2-Nitrotoluene///1-Methyl-2-nitrobenzene///O-NITROTOLUENE///88-72-2///o-Nitrotoluol///o-Methylnitrobenzene///Benzene, 1-methyl-2-nitro-///Toluene, o-nitro-///2-Methyl-1-nitrobenzene///2-Nitrotoluol///2-Methylnitrobenzene///Mononitrotoluene///1-methyl-2-nitro-benzene///Nitrotoluene, o-///NITROTOLUENE///Nitrotoluene, o-isomer///alpha-Methylnitrobenzene///NSC 9577///ONT///MLS001055384///CCRIS 1224///CHEBI:33098///HSDB 2189///PLAZTCDQAHEYBI-UHFFFAOYSA-N///EINECS 201-853-3///o-NT///SMR000677946///AI3-16311///DSSTox_CID_5791///DSSTox_RID_77923///DSSTox_GSID_25791///CAS-88-72-2///1321-12-6///57158-05-1///2-nitro toluene///Methylnitrobenzene///o-nitrophenylmethane///o-methyl nitrobenzene///2-methyl-nitrobenzene///o-NITRO TOLUENE///o-Nitrotoluene, liquid///ACMC-1BKHO///TOLUENE,2-NITRO///AC1L1NND///AC1Q5AUO///UNII-6Q9N88YIAY///cid_6944///WLN: WNR B1///6Q9N88YIAY///SCHEMBL26788",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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1516.180908203125), (53.003128051757812, 9598.677734375), (53.039474487304688, 2240.973876953125), (53.976451873779297, 1881.071533203125), (55.016387939453125, 3572.57421875), (55.018856048583984, 63210.640625), (55.055145263671875, 8711.93359375), (55.935337066650391, 2651.8740234375), (56.943119049072266, 14855.333984375), (56.965774536132812, 10761.20703125), (57.935314178466797, 1847.4515380859375), (57.943576812744141, 1940.44091796875), (65.039497375488281, 11606.58203125), (65.548896789550781, 2059.92626953125), (67.018722534179688, 12729.5107421875), (67.042526245117188, 10460.025390625), (68.026496887207031, 2462.60400390625), (68.050331115722656, 10379.5732421875), (68.998008728027344, 875378.6875), (70.066024780273438, 51441.6328125), (72.749717712402344, 1788.2308349609375), (72.93804931640625, 28324.357421875), (73.938491821289062, 2533.099365234375), (79.054969787597656, 4320.50732421875), (81.058174133300781, 3830.34765625), (81.070770263671875, 3054.75537109375), (82.066009521484375, 4966.12109375), (83.049911499023438, 7972.92919921875), (83.486091613769531, 1861.99072265625), (84.960464477539062, 155047.875), (88.93310546875, 2971.732666015625), (90.147232055664062, 2068.699951171875), (90.948310852050781, 42088.609375), (91.055160522460938, 7902.2021484375), (91.948844909667969, 4226.44970703125), (92.05029296875, 3560.5458984375), (93.034309387207031, 3428.474365234375), (93.045562744140625, 2742.8818359375), (93.070671081542969, 4529.490234375), (94.065879821777344, 14433.353515625), (95.037246704101562, 52224.92578125), (95.04986572265625, 14760.85546875), (96.021415710449219, 5068.79931640625), (96.081558227539062, 15884.931640625), (97.008415222167969, 3770.931884765625), (102.97077178955078, 37056.48046875), (108.95901489257812, 13740.6083984375), (110.060546875, 292608.40625), (111.0081787109375, 247725.0), (111.0445556640625, 257858.1875), (111.06435394287109, 10356.8994140625), (111.09248352050781, 8853.9619140625), (118.94326782226562, 4453.33544921875), (119.94361114501953, 2389.262939453125), (119.96060180664062, 2467.36083984375), (120.04486846923828, 19883.76953125), (120.98123168945312, 16029.232421875), (121.02879333496094, 98468.96875), (121.06495666503906, 17111.490234375), (122.70121765136719, 2049.855712890625), (124.04011535644531, 2814.98388671875), (129.01863098144531, 23238.76171875), (135.26554870605469, 2021.2890625), (136.47201538085938, 2550.644775390625), (136.95393371582031, 12836.1298828125), (137.05998229980469, 3784.98388671875), (138.01850891113281, 2626.88427734375), (138.03497314453125, 4356.541015625), (138.04466247558594, 2984.91357421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XFDUHJPVQKIXHO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0082975954178,"XFDUHJPVQKIXHO-UHFFFAOYSA-N",140109,"CHEBI:42682///CHEBI:30761","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42682///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30761","An aminobenzoic acid carrying an amino group at position 3.","C7H7NO2","HMDB01891","http://www.hmdb.ca/metabolites/HMDB01891",null,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14885",137.047678464,"3-AMINOBENZOIC ACID","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",0,1,0,7419,"http://pubchem.ncbi.nlm.nih.gov/compound/7419","chebi///wikidata///metacyc///hmdb","3-AMINOBENZOIC ACID///99-05-8///m-Aminobenzoic acid///m-Carboxyaniline///3-Carboxyaniline///Benzoic acid, 3-amino-///Benzoic acid, m-amino-///Aniline-3-carboxylic acid///MABA///M-Amonibenzoate///m-Aminobenzoesaeure///3-AminobenzoicAcid///3-Aminobenzoesaeure///M-Amonibenzoic acid///meta-aminobenzoic acid///Aniline-3-carboxylate///3-Amino-Benzoic Acid///UNII-G2X3B3O37U///CHEMBL307782///CHEBI:42682///XFDUHJPVQKIXHO-UHFFFAOYSA-N///EINECS 202-724-4///MFCD00007795///NSC 15012///SBB028148///BRN 0471603///AI3-04707///GAB///SMR000059135///m-amino benzoic acid///3-amino benzoic acid///3-anilinecarboxylic acid///AC1L1OPY///WLN: ZR CVQ///Oprea1_172994///SCHEMBL27648///KSC201Q0P///MLS000069458///MLS001076476///127671_ALDRICH///AC1Q51F5///G2X3B3O37U///06920_FLUKA///HMDB01891///HMS2236H06///HMS3369J18///ZINC388179///ACMC-209794///NSC15012///STR00672",null,140109,"CHEBI:42682///CHEBI:30761","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42682///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30761","An aminobenzoic acid carrying an amino group at position 3.","C7H7NO2","HMDB01891","http://www.hmdb.ca/metabolites/HMDB01891",null,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14885",137.047678464,"3-AMINOBENZOIC ACID","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)","XFDUHJPVQKIXHO-UHFFFAOYSA-N",0,1,0,7419,"http://pubchem.ncbi.nlm.nih.gov/compound/7419","chebi///wikidata///metacyc///hmdb","3-AMINOBENZOIC ACID///99-05-8///m-Aminobenzoic acid///m-Carboxyaniline///3-Carboxyaniline///Benzoic acid, 3-amino-///Benzoic acid, m-amino-///Aniline-3-carboxylic acid///MABA///M-Amonibenzoate///m-Aminobenzoesaeure///3-AminobenzoicAcid///3-Aminobenzoesaeure///M-Amonibenzoic acid///meta-aminobenzoic acid///Aniline-3-carboxylate///3-Amino-Benzoic Acid///UNII-G2X3B3O37U///CHEMBL307782///CHEBI:42682///XFDUHJPVQKIXHO-UHFFFAOYSA-N///EINECS 202-724-4///MFCD00007795///NSC 15012///SBB028148///BRN 0471603///AI3-04707///GAB///SMR000059135///m-amino benzoic acid///3-amino benzoic acid///3-anilinecarboxylic acid///AC1L1OPY///WLN: ZR CVQ///Oprea1_172994///SCHEMBL27648///KSC201Q0P///MLS000069458///MLS001076476///127671_ALDRICH///AC1Q51F5///G2X3B3O37U///06920_FLUKA///HMDB01891///HMS2236H06///HMS3369J18///ZINC388179///ACMC-209794///NSC15012///STR00672",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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0.00054857990946]",0.00436318868192,"PWXJULSLLONQHY-UHFFFAOYSA-N",97441,"CHEBI:52496","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52496",null,"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Phenylcarbamic acid","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",0,1,0,10392,"http://pubchem.ncbi.nlm.nih.gov/compound/10392","chebi","Phenylcarbamic acid///Carbanilic acid///Carbanilsaeure///Phenylcarbamidsaeure///n-carboxyaniline///N-Phenylformohydroxamic acid///N-Hydroxy-N-phenylformamide///CCRIS 5135///Formamide, N-hydroxy-N-phenyl-///501-82-6///FORMOHYDROXAMIC ACID, N-PHENYL-///BRN 2081248///phenyl-carbamic acid///Carbamic acid, phenyl-///Carbamic acid,N-phenyl-///AC1L1V3N///AC1Q5WW9///SCHEMBL7634///N-PHENYLCARBAMIC ACID///UNII-M19U56546G///CHEBI:52496///CTK4J2222///PWXJULSLLONQHY-UHFFFAOYSA-N///AR-1K6583///M19U56546G///LS-69721///OR256673///OR274355///0-15-00-00008 (Beilstein Handbook Reference)",null,97441,"CHEBI:52496","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52496",null,"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"Phenylcarbamic acid","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)","PWXJULSLLONQHY-UHFFFAOYSA-N",0,1,0,10392,"http://pubchem.ncbi.nlm.nih.gov/compound/10392","chebi","Phenylcarbamic acid///Carbanilic acid///Carbanilsaeure///Phenylcarbamidsaeure///n-carboxyaniline///N-Phenylformohydroxamic acid///N-Hydroxy-N-phenylformamide///CCRIS 5135///Formamide, N-hydroxy-N-phenyl-///501-82-6///FORMOHYDROXAMIC ACID, N-PHENYL-///BRN 2081248///phenyl-carbamic acid///Carbamic acid, phenyl-///Carbamic acid,N-phenyl-///AC1L1V3N///AC1Q5WW9///SCHEMBL7634///N-PHENYLCARBAMIC ACID///UNII-M19U56546G///CHEBI:52496///CTK4J2222///PWXJULSLLONQHY-UHFFFAOYSA-N///AR-1K6583///M19U56546G///LS-69721///OR256673///OR274355///0-15-00-00008 (Beilstein Handbook Reference)",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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(118.94326782226562, 4453.33544921875), (119.94361114501953, 2389.262939453125), (119.96060180664062, 2467.36083984375), (120.04486846923828, 19883.76953125), (120.98123168945312, 16029.232421875), (121.02879333496094, 98468.96875), (121.06495666503906, 17111.490234375), (122.70121765136719, 2049.855712890625), (124.04011535644531, 2814.98388671875), (129.01863098144531, 23238.76171875), (135.26554870605469, 2021.2890625), (136.47201538085938, 2550.644775390625), (136.95393371582031, 12836.1298828125), (137.05998229980469, 3784.98388671875), (138.01850891113281, 2626.88427734375), (138.03497314453125, 4356.541015625), (138.04466247558594, 2984.91357421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BPSNETAIJADFTO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00463140770342,"BPSNETAIJADFTO-UHFFFAOYSA-N",11062,{"$nulls":3},"C7H7NO2","HMDB60722","http://www.hmdb.ca/metabolites/HMDB60722",null,"InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"2-(pyridin-2-yl)acetic acid","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",0,1,0,85318,"http://pubchem.ncbi.nlm.nih.gov/compound/85318","hmdb","2-(pyridin-2-yl)acetic acid///13115-43-0///2-Pyridineacetic acid///2-PYRIDYLACETIC ACID///BPSNETAIJADFTO-UHFFFAOYSA-N///2-pyridyl-acetic acid///pyridine-2-acetic acid///pyridin-2-ylacetic acid///(2-pyridyl)-acetic acid///pyridin-2-yl-acetic acid///2-Pyridinylacetic acid #///2-PYRIDYLACETICACID///pyridine-2-yl-acetic acid///(pyridin-2-yl)acetic acid///2-pyridin-2-ylacetic acid///AC1Q5VK9///2-(2-pyridinyl)acetic acid///SCHEMBL21298///AC1Q752C///2-(pyridin-2-yl)-acetic acid///CHEMBL1801660///UNII-13Z7401TV3///ZINC156530///AC1L3989///ANW-52566///AR-1E5287///AKOS000200429///13Z7401TV3///MCULE-6540788884///QC-1763///RP01106///TRA0035732///AJ-13833///AK-89545///BC653678///HE030327///HE274649///SC-20933///AB0039873///DB-050624///KB-175297///TX-016523///AM20050758///ST24027662///Y7391///A23992///W-205336///F1967-3208///2-(2-Pyridyl)acetic acid;Pyridine-2-acetic acid;2-Pyridylacetic acid",null,11062,{"$nulls":3},"C7H7NO2","HMDB60722","http://www.hmdb.ca/metabolites/HMDB60722",null,"InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"2-(pyridin-2-yl)acetic acid","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)","BPSNETAIJADFTO-UHFFFAOYSA-N",0,1,0,85318,"http://pubchem.ncbi.nlm.nih.gov/compound/85318","hmdb","2-(pyridin-2-yl)acetic acid///13115-43-0///2-Pyridineacetic acid///2-PYRIDYLACETIC ACID///BPSNETAIJADFTO-UHFFFAOYSA-N///2-pyridyl-acetic acid///pyridine-2-acetic acid///pyridin-2-ylacetic acid///(2-pyridyl)-acetic acid///pyridin-2-yl-acetic acid///2-Pyridinylacetic acid #///2-PYRIDYLACETICACID///pyridine-2-yl-acetic acid///(pyridin-2-yl)acetic acid///2-pyridin-2-ylacetic acid///AC1Q5VK9///2-(2-pyridinyl)acetic acid///SCHEMBL21298///AC1Q752C///2-(pyridin-2-yl)-acetic acid///CHEMBL1801660///UNII-13Z7401TV3///ZINC156530///AC1L3989///ANW-52566///AR-1E5287///AKOS000200429///13Z7401TV3///MCULE-6540788884///QC-1763///RP01106///TRA0035732///AJ-13833///AK-89545///BC653678///HE030327///HE274649///SC-20933///AB0039873///DB-050624///KB-175297///TX-016523///AM20050758///ST24027662///Y7391///A23992///W-205336///F1967-3208///2-(2-Pyridyl)acetic acid;Pyridine-2-acetic acid;2-Pyridylacetic acid",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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1859881///AI3-10566///2-((hydroxyimino)methyl)phenol///ORIHZIZPTZTNCU-UHFFFAOYSA-N///ORIHZIZPTZTNCU-VMPITWQZSA-N///AC1NSDY3///84172_ALDRICH///SCHEMBL133728///SCHEMBL135614///ARONIS013932///SCHEMBL2596948///84172_FLUKA///(1Z)-2-hydroxybenzaldehyde oxime///MFCD00002120///SBB080181///2-[(1E)-(hydroxyimino)methyl]phenol///AKOS000119903///ZINC100199383///LS-144131///ST45050637///X6796///C-4384///1-08-00-00520 (Beilstein Handbook Reference)///T5666487///(6E)-6-[(hydroxyamino)methylidene]cyclohexa-2,4-dien-1-one",null,34429,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",{"$nulls":5},"SALICYLALDOXIME",137.047678464,"Salicylaldoxime","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H","GFCNBJDXQMZOOC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+","GFCNBJDXQMZOOC-AATRIKPKSA-N",0,1,0,5359280,"http://pubchem.ncbi.nlm.nih.gov/compound/5359280","wikidata///metacyc","Salicylaldoxime///Saldox///Salicylaldehydoxime///o-Hydroxybenzaldoxime///2-Hydroxybenzaldoxime///2-Hydroxybenzaldehyde oxime///Benzaldehyde, 2-hydroxy-, oxime///o-Hydroxybenzaldehyde oxime///Salicylaldehyde oxime///(2-Hydroxyphenylmethylene)azanol///NSC 5057///UNII-2QTV2A0T5Q///2QTV2A0T5Q///SALICYLALDEHYDE, OXIME///2-[(hydroxyimino)methyl]phenol///94-67-7///EINECS 202-353-8///BRN 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the class of benzaldehydes that is salicylaldehyde in which the hydrogen para- to the hydroxy group is substituted by an amino group.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"5-Aminosalicylaldehyde","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",0,1,0,9543212,"http://pubchem.ncbi.nlm.nih.gov/compound/9543212","chebi","5-Aminosalicylaldehyde///5-Amino-2-hydroxybenzaldehyde///Benzaldehyde, 5-amino-2-hydroxy-///5-AMINO SALICYLALDEHYDE///58186-71-3///2-Hydroxy-5-aminobenzaldehyde///SCHEMBL6380412///CHEBI:20550///CTK1F0323///BHLZAJPXLXRFAO-UHFFFAOYSA-N///SBB065213///ZINC38788649///AKOS006342430///MB01352///OR288998///BB 0262665///I01-7307",null,9002,"CHEBI:20550","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:20550","A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen para- to the hydroxy group is substituted by an amino group.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"5-Aminosalicylaldehyde","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",0,1,0,9543212,"http://pubchem.ncbi.nlm.nih.gov/compound/9543212","chebi","5-Aminosalicylaldehyde///5-Amino-2-hydroxybenzaldehyde///Benzaldehyde, 5-amino-2-hydroxy-///5-AMINO SALICYLALDEHYDE///58186-71-3///2-Hydroxy-5-aminobenzaldehyde///SCHEMBL6380412///CHEBI:20550///CTK1F0323///BHLZAJPXLXRFAO-UHFFFAOYSA-N///SBB065213///ZINC38788649///AKOS006342430///MB01352///OR288998///BB 0262665///I01-7307",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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5-methyl-///ANW-30092///MFCD01704358///AKOS012258416///AB09798///CG-0700///CM-1305///CS10458///MCULE-3552865301///RP01111///AC-14309///AJ-34942///AK-27814///BC207540///BR-27814///HE030322///KB-43823///SC-28824///SY013189///AB0003725///DB-013296///LS-109683///ST2412107///TR-017071///4CH-006680///AM20070237///FT-0647493///W6322///2-Pyridinecarboxylic acid, 5-methyl- (9CI)///M67425///S-3995///5-22-02-00333 (Beilstein Handbook Reference)///I02-0937",null,45313,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",{"$nulls":5},"CPD-9149",137.047678464,"5-Methylpicolinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",0,1,0,199575,"http://pubchem.ncbi.nlm.nih.gov/compound/199575","metacyc","5-Methylpicolinic acid///5-Methylpyridine-2-carboxylic acid///4434-13-3///5-Methyl-2-pyridinecarboxylic acid///Picolinic acid, 5-methyl-///5-Methylpyridine-2-carboxylicacid///SBB052876///2-Pyridinecarboxylic acid, 5-methyl-///BRN 0112043///5-methylpicolic acid///PubChem22648///ACMC-1AO0V///AC1L57NP///5-METHYLPICOLINICACID///SCHEMBL82620///CTK1D5971///HWMYXZFRJDEBKC-UHFFFAOYSA-N///ACT03808///ZINC2383150///5-methyl-pyridine-2-carboxylic acid///2-Pyridinecarboxylicacid, 5-methyl-///ANW-30092///MFCD01704358///AKOS012258416///AB09798///CG-0700///CM-1305///CS10458///MCULE-3552865301///RP01111///AC-14309///AJ-34942///AK-27814///BC207540///BR-27814///HE030322///KB-43823///SC-28824///SY013189///AB0003725///DB-013296///LS-109683///ST2412107///TR-017071///4CH-006680///AM20070237///FT-0647493///W6322///2-Pyridinecarboxylic acid, 5-methyl- (9CI)///M67425///S-3995///5-22-02-00333 (Beilstein Handbook Reference)///I02-0937",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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(118.94326782226562, 4453.33544921875), (119.94361114501953, 2389.262939453125), (119.96060180664062, 2467.36083984375), (120.04486846923828, 19883.76953125), (120.98123168945312, 16029.232421875), (121.02879333496094, 98468.96875), (121.06495666503906, 17111.490234375), (122.70121765136719, 2049.855712890625), (124.04011535644531, 2814.98388671875), (129.01863098144531, 23238.76171875), (135.26554870605469, 2021.2890625), (136.47201538085938, 2550.644775390625), (136.95393371582031, 12836.1298828125), (137.05998229980469, 3784.98388671875), (138.01850891113281, 2626.88427734375), (138.03497314453125, 4356.541015625), (138.04466247558594, 2984.91357421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QXSAKPUBHTZHKW-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 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amide///AC1L22HG///UNII-9OU5YD093J///Oprea1_692786///SCHEMBL162830///270253_ALDRICH///9OU5YD093J///SCHEMBL10792133///CTK2F7050///ZINC157088///EINECS 210-602-7///4-HYDROXY-BENZOIC ACID,AMIDE///ANW-34012///BDBM50106201///MFCD00007997///NSC524134///AKOS000121433///MCULE-2259075244///NSC 524134///NSC-524134///AJ-14878///AK-64212///AK151255///AN-46664///BC219028///KB-86414///OR000776///OR269360///ZB006549///AB1004383///AI3-15540///DB-054032",null,104153,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",{"$nulls":5},"CPD-17684",137.047678464,"4-Hydroxybenzamide","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)","QXSAKPUBHTZHKW-UHFFFAOYSA-N",0,1,0,65052,"http://pubchem.ncbi.nlm.nih.gov/compound/65052","metacyc","4-Hydroxybenzamide///619-57-8///p-Hydroxybenzamide///Benzamide, 4-hydroxy-///4-Hydroxy-benzamide///CHEMBL123617///QXSAKPUBHTZHKW-UHFFFAOYSA-N///4-hydroxy benzamide///SBB058350///4-Hydroxybenzamide (p-Hydroxybenzamide)///41911-58-4///1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-HYDROXYPHENYL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE///4-oxidanylbenzamide///ZINC00157088///ACMC-1APVC///para-hydroxybenzoic amide///p-Hydroxyphenyl acetamide///AC1Q4ZDX///para-hydroxy benzoic amide///AC1L22HG///UNII-9OU5YD093J///Oprea1_692786///SCHEMBL162830///270253_ALDRICH///9OU5YD093J///SCHEMBL10792133///CTK2F7050///ZINC157088///EINECS 210-602-7///4-HYDROXY-BENZOIC ACID,AMIDE///ANW-34012///BDBM50106201///MFCD00007997///NSC524134///AKOS000121433///MCULE-2259075244///NSC 524134///NSC-524134///AJ-14878///AK-64212///AK151255///AN-46664///BC219028///KB-86414///OR000776///OR269360///ZB006549///AB1004383///AI3-15540///DB-054032",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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[138,3.4193293,5699332,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.248153686523438, 4847.63525390625), (54.897914886474609, 5723.50146484375), (55.384963989257812, 4661.400390625), (56.965793609619141, 373240.0), (60.98699951171875, 5679.44287109375), (65.039680480957031, 6729.11865234375), (66.047004699707031, 6400.625), (67.042579650878906, 15725.142578125), (69.690277099609375, 6030.38623046875), (70.065971374511719, 37032.87109375), (72.938255310058594, 7481.44873046875), (79.055107116699219, 7800.5576171875), (80.050239562988281, 9156.94921875), (81.683586120605469, 5638.41845703125), (82.065986633300781, 11283.01171875), (82.4267578125, 6426.6376953125), (93.070137023925781, 8680.0869140625), (94.04193115234375, 14204.5400390625), (95.037261962890625, 106059.625), (95.049713134765625, 8948.552734375), (97.992233276367188, 13216.8701171875), (110.06056213378906, 2140129.5), (111.04461669921875, 310552.15625), (111.06388092041016, 63955.484375), (113.96450805664062, 7454.93017578125), (115.52095794677734, 8383.689453125), (120.04470825195312, 42914.9921875), (121.02864074707031, 44551.01953125), (121.06510925292969, 10956.7705078125), (122.03688049316406, 71784.4453125), (123.04024505615234, 8250.6171875), (129.448974609375, 6781.54150390625), (137.05999755859375, 385615.375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BHLZAJPXLXRFAO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0630764470053,"BHLZAJPXLXRFAO-UHFFFAOYSA-N",9002,"CHEBI:20550","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:20550","A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen para- to the hydroxy group is substituted by an amino group.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"5-Aminosalicylaldehyde","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",0,1,0,9543212,"http://pubchem.ncbi.nlm.nih.gov/compound/9543212","chebi","5-Aminosalicylaldehyde///5-Amino-2-hydroxybenzaldehyde///Benzaldehyde, 5-amino-2-hydroxy-///5-AMINO SALICYLALDEHYDE///58186-71-3///2-Hydroxy-5-aminobenzaldehyde///SCHEMBL6380412///CHEBI:20550///CTK1F0323///BHLZAJPXLXRFAO-UHFFFAOYSA-N///SBB065213///ZINC38788649///AKOS006342430///MB01352///OR288998///BB 0262665///I01-7307",null,9002,"CHEBI:20550","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:20550","A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen para- to the hydroxy group is substituted by an amino group.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",{"$nulls":6},137.047678464,"5-Aminosalicylaldehyde","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2","BHLZAJPXLXRFAO-UHFFFAOYSA-N",0,1,0,9543212,"http://pubchem.ncbi.nlm.nih.gov/compound/9543212","chebi","5-Aminosalicylaldehyde///5-Amino-2-hydroxybenzaldehyde///Benzaldehyde, 5-amino-2-hydroxy-///5-AMINO SALICYLALDEHYDE///58186-71-3///2-Hydroxy-5-aminobenzaldehyde///SCHEMBL6380412///CHEBI:20550///CTK1F0323///BHLZAJPXLXRFAO-UHFFFAOYSA-N///SBB065213///ZINC38788649///AKOS006342430///MB01352///OR288998///BB 0262665///I01-7307",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,3.6261224,5234476,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.965835571289062, 658617.75), (60.043609619140625, 2795.083251953125), (65.039649963378906, 4361.38623046875), (67.042617797851562, 12404.744140625), (67.400299072265625, 3012.46240234375), (72.937889099121094, 5428.3994140625), (74.976295471191406, 3525.501708984375), (78.034927368164062, 3609.140869140625), (80.050483703613281, 3807.104736328125), (82.065872192382812, 6892.392578125), (83.523658752441406, 4190.48876953125), (83.819549560546875, 3460.582275390625), (93.070549011230469, 4831.22314453125), (94.066032409667969, 3868.26513671875), (95.037361145019531, 67760.0234375), (95.0496826171875, 3551.54248046875), (97.991874694824219, 40214.0703125), (110.06067657470703, 1261046.375), (111.04466247558594, 155635.203125), (111.05702972412109, 3315.366455078125), (111.06388092041016, 30551.76953125), (116.00267791748047, 18282.748046875), (120.04498291015625, 22301.40234375), (121.02903747558594, 33335.56640625), (128.95114135742188, 5436.93603515625), (137.05996704101562, 20913.392578125), (137.07015991210938, 3462.264892578125), (137.09616088867188, 18503.50390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HWMYXZFRJDEBKC-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00319643971024,"HWMYXZFRJDEBKC-UHFFFAOYSA-N",45313,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",{"$nulls":5},"CPD-9149",137.047678464,"5-Methylpicolinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",0,1,0,199575,"http://pubchem.ncbi.nlm.nih.gov/compound/199575","metacyc","5-Methylpicolinic acid///5-Methylpyridine-2-carboxylic acid///4434-13-3///5-Methyl-2-pyridinecarboxylic acid///Picolinic acid, 5-methyl-///5-Methylpyridine-2-carboxylicacid///SBB052876///2-Pyridinecarboxylic acid, 5-methyl-///BRN 0112043///5-methylpicolic acid///PubChem22648///ACMC-1AO0V///AC1L57NP///5-METHYLPICOLINICACID///SCHEMBL82620///CTK1D5971///HWMYXZFRJDEBKC-UHFFFAOYSA-N///ACT03808///ZINC2383150///5-methyl-pyridine-2-carboxylic acid///2-Pyridinecarboxylicacid, 5-methyl-///ANW-30092///MFCD01704358///AKOS012258416///AB09798///CG-0700///CM-1305///CS10458///MCULE-3552865301///RP01111///AC-14309///AJ-34942///AK-27814///BC207540///BR-27814///HE030322///KB-43823///SC-28824///SY013189///AB0003725///DB-013296///LS-109683///ST2412107///TR-017071///4CH-006680///AM20070237///FT-0647493///W6322///2-Pyridinecarboxylic acid, 5-methyl- (9CI)///M67425///S-3995///5-22-02-00333 (Beilstein Handbook Reference)///I02-0937",null,45313,{"$nulls":3},"C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",{"$nulls":5},"CPD-9149",137.047678464,"5-Methylpicolinic acid","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)","HWMYXZFRJDEBKC-UHFFFAOYSA-N",0,1,0,199575,"http://pubchem.ncbi.nlm.nih.gov/compound/199575","metacyc","5-Methylpicolinic acid///5-Methylpyridine-2-carboxylic acid///4434-13-3///5-Methyl-2-pyridinecarboxylic acid///Picolinic acid, 5-methyl-///5-Methylpyridine-2-carboxylicacid///SBB052876///2-Pyridinecarboxylic acid, 5-methyl-///BRN 0112043///5-methylpicolic acid///PubChem22648///ACMC-1AO0V///AC1L57NP///5-METHYLPICOLINICACID///SCHEMBL82620///CTK1D5971///HWMYXZFRJDEBKC-UHFFFAOYSA-N///ACT03808///ZINC2383150///5-methyl-pyridine-2-carboxylic acid///2-Pyridinecarboxylicacid, 5-methyl-///ANW-30092///MFCD01704358///AKOS012258416///AB09798///CG-0700///CM-1305///CS10458///MCULE-3552865301///RP01111///AC-14309///AJ-34942///AK-27814///BC207540///BR-27814///HE030322///KB-43823///SC-28824///SY013189///AB0003725///DB-013296///LS-109683///ST2412107///TR-017071///4CH-006680///AM20070237///FT-0647493///W6322///2-Pyridinecarboxylic acid, 5-methyl- (9CI)///M67425///S-3995///5-22-02-00333 (Beilstein Handbook Reference)///I02-0937",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
[138,2.591754,13694340,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.965862274169922, 423097.625), (61.254226684570312, 17700.400390625), (61.462020874023438, 13135.318359375), (61.464633941650391, 6019.64990234375), (66.2330322265625, 5365.5615234375), (67.448074340820312, 5542.05224609375), (68.05035400390625, 7516.38330078125), (74.097663879394531, 6298.04638671875), (78.034805297851562, 13692.8251953125), (79.042709350585938, 33639.70703125), (80.050697326660156, 6102.3251953125), (89.109428405761719, 5734.546875), (92.050369262695312, 11807.5322265625), (94.065788269042969, 10952.7939453125), (95.037544250488281, 11008.8056640625), (96.045188903808594, 268553.6875), (97.048477172851562, 6673.52685546875), (97.992218017578125, 13955.2578125), (108.04509735107422, 98239.8984375), (110.06079864501953, 231743.28125), (111.03267669677734, 9768.513671875), (111.04489135742188, 92350.890625), (120.04500579833984, 234985.734375), (121.02922821044922, 34043.4296875), (121.06533813476562, 14360.72265625), (124.03984069824219, 98182.859375), (132.51565551757812, 6318.91455078125), (137.06123352050781, 5990.5595703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZPTVNYMJQHSSEA-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.023453931428,"ZPTVNYMJQHSSEA-UHFFFAOYSA-N",155910,"CHEBI:35227","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35227","A mononitrotoluene that consists of toluene bearing a nitro substituent at the 4-position.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",null,"C14394","http://www.genome.jp/dbget-bin/www_bget?C14394",null,null,"CPD-701",137.047678464,"4-NITROTOLUENE","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",0,1,0,7473,"http://pubchem.ncbi.nlm.nih.gov/compound/7473","chebi///wikidata///metacyc","4-NITROTOLUENE///1-Methyl-4-nitrobenzene///p-Nitrotoluene///99-99-0///4-Methylnitrobenzene///4-Nitrotoluol///Benzene, 1-methyl-4-nitro-///Toluene, p-nitro-///p-Methylnitrobenzene///para-Nitrotoluol///Nitrotoluene, p-///Nitrotoluene, p-isomer///NCI-C60537///Nitrotoluenos [Spanish]///NSC 9579///1-methyl-4-nitro-benzene///CCRIS 2313///CHEMBL155320///CHEBI:35227///HSDB 1158///ZPTVNYMJQHSSEA-UHFFFAOYSA-N///NCI 9579///EINECS 202-808-0///AI3-15394///DSSTox_CID_3792///DSSTox_RID_77192///DSSTox_GSID_23792///CAS-99-99-0///Nitrotoluenos///para-nitrotoluene///p-nitrophenylmethane///ACMC-209sep///AC1L1OUA///AC1Q5ASD///UNII-E88IMG14EX///WLN: WNR D1///E88IMG14EX///SCHEMBL73252///N27322_ALDRICH///MLS001055386///BIDD:ER0243///LS-5///SCHEMBL7147554///p-Nitrotoluene, liquid or solid///SCHEMBL14468668///CTK3J2825///NSC9579///2-METHYL-5-NITRO BENZENE///HMS3039N17///LABOTEST-BB LTBB002342",null,155910,"CHEBI:35227","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35227","A mononitrotoluene that consists of toluene bearing a nitro substituent at the 4-position.","C7H7NO2",{"$nulls":3},"InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",null,"C14394","http://www.genome.jp/dbget-bin/www_bget?C14394",null,null,"CPD-701",137.047678464,"4-NITROTOLUENE","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N",0,1,0,7473,"http://pubchem.ncbi.nlm.nih.gov/compound/7473","chebi///wikidata///metacyc","4-NITROTOLUENE///1-Methyl-4-nitrobenzene///p-Nitrotoluene///99-99-0///4-Methylnitrobenzene///4-Nitrotoluol///Benzene, 1-methyl-4-nitro-///Toluene, p-nitro-///p-Methylnitrobenzene///para-Nitrotoluol///Nitrotoluene, p-///Nitrotoluene, p-isomer///NCI-C60537///Nitrotoluenos [Spanish]///NSC 9579///1-methyl-4-nitro-benzene///CCRIS 2313///CHEMBL155320///CHEBI:35227///HSDB 1158///ZPTVNYMJQHSSEA-UHFFFAOYSA-N///NCI 9579///EINECS 202-808-0///AI3-15394///DSSTox_CID_3792///DSSTox_RID_77192///DSSTox_GSID_23792///CAS-99-99-0///Nitrotoluenos///para-nitrotoluene///p-nitrophenylmethane///ACMC-209sep///AC1L1OUA///AC1Q5ASD///UNII-E88IMG14EX///WLN: WNR D1///E88IMG14EX///SCHEMBL73252///N27322_ALDRICH///MLS001055386///BIDD:ER0243///LS-5///SCHEMBL7147554///p-Nitrotoluene, liquid or solid///SCHEMBL14468668///CTK3J2825///NSC9579///2-METHYL-5-NITRO BENZENE///HMS3039N17///LABOTEST-BB LTBB002342",null,704,"ND","GenotypeAN2",44235324.1167,15195633.5368,2.91105494282,0.0226265032705,"138.0551@2.69",0.0979010690169,2.69]
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(129.959228515625, 30470.53125), (130.966796875, 500761.875), (131.97454833984375, 1790396.875), (131.98460388183594, 59573.63671875), (132.94587707519531, 31463.7890625), (136.95394897460938, 60215.95703125), (139.9879150390625, 65295.078125), (141.95892333984375, 1437434.875), (141.98335266113281, 170030.234375), (147.96856689453125, 49547.8984375), (148.97723388671875, 721110.4375), (150.95684814453125, 181008.546875), (154.99066162109375, 182146.5), (155.97416687011719, 33654.1640625), (159.96945190429688, 1260950.125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_SRUTWBWLFKSTIS-UHFFFAOYSA-N.h5",3,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.24881737915E-4,"SRUTWBWLFKSTIS-UHFFFAOYSA-N",115821,{"$nulls":3},"C6H8OS2","HMDB40199","http://www.hmdb.ca/metabolites/HMDB40199",null,"InChI=1S/C6H8OS2/c1-5-6(9-8-2)3-4-7-5/h3-4H,1-2H3","SRUTWBWLFKSTIS-UHFFFAOYSA-N",{"$nulls":6},160.001656876,"Methyl 2-methyl-3-furyl 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2-Methyl-3-furyldisulfide///SRUTWBWLFKSTIS-UHFFFAOYSA-N///2-Methyl-[3-methyldithio]-furane///Furan,2-methyl-3-(methyldithio)-///ZINC1845140///Tox21_303594///ANW-35053///AKOS015897452///LS-2942///NCGC00257441-01///AN-38657///CJ-30069///HE009598///HE375790///M652///AB1005969///CAS-65505-17-1///DB-054819///TC-020294///M1837///I09-0086",null,115821,{"$nulls":3},"C6H8OS2","HMDB40199","http://www.hmdb.ca/metabolites/HMDB40199",null,"InChI=1S/C6H8OS2/c1-5-6(9-8-2)3-4-7-5/h3-4H,1-2H3","SRUTWBWLFKSTIS-UHFFFAOYSA-N",{"$nulls":6},160.001656876,"Methyl 2-methyl-3-furyl disulfide","InChI=1S/C6H8OS2/c1-5-6(9-8-2)3-4-7-5/h3-4H,1-2H3","SRUTWBWLFKSTIS-UHFFFAOYSA-N","InChI=1S/C6H8OS2/c1-5-6(9-8-2)3-4-7-5/h3-4H,1-2H3","SRUTWBWLFKSTIS-UHFFFAOYSA-N",0,1,0,47649,"http://pubchem.ncbi.nlm.nih.gov/compound/47649","hmdb","Methyl 2-methyl-3-furyl disulfide///65505-17-1///2-Methyl-3-(methyldithio)furan///2-methyl-3-(methyldisulfanyl)furan///FEMA No. 3573///EINECS 265-797-1///Furan, 2-methyl-3-(methyldithio)-///DISULFIDE, 2-METHYL-3-FURYL METHYL///ZINC01845140///ACMC-1BEID///AC1L2IGL///UNII-EG1VSC778G///DSSTox_CID_27702///DSSTox_RID_82510///EG1VSC778G///DSSTox_GSID_47704///2-methyl-3-methyldithiofuran///SCHEMBL942962///W357308_ALDRICH///CHEMBL3184459///Methyl 2-Methyl-3-furyldisulfide///SRUTWBWLFKSTIS-UHFFFAOYSA-N///2-Methyl-[3-methyldithio]-furane///Furan,2-methyl-3-(methyldithio)-///ZINC1845140///Tox21_303594///ANW-35053///AKOS015897452///LS-2942///NCGC00257441-01///AN-38657///CJ-30069///HE009598///HE375790///M652///AB1005969///CAS-65505-17-1///DB-054819///TC-020294///M1837///I09-0086",null,233,"ND","GenotypeAN2",-303828.025,121887.732352,-2.49268748492,0.0414332559579,"182.9854@4.36",0.147264941589,4.36]
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0.00054857990946]",1.77587120717E-4,"UERPUZBSSSAZJE-UHFFFAOYSA-N",120432,{"$nulls":3},"C8H3ClO3",{"$nulls":3},"InChI=1S/C8H3ClO3/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3H","UERPUZBSSSAZJE-UHFFFAOYSA-N",{"$nulls":6},181.977071636,"3-Chlorophthalic anhydride","InChI=1S/C8H3ClO3/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3H","UERPUZBSSSAZJE-UHFFFAOYSA-N","InChI=1S/C8H3ClO3/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3H","UERPUZBSSSAZJE-UHFFFAOYSA-N",0,1,0,67014,"http://pubchem.ncbi.nlm.nih.gov/compound/67014","wikidata","3-Chlorophthalic anhydride///4-chloroisobenzofuran-1,3-dione///117-21-5///3-chlorophthalic acid anhydride///4-chloro-2-benzofuran-1,3-dione///UNII-VO7NXT0137///VO7NXT0137///4-chloranyl-2-benzofuran-1,3-dione///NSC122937///PubChem19464///3-Chlorophthalicanhydride///3-chloropthalic anhydride///3-Chlorophtalic anhydride///ACMC-1BO6P///AC1L26NZ///AC1Q3P5V///KSC492K3J///SCHEMBL261766///Phthalic anhydride, 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anhydride","InChI=1S/C8H3ClO3/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-3H","BTTRMCQEPDPCPA-UHFFFAOYSA-N","InChI=1S/C8H3ClO3/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-3H","BTTRMCQEPDPCPA-UHFFFAOYSA-N",0,1,0,67044,"http://pubchem.ncbi.nlm.nih.gov/compound/67044","wikidata","4-Chlorophthalic anhydride///118-45-6///5-chloroisobenzofuran-1,3-dione///5-Chloro-2-benzofuran-1,3-dione///4-chlorophthalic acid anhydride///4-Chlorophthalicanhydride///UNII-BPI93D0O61///BPI93D0O61///BTTRMCQEPDPCPA-UHFFFAOYSA-N///5-chloro-isobenzofuran-1,3-dione///1,3-Isobenzofurandione, 5-chloro-///EINECS 204-251-9///PubChem12512///AC1Q3KID///4-Chlorophtalic anhydride///5-chlorophthalic anhydride///4-chloro phthalic anhydride///AC1Q3OQ6///SCHEMBL79617///KSC183E6N///ACMC-2099x8///AC1L26Q2///CTK0I3266///BB_SC-6607///ANW-17130///AR-1G7721///BBL028284///GEO-00788///STL373477///ZINC59658693///5-Chloro-2-benzofuran-1,3-dione #///AKOS005255169///FS-2545///MCULE-6374248261///RL00707///AK-75678///AN-43265///BP-10007///BR-75678///HE001911///HE206802///KB-38283///SC-15597///AB0012569///AB1003905///DB-006783///ST2418745///TC-020929///C1328///FT-0601240///M-8673///I01-0469///W-108544///InChI=1/C8H3ClO3/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-3",null,12214,{"$nulls":3},"C8H3ClO3",{"$nulls":3},"InChI=1S/C8H3ClO3/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-3H","BTTRMCQEPDPCPA-UHFFFAOYSA-N",{"$nulls":6},181.977071636,"4-Chlorophthalic anhydride","InChI=1S/C8H3ClO3/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-3H","BTTRMCQEPDPCPA-UHFFFAOYSA-N","InChI=1S/C8H3ClO3/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-3H","BTTRMCQEPDPCPA-UHFFFAOYSA-N",0,1,0,67044,"http://pubchem.ncbi.nlm.nih.gov/compound/67044","wikidata","4-Chlorophthalic anhydride///118-45-6///5-chloroisobenzofuran-1,3-dione///5-Chloro-2-benzofuran-1,3-dione///4-chlorophthalic acid anhydride///4-Chlorophthalicanhydride///UNII-BPI93D0O61///BPI93D0O61///BTTRMCQEPDPCPA-UHFFFAOYSA-N///5-chloro-isobenzofuran-1,3-dione///1,3-Isobenzofurandione, 5-chloro-///EINECS 204-251-9///PubChem12512///AC1Q3KID///4-Chlorophtalic anhydride///5-chlorophthalic anhydride///4-chloro phthalic anhydride///AC1Q3OQ6///SCHEMBL79617///KSC183E6N///ACMC-2099x8///AC1L26Q2///CTK0I3266///BB_SC-6607///ANW-17130///AR-1G7721///BBL028284///GEO-00788///STL373477///ZINC59658693///5-Chloro-2-benzofuran-1,3-dione #///AKOS005255169///FS-2545///MCULE-6374248261///RL00707///AK-75678///AN-43265///BP-10007///BR-75678///HE001911///HE206802///KB-38283///SC-15597///AB0012569///AB1003905///DB-006783///ST2418745///TC-020929///C1328///FT-0601240///M-8673///I01-0469///W-108544///InChI=1/C8H3ClO3/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-3",null,233,"ND","GenotypeAN2",-303828.025,121887.732352,-2.49268748492,0.0414332559579,"182.9854@4.36",0.147264941589,4.36]
[194,2.827387,95526648,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.2218017578125, 27690.001953125), (53.039478302001953, 32592.783203125), (58.847465515136719, 31938.44140625), (65.039321899414062, 394508.0), (67.042556762695312, 72041.9140625), (67.05511474609375, 208204.421875), (78.034568786621094, 58451.85546875), (80.026046752929688, 37348.17578125), (80.0501708984375, 47820.19140625), (82.065788269042969, 192557.875), (83.475181579589844, 35834.4453125), (92.050323486328125, 56014.734375), (94.0655517578125, 38152.80078125), (95.037147521972656, 1148339.625), (95.049659729003906, 4053214.75), (96.052871704101562, 84281.421875), (97.765228271484375, 57890.0), (102.71820068359375, 34675.04296875), (105.07017517089844, 88542.453125), (106.02928161621094, 215149.484375), (107.03697204589844, 609213.625), (108.02163696289062, 78444.3046875), (110.06039428710938, 11506640.0), (111.04469299316406, 149154.703125), (111.06375122070312, 353333.9375), (120.04470825195312, 562655.1875), (122.06031036376953, 1494128.0), (122.06927490234375, 57746.5), (123.04415893554688, 819775.75), (123.06374359130859, 50764.49609375), (134.02328491210938, 262574.875), (135.0313720703125, 149897.609375), (136.03929138183594, 152650.84375), (138.05500793457031, 1472092.875), (141.05445861816406, 149799.203125), (149.04722595214844, 3692166.5), (150.01847839355469, 300777.6875), (150.0511474609375, 158860.3125), (151.0263671875, 1453351.25), (161.05979919433594, 63893.1328125), (165.04214477539062, 507888.375), (166.04994201660156, 11557676.0), (167.05418395996094, 532594.1875), (177.04229736328125, 332578.25)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VJNCICVKUHKIIV-LURJTMIESA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0235788314171,"VJNCICVKUHKIIV-LURJTMIESA-N",128120,"CHEBI:57509///CHEBI:15772","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57509///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15772","The L-enantiomer of dopachrome.///Conjugate base of L-dopachrome.","C9H7NO4",{"$nulls":3},"InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/t6-/m0/s1","VJNCICVKUHKIIV-LURJTMIESA-N",null,"C01693","http://www.genome.jp/dbget-bin/www_bget?C01693",null,null,"L-DOPACHROME",193.037507704,"L-dopachrome","InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)","VJNCICVKUHKIIV-UHFFFAOYSA-N","InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/t6-/m0/s1","VJNCICVKUHKIIV-LURJTMIESA-N",0,1,0,5459802,"http://pubchem.ncbi.nlm.nih.gov/compound/5459802","chebi///metacyc","L-dopachrome///2H-Indole-2-carboxylic acid, 3,5-dihydro-6-hydroxy-5-oxo-, (S)-///2-L-carboxy-2,3-dihydroindole-5,6-quinone///AC1NUSDM///1H-Indole-2-carboxylicacid, 2,3,5,6-tetrahydro-5,6-dioxo-, (2S)-///CHEBI:15772///CTK2C2344///CTK3E6985///89762-39-0///HE268375///C01693///(2S)-5,6-dioxo-2,3-dihydro-1H-indole-2-carboxylic acid///(2S)-5,6-dioxo-2,3,5,6-tetrahydro-1H-indole-2-carboxylic acid///(2S)-5-Oxo-6-hydroxy-2,3-dihydro-5H-indole-2alpha-carboxylic acid///62322-83-2",null,128120,"CHEBI:57509///CHEBI:15772","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57509///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15772","The L-enantiomer of dopachrome.///Conjugate base of L-dopachrome.","C9H7NO4",{"$nulls":3},"InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/t6-/m0/s1","VJNCICVKUHKIIV-LURJTMIESA-N",null,"C01693","http://www.genome.jp/dbget-bin/www_bget?C01693",null,null,"L-DOPACHROME",193.037507704,"L-dopachrome","InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)","VJNCICVKUHKIIV-UHFFFAOYSA-N","InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/t6-/m0/s1","VJNCICVKUHKIIV-LURJTMIESA-N",0,1,0,5459802,"http://pubchem.ncbi.nlm.nih.gov/compound/5459802","chebi///metacyc","L-dopachrome///2H-Indole-2-carboxylic acid, 3,5-dihydro-6-hydroxy-5-oxo-, (S)-///2-L-carboxy-2,3-dihydroindole-5,6-quinone///AC1NUSDM///1H-Indole-2-carboxylicacid, 2,3,5,6-tetrahydro-5,6-dioxo-, (2S)-///CHEBI:15772///CTK2C2344///CTK3E6985///89762-39-0///HE268375///C01693///(2S)-5,6-dioxo-2,3-dihydro-1H-indole-2-carboxylic acid///(2S)-5,6-dioxo-2,3,5,6-tetrahydro-1H-indole-2-carboxylic acid///(2S)-5-Oxo-6-hydroxy-2,3-dihydro-5H-indole-2alpha-carboxylic acid///62322-83-2",null,10792,"ND","GenotypeAN2",719265.060258,246222.635698,2.92119795656,0.0223019450111,"193.6221@6.90",0.0969129141659,6.9]
[194,3.0021578,17768066,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039894104003906, 8427.44921875), (55.018642425537109, 9143.3251953125), (59.050029754638672, 13121.5869140625), (65.039344787597656, 46683.17578125), (66.603195190429688, 8112.33203125), (67.042610168457031, 12491.7265625), (67.055076599121094, 18590.267578125), (71.929847717285156, 8836.4453125), (74.335868835449219, 8319.099609375), (92.037345886230469, 9052.16015625), (94.41522216796875, 8424.9609375), (95.037246704101562, 127423.875), (95.049774169921875, 574257.875), (96.052757263183594, 10275.40234375), (105.0703125, 21968.091796875), (106.02932739257812, 40794.7578125), (107.03691101074219, 72989.3984375), (108.02100372314453, 11522.3203125), (110.06051635742188, 1435678.75), (111.04441070556641, 21325.912109375), (111.06375122070312, 46369.46875), (113.96438598632812, 16280.6953125), (120.04496765136719, 66172.6171875), (121.06546020507812, 11483.4228515625), (122.06053161621094, 153779.84375), (123.04424285888672, 131725.96875), (124.04761505126953, 8713.3701171875), (124.82562255859375, 8934.9150390625), (130.96669006347656, 17390.017578125), (133.0650634765625, 80802.78125), (134.02391052246094, 40231.0625), (135.03082275390625, 9595.15234375), (136.03962707519531, 15204.498046875), (138.05508422851562, 200013.53125), (141.05491638183594, 12680.9931640625), (145.02876281738281, 12750.4013671875), (147.063720703125, 10814.5712890625), (148.97705078125, 77185.8828125), (149.04747009277344, 454579.90625), (149.05955505371094, 46944.5859375), (150.01882934570312, 42165.87890625), (151.02667236328125, 213992.9375), (161.05996704101562, 126170.65625), (162.06304931640625, 18853.248046875), (163.03987121582031, 11428.017578125), (163.57038879394531, 9484.8486328125), (165.04205322265625, 76239.9296875), (166.05009460449219, 2270131.0), (167.05381774902344, 98959.859375), (177.04171752929688, 37508.5), (177.05563354492188, 39686.96875), (193.08584594726562, 18683.408203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CFRVNACMJWVDID-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00215949936242,"CFRVNACMJWVDID-UHFFFAOYSA-N",167914,null,null,"No description","C7H9NO4",{"$nulls":3},"InChI=1S/C7H9NO4/c9-4-11-3-5-2-8-6(10)1-7(8)12-5/h4-5,7H,1-3H2","CFRVNACMJWVDID-UHFFFAOYSA-N",{"$nulls":6},171.053157768,"Untitled","InChI=1S/C7H9NO4/c9-4-11-3-5-2-8-6(10)1-7(8)12-5/h4-5,7H,1-3H2","CFRVNACMJWVDID-UHFFFAOYSA-N","InChI=1S/C7H9NO4/c9-4-11-3-5-2-8-6(10)1-7(8)12-5/h4-5,7H,1-3H2","CFRVNACMJWVDID-UHFFFAOYSA-N",0,0,0,{"$nulls":5},167914,null,null,"No description","C7H9NO4",{"$nulls":3},"InChI=1S/C7H9NO4/c9-4-11-3-5-2-8-6(10)1-7(8)12-5/h4-5,7H,1-3H2","CFRVNACMJWVDID-UHFFFAOYSA-N",{"$nulls":6},171.053157768,"Untitled","InChI=1S/C7H9NO4/c9-4-11-3-5-2-8-6(10)1-7(8)12-5/h4-5,7H,1-3H2","CFRVNACMJWVDID-UHFFFAOYSA-N","InChI=1S/C7H9NO4/c9-4-11-3-5-2-8-6(10)1-7(8)12-5/h4-5,7H,1-3H2","CFRVNACMJWVDID-UHFFFAOYSA-N",0,0,0,{"$nulls":5},10792,"ND","GenotypeAN2",719265.060258,246222.635698,2.92119795656,0.0223019450111,"193.6221@6.90",0.0969129141659,6.9]
[194,2.1045341,2350643.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.965648651123047, 2100.80517578125), (57.516181945800781, 1833.5631103515625), (61.143199920654297, 1796.34765625), (64.369621276855469, 1796.391357421875), (74.060783386230469, 230155.75), (79.0548095703125, 1681.052978515625), (82.651145935058594, 1709.7498779296875), (83.561683654785156, 1978.421142578125), (88.968673706054688, 2347.724609375), (89.060127258300781, 3555.94140625), (91.054725646972656, 10986.4189453125), (93.070503234863281, 32301.396484375), (95.049713134765625, 2529.85205078125), (103.05467987060547, 10889.46484375), (105.07003021240234, 7507.64111328125), (121.06504058837891, 730789.3125), (122.06839752197266, 27976.1484375), (123.43014526367188, 1771.774169921875), (128.95053100585938, 3065.752197265625), (130.16360473632812, 2155.693115234375), (131.08770751953125, 2106.04345703125), (133.06471252441406, 3131.131103515625), (136.07577514648438, 3265.438232421875), (141.97013854980469, 3255.418212890625), (145.02847290039062, 3556.56005859375), (146.96122741699219, 3411.54150390625), (149.05990600585938, 26497.6484375), (150.05549621582031, 1988.4405517578125), (161.05955505371094, 12280.2431640625), (162.06295776367188, 2250.32421875), (166.04942321777344, 4414.18701171875), (167.06927490234375, 2365.5888671875), (170.97334289550781, 4314.69091796875), (176.9715576171875, 3330.502197265625), (177.05516052246094, 15598.0341796875), (194.04531860351562, 4661.74267578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SSJMZMUVNKEENT-IMJSIDKUSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0114042836267,"SSJMZMUVNKEENT-IMJSIDKUSA-N",116026,"CHEBI:74801","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74801","A dipeptide formed from L-serine and L-alanine residues.","C6H12N2O4",{"$nulls":3},"InChI=1S/C6H12N2O4/c1-3(6(11)12)8-5(10)4(7)2-9/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,4-/m0/s1","SSJMZMUVNKEENT-IMJSIDKUSA-N",{"$nulls":6},176.079706864,"H-SER-ALA-OH","InChI=1S/C6H12N2O4/c1-3(6(11)12)8-5(10)4(7)2-9/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)","SSJMZMUVNKEENT-UHFFFAOYSA-N","InChI=1S/C6H12N2O4/c1-3(6(11)12)8-5(10)4(7)2-9/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,4-/m0/s1","SSJMZMUVNKEENT-IMJSIDKUSA-N",0,1,0,7009579,"http://pubchem.ncbi.nlm.nih.gov/compound/7009579","chebi","H-SER-ALA-OH///6403-17-4///CHEMBL192867///CHEBI:74801///serylalanine///N-Serylalanine///Serinyl-Alanine///L-seryl-L-alanine///L-Ser-L-Ala///L-Alanine, L-seryl-///SCHEMBL5841680///CTK2F2187///ZINC2384800///7240AH///BDBM50169164///AKOS006275350///(S)-2-((S)-2-Amino-3-hydroxy-propionylamino)-propionic acid",null,116026,"CHEBI:74801","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74801","A dipeptide formed from L-serine and L-alanine residues.","C6H12N2O4",{"$nulls":3},"InChI=1S/C6H12N2O4/c1-3(6(11)12)8-5(10)4(7)2-9/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,4-/m0/s1","SSJMZMUVNKEENT-IMJSIDKUSA-N",{"$nulls":6},176.079706864,"H-SER-ALA-OH","InChI=1S/C6H12N2O4/c1-3(6(11)12)8-5(10)4(7)2-9/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)","SSJMZMUVNKEENT-UHFFFAOYSA-N","InChI=1S/C6H12N2O4/c1-3(6(11)12)8-5(10)4(7)2-9/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,4-/m0/s1","SSJMZMUVNKEENT-IMJSIDKUSA-N",0,1,0,7009579,"http://pubchem.ncbi.nlm.nih.gov/compound/7009579","chebi","H-SER-ALA-OH///6403-17-4///CHEMBL192867///CHEBI:74801///serylalanine///N-Serylalanine///Serinyl-Alanine///L-seryl-L-alanine///L-Ser-L-Ala///L-Alanine, L-seryl-///SCHEMBL5841680///CTK2F2187///ZINC2384800///7240AH///BDBM50169164///AKOS006275350///(S)-2-((S)-2-Amino-3-hydroxy-propionylamino)-propionic acid",null,4625,"ND","GenotypeAN2",609346.29375,130005.946132,4.68706479882,2.24219576943E-3,"194.1179@1.29",0.0198283099882,1.29]
[194,2.2849349,1804373.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039619445800781, 2727.654296875), (57.219684600830078, 1636.801513671875), (59.096462249755859, 1556.086181640625), (59.716114044189453, 1498.052978515625), (63.733715057373047, 1903.2220458984375), (66.691139221191406, 1637.579345703125), (74.060836791992188, 133971.65625), (81.351448059082031, 1827.146484375), (89.060317993164062, 57241.4375), (91.054817199707031, 4602.0546875), (92.131607055664062, 2151.079345703125), (93.07049560546875, 12465.080078125), (95.049850463867188, 2366.747314453125), (103.05457305908203, 4075.000244140625), (105.07038879394531, 12427.4423828125), (106.07392120361328, 3428.7685546875), (107.07108306884766, 4203.29052734375), (111.96881866455078, 1822.00830078125), (112.96731567382812, 2086.19189453125), (117.95616912841797, 1915.375), (121.06507873535156, 453930.75), (122.06819152832031, 19223.46875), (133.06507873535156, 16721.90625), (133.08624267578125, 17925.478515625), (134.06849670410156, 4709.1533203125), (136.07557678222656, 3202.432373046875), (138.05522155761719, 3063.73779296875), (140.03744506835938, 2002.569580078125), (141.97038269042969, 4598.00927734375), (145.02850341796875, 9736.4599609375), (148.07598876953125, 2086.514404296875), (149.05986022949219, 23086.46484375), (150.05499267578125, 7603.5283203125), (151.02645874023438, 2503.240234375), (153.05427551269531, 2555.427001953125), (154.048828125, 1873.4378662109375), (161.05966186523438, 31639.6484375), (162.06376647949219, 16190.7529296875), (163.03849792480469, 2033.8046875), (166.0504150390625, 19158.935546875), (170.97235107421875, 3332.757568359375), (176.97187805175781, 2994.110107421875), (177.0548095703125, 14305.1982421875), (177.10000610351562, 9862.5126953125), (192.085205078125, 1940.3572998046875), (193.06082153320312, 11329.6025390625), (193.08657836914062, 2471.173095703125), (194.04499816894531, 9045.26953125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YTPRLBGPGZHUPD-SSDOTTSWSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0019057957266,"YTPRLBGPGZHUPD-SSDOTTSWSA-N",150472,{"$nulls":3},"C11H15NO2",{"$nulls":3},"InChI=1S/C11H15NO2/c1-7-9-6-11(14-2)10(13)5-8(9)3-4-12-7/h5-7,12-13H,3-4H2,1-2H3/t7-/m1/s1","YTPRLBGPGZHUPD-SSDOTTSWSA-N",{"$nulls":6},193.11027872,"UNII-9Q83ETU10C","InChI=1S/C11H15NO2/c1-7-9-6-11(14-2)10(13)5-8(9)3-4-12-7/h5-7,12-13H,3-4H2,1-2H3","YTPRLBGPGZHUPD-UHFFFAOYSA-N","InChI=1S/C11H15NO2/c1-7-9-6-11(14-2)10(13)5-8(9)3-4-12-7/h5-7,12-13H,3-4H2,1-2H3/t7-/m1/s1","YTPRLBGPGZHUPD-SSDOTTSWSA-N",0,1,0,40010,"http://pubchem.ncbi.nlm.nih.gov/compound/40010","enzo","UNII-9Q83ETU10C///CHEMBL544010///D-Salsoline///(R)-salsoline///(+-)-Salsoline///Salsoline, (+-)-///(+)-(R)-Salsoline///9Q83ETU10C///AC1L22W0///SCHEMBL4285002///CHEMBL1192723///STOCK1N-04891///101467-40-7///ZINC3683318///BDBM50014641///CCG-208604///AJ-45334///(1R)-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol///6-Isoquinolinol, 1,2,3,4-tetrahydro-7-methoxy-1-methyl-, (1R)-///6-Isoquinolinol, 1,2,3,4-tetrahydro-7-methoxy-1-methyl-, (R)-///7-Methoxy-1-methyl-1,2,3,4-tetrahydro-isoquinolin-6-ol; hydrochloride ((+)-(R)-salsoline)",null,150472,{"$nulls":3},"C11H15NO2",{"$nulls":3},"InChI=1S/C11H15NO2/c1-7-9-6-11(14-2)10(13)5-8(9)3-4-12-7/h5-7,12-13H,3-4H2,1-2H3/t7-/m1/s1","YTPRLBGPGZHUPD-SSDOTTSWSA-N",{"$nulls":6},193.11027872,"UNII-9Q83ETU10C","InChI=1S/C11H15NO2/c1-7-9-6-11(14-2)10(13)5-8(9)3-4-12-7/h5-7,12-13H,3-4H2,1-2H3","YTPRLBGPGZHUPD-UHFFFAOYSA-N","InChI=1S/C11H15NO2/c1-7-9-6-11(14-2)10(13)5-8(9)3-4-12-7/h5-7,12-13H,3-4H2,1-2H3/t7-/m1/s1","YTPRLBGPGZHUPD-SSDOTTSWSA-N",0,1,0,40010,"http://pubchem.ncbi.nlm.nih.gov/compound/40010","enzo","UNII-9Q83ETU10C///CHEMBL544010///D-Salsoline///(R)-salsoline///(+-)-Salsoline///Salsoline, (+-)-///(+)-(R)-Salsoline///9Q83ETU10C///AC1L22W0///SCHEMBL4285002///CHEMBL1192723///STOCK1N-04891///101467-40-7///ZINC3683318///BDBM50014641///CCG-208604///AJ-45334///(1R)-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol///6-Isoquinolinol, 1,2,3,4-tetrahydro-7-methoxy-1-methyl-, (1R)-///6-Isoquinolinol, 1,2,3,4-tetrahydro-7-methoxy-1-methyl-, (R)-///7-Methoxy-1-methyl-1,2,3,4-tetrahydro-isoquinolin-6-ol; hydrochloride ((+)-(R)-salsoline)",null,4625,"ND","GenotypeAN2",609346.29375,130005.946132,4.68706479882,2.24219576943E-3,"194.1179@1.29",0.0198283099882,1.29]
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2503.240234375), (153.05427551269531, 2555.427001953125), (154.048828125, 1873.4378662109375), (161.05966186523438, 31639.6484375), (162.06376647949219, 16190.7529296875), (163.03849792480469, 2033.8046875), (166.0504150390625, 19158.935546875), (170.97235107421875, 3332.757568359375), (176.97187805175781, 2994.110107421875), (177.0548095703125, 14305.1982421875), (177.10000610351562, 9862.5126953125), (192.085205078125, 1940.3572998046875), (193.06082153320312, 11329.6025390625), (193.08657836914062, 2471.173095703125), (194.04499816894531, 9045.26953125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JQLASNFFJHGQTK-VOTSOKGWSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0577955689838,"JQLASNFFJHGQTK-VOTSOKGWSA-N",56801,{"$nulls":3},"C11H12O2","HMDB37142","http://www.hmdb.ca/metabolites/HMDB37142",null,"InChI=1S/C11H12O2/c1-2-4-10(5-3-1)6-7-11-12-8-9-13-11/h1-7,11H,8-9H2/b7-6+","JQLASNFFJHGQTK-VOTSOKGWSA-N",{"$nulls":6},176.083729624,"CINNAMALDEHYDE ETHYLENE GLYCOL ACETAL","InChI=1S/C11H12O2/c1-2-4-10(5-3-1)6-7-11-12-8-9-13-11/h1-7,11H,8-9H2","JQLASNFFJHGQTK-UHFFFAOYSA-N","InChI=1S/C11H12O2/c1-2-4-10(5-3-1)6-7-11-12-8-9-13-11/h1-7,11H,8-9H2/b7-6+","JQLASNFFJHGQTK-VOTSOKGWSA-N",0,1,0,6284401,"http://pubchem.ncbi.nlm.nih.gov/compound/6284401","hmdb","CINNAMALDEHYDE ETHYLENE GLYCOL ACETAL///2-Styryl-1,3-dioxolane///2-[(E)-2-phenylethenyl]-1,3-dioxolane///5660-60-6///UNII-0730Y5985Z///Cinncloval///2-(2-Phenylethenyl)-1,3-dioxolane///2-Styryl-m-dioxolane///1, 2-styryl-///AC1O3LDF///2-styryl-[1,3]dioxolane///Cinnamaldehyde ethylene acetal///1, 2-(2-phenylethenyl)-///1,3-Dioxolane, 2-styryl-///FEMA No. 2287///JQLASNFFJHGQTK-VOTSOKGWSA-N///2-(Phenylethenyl)-1,3-dioxolane///ZINC1600828///Cinnamaldehyde cyclic ethylene acetal///EINECS 227-110-3///NSC408703///1,3-Dioxolane, 2-styryl- (8CI)///Cinnamaldehyde, cyclic ethylene acetal///AKOS006274241///NSC 408703///NSC-408703///Cinnamic aldehyde ethylene glycol acetal///HE037882///HE353759///AI3-22613///0730Y5985Z///1,3-Dioxolane, 2-(2-phenylethenyl), (E)///Cinnamaldehyde ethylene glycol acetal (natural)///W-105509///3B1-006233",null,56801,{"$nulls":3},"C11H12O2","HMDB37142","http://www.hmdb.ca/metabolites/HMDB37142",null,"InChI=1S/C11H12O2/c1-2-4-10(5-3-1)6-7-11-12-8-9-13-11/h1-7,11H,8-9H2/b7-6+","JQLASNFFJHGQTK-VOTSOKGWSA-N",{"$nulls":6},176.083729624,"CINNAMALDEHYDE ETHYLENE GLYCOL ACETAL","InChI=1S/C11H12O2/c1-2-4-10(5-3-1)6-7-11-12-8-9-13-11/h1-7,11H,8-9H2","JQLASNFFJHGQTK-UHFFFAOYSA-N","InChI=1S/C11H12O2/c1-2-4-10(5-3-1)6-7-11-12-8-9-13-11/h1-7,11H,8-9H2/b7-6+","JQLASNFFJHGQTK-VOTSOKGWSA-N",0,1,0,6284401,"http://pubchem.ncbi.nlm.nih.gov/compound/6284401","hmdb","CINNAMALDEHYDE ETHYLENE GLYCOL ACETAL///2-Styryl-1,3-dioxolane///2-[(E)-2-phenylethenyl]-1,3-dioxolane///5660-60-6///UNII-0730Y5985Z///Cinncloval///2-(2-Phenylethenyl)-1,3-dioxolane///2-Styryl-m-dioxolane///1, 2-styryl-///AC1O3LDF///2-styryl-[1,3]dioxolane///Cinnamaldehyde ethylene acetal///1, 2-(2-phenylethenyl)-///1,3-Dioxolane, 2-styryl-///FEMA No. 2287///JQLASNFFJHGQTK-VOTSOKGWSA-N///2-(Phenylethenyl)-1,3-dioxolane///ZINC1600828///Cinnamaldehyde cyclic ethylene acetal///EINECS 227-110-3///NSC408703///1,3-Dioxolane, 2-styryl- (8CI)///Cinnamaldehyde, cyclic ethylene acetal///AKOS006274241///NSC 408703///NSC-408703///Cinnamic aldehyde ethylene glycol acetal///HE037882///HE353759///AI3-22613///0730Y5985Z///1,3-Dioxolane, 2-(2-phenylethenyl), (E)///Cinnamaldehyde ethylene glycol acetal (natural)///W-105509///3B1-006233",null,4625,"ND","GenotypeAN2",609346.29375,130005.946132,4.68706479882,2.24219576943E-3,"194.1179@1.29",0.0198283099882,1.29]
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41645.26171875), (161.046142578125, 58069.3203125), (161.05986022949219, 3279793.0), (162.06326293945312, 809104.75), (166.05006408691406, 9394048.0), (167.05351257324219, 339322.96875), (177.055419921875, 37677.9609375), (184.06025695800781, 29861.015625), (191.58464050292969, 22020.431640625), (193.08596801757812, 461887.4375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VJNCICVKUHKIIV-LURJTMIESA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00761774075263,"VJNCICVKUHKIIV-LURJTMIESA-N",128120,"CHEBI:57509///CHEBI:15772","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57509///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15772","The L-enantiomer of dopachrome.///Conjugate base of L-dopachrome.","C9H7NO4",{"$nulls":3},"InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/t6-/m0/s1","VJNCICVKUHKIIV-LURJTMIESA-N",null,"C01693","http://www.genome.jp/dbget-bin/www_bget?C01693",null,null,"L-DOPACHROME",193.037507704,"L-dopachrome","InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)","VJNCICVKUHKIIV-UHFFFAOYSA-N","InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/t6-/m0/s1","VJNCICVKUHKIIV-LURJTMIESA-N",0,1,0,5459802,"http://pubchem.ncbi.nlm.nih.gov/compound/5459802","chebi///metacyc","L-dopachrome///2H-Indole-2-carboxylic acid, 3,5-dihydro-6-hydroxy-5-oxo-, (S)-///2-L-carboxy-2,3-dihydroindole-5,6-quinone///AC1NUSDM///1H-Indole-2-carboxylicacid, 2,3,5,6-tetrahydro-5,6-dioxo-, (2S)-///CHEBI:15772///CTK2C2344///CTK3E6985///89762-39-0///HE268375///C01693///(2S)-5,6-dioxo-2,3-dihydro-1H-indole-2-carboxylic acid///(2S)-5,6-dioxo-2,3,5,6-tetrahydro-1H-indole-2-carboxylic acid///(2S)-5-Oxo-6-hydroxy-2,3-dihydro-5H-indole-2alpha-carboxylic acid///62322-83-2",null,128120,"CHEBI:57509///CHEBI:15772","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57509///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15772","The L-enantiomer of dopachrome.///Conjugate base of L-dopachrome.","C9H7NO4",{"$nulls":3},"InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/t6-/m0/s1","VJNCICVKUHKIIV-LURJTMIESA-N",null,"C01693","http://www.genome.jp/dbget-bin/www_bget?C01693",null,null,"L-DOPACHROME",193.037507704,"L-dopachrome","InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)","VJNCICVKUHKIIV-UHFFFAOYSA-N","InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/t6-/m0/s1","VJNCICVKUHKIIV-LURJTMIESA-N",0,1,0,5459802,"http://pubchem.ncbi.nlm.nih.gov/compound/5459802","chebi///metacyc","L-dopachrome///2H-Indole-2-carboxylic acid, 3,5-dihydro-6-hydroxy-5-oxo-, (S)-///2-L-carboxy-2,3-dihydroindole-5,6-quinone///AC1NUSDM///1H-Indole-2-carboxylicacid, 2,3,5,6-tetrahydro-5,6-dioxo-, (2S)-///CHEBI:15772///CTK2C2344///CTK3E6985///89762-39-0///HE268375///C01693///(2S)-5,6-dioxo-2,3-dihydro-1H-indole-2-carboxylic acid///(2S)-5,6-dioxo-2,3,5,6-tetrahydro-1H-indole-2-carboxylic acid///(2S)-5-Oxo-6-hydroxy-2,3-dihydro-5H-indole-2alpha-carboxylic acid///62322-83-2",null,10792,"ND","GenotypeAN2",719265.060258,246222.635698,2.92119795656,0.0223019450111,"193.6221@6.90",0.0969129141659,6.9]
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(141.05537414550781, 4375.84375), (146.06005859375, 14357.9404296875), (147.9923095703125, 6102.50732421875), (148.07569885253906, 13926.7392578125), (149.05973815917969, 17577.193359375), (150.05511474609375, 15547.224609375), (151.02665710449219, 452014.625), (152.03128051757812, 6263.99658203125), (153.0550537109375, 4566.82470703125), (161.05989074707031, 163196.796875), (162.06346130371094, 33069.4296875), (164.03443908691406, 62308.03515625), (166.05015563964844, 606474.875), (167.05339050292969, 22438.666015625), (169.03726196289062, 52896.23828125), (171.022705078125, 4313.00244140625), (176.06996154785156, 3654.722412109375), (177.00627136230469, 3242.714111328125), (177.05543518066406, 5569.0341796875), (179.02178955078125, 81392.1484375), (193.06112670898438, 14608.31640625), (193.08660888671875, 15696.697265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VAOCPAMSLUNLGC-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000964137929293,"VAOCPAMSLUNLGC-UHFFFAOYSA-N",125894,"CHEBI:50687///CHEBI:6909///CHEBI:64682","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50687///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:6909///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64682","A member of the class of imidazoles substituted at C-1, -2 and -5 with 2-hydroxyethyl, nitro and methyl groups respectively. It has activity against anaerobic bacteria and protozoa, and has a radiosensitising effect on hypoxic tumour cells. It may be given by mouth in tablets, or as the benzoate in an oral suspension. The hydrochloride salt can be used in intravenous infusions. Metronidazole is a prodrug and is selective for anaerobic bacteria due to their ability to intracellularly reduce the nitro group of metronidazole to give nitroso-containing intermediates. These can covalently bind to DNA, disrupting its helical structure, inducing DNA strand breaks and inhibiting bacterial nucleic acid synthesis, ultimately resulting in bacterial cell death.///A hydrochloride salt resulting from the mixture of equimolar amounts of metronidazole and hydrogen chloride.///An organic cation resulting from the addition of a proton to metronidazole.","C6H9N3O3","HMDB15052","http://www.hmdb.ca/metabolites/HMDB15052",null,"InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3","VAOCPAMSLUNLGC-UHFFFAOYSA-N",{"$nulls":6},171.064391148,"metronidazole","InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3","VAOCPAMSLUNLGC-UHFFFAOYSA-N","InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3","VAOCPAMSLUNLGC-UHFFFAOYSA-N",0,1,0,4173,"http://pubchem.ncbi.nlm.nih.gov/compound/4173","chebi///wikidata///hmdb","metronidazole///443-48-1///Flagyl///Metronidazol///Novonidazol///Trichopol///Vagilen///2-Methyl-5-nitroimidazole-1-ethanol///Clont///MetroGel///Gineflavir///Meronidal///Metronidaz///Takimetol///Trichazol///Trikacide///Danizol///Deflamon///Efloran///Entizol///Orvagil///Trichex///Trikozol///Trivazol///Vagimid///Arilin///Elyzol///Klion///Klont///Nalox///Tricowas B///Acromona///Anagiardil///Flagemona///Flagesol///Giatricol///Protostat///Sanatrichom///Trichocide///Trichomol///Tricocet///Trikamon///Trikojol///Wagitran///Atrivyl///Flagil///Mexibol///Monagyl///Monasin///Tricom",null,125894,"CHEBI:50687///CHEBI:6909///CHEBI:64682","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50687///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:6909///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64682","A member of the class of imidazoles substituted at C-1, -2 and -5 with 2-hydroxyethyl, nitro and methyl groups respectively. It has activity against anaerobic bacteria and protozoa, and has a radiosensitising effect on hypoxic tumour cells. It may be given by mouth in tablets, or as the benzoate in an oral suspension. The hydrochloride salt can be used in intravenous infusions. Metronidazole is a prodrug and is selective for anaerobic bacteria due to their ability to intracellularly reduce the nitro group of metronidazole to give nitroso-containing intermediates. These can covalently bind to DNA, disrupting its helical structure, inducing DNA strand breaks and inhibiting bacterial nucleic acid synthesis, ultimately resulting in bacterial cell death.///A hydrochloride salt resulting from the mixture of equimolar amounts of metronidazole and hydrogen chloride.///An organic cation resulting from the addition of a proton to metronidazole.","C6H9N3O3","HMDB15052","http://www.hmdb.ca/metabolites/HMDB15052",null,"InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3","VAOCPAMSLUNLGC-UHFFFAOYSA-N",{"$nulls":6},171.064391148,"metronidazole","InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3","VAOCPAMSLUNLGC-UHFFFAOYSA-N","InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3","VAOCPAMSLUNLGC-UHFFFAOYSA-N",0,1,0,4173,"http://pubchem.ncbi.nlm.nih.gov/compound/4173","chebi///wikidata///hmdb","metronidazole///443-48-1///Flagyl///Metronidazol///Novonidazol///Trichopol///Vagilen///2-Methyl-5-nitroimidazole-1-ethanol///Clont///MetroGel///Gineflavir///Meronidal///Metronidaz///Takimetol///Trichazol///Trikacide///Danizol///Deflamon///Efloran///Entizol///Orvagil///Trichex///Trikozol///Trivazol///Vagimid///Arilin///Elyzol///Klion///Klont///Nalox///Tricowas B///Acromona///Anagiardil///Flagemona///Flagesol///Giatricol///Protostat///Sanatrichom///Trichocide///Trichomol///Tricocet///Trikamon///Trikojol///Wagitran///Atrivyl///Flagil///Mexibol///Monagyl///Monasin///Tricom",null,455,"ND","GenotypeAN2",-156575654.827,41349797.6228,-3.78661236158,0.00683303590279,"194.0451@2.86",0.0439132948079,2.86]
[194,2.0143199,1053639.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039482116699219, 4360.54052734375), (55.935176849365234, 2499.568603515625), (56.965660095214844, 2506.592041015625), (74.060905456542969, 73949.9296875), (79.01422119140625, 1617.95556640625), (79.055160522460938, 3238.797607421875), (87.376502990722656, 1675.814208984375), (90.948326110839844, 2976.02001953125), (91.055023193359375, 22898.025390625), (91.631187438964844, 1875.2445068359375), (93.070549011230469, 45520.875), (93.076133728027344, 3480.3740234375), (95.049613952636719, 7619.30029296875), (103.05454254150391, 28394.642578125), (105.07051086425781, 13904.5390625), (106.07369232177734, 2213.951416015625), (107.04952239990234, 2765.11572265625), (114.6103515625, 1987.66259765625), (115.05508422851562, 2271.141357421875), (117.03357696533203, 7480.65087890625), (121.06517028808594, 249598.953125), (122.06861877441406, 9963.6455078125), (122.26931762695312, 1848.1572265625), (128.95109558105469, 2942.65625), (130.06591796875, 2185.63330078125), (133.06500244140625, 8720.0634765625), (134.06828308105469, 2349.001953125), (135.94584655761719, 2862.596923828125), (136.0758056640625, 2226.087646484375), (145.02864074707031, 4278.65673828125), (146.06015014648438, 4155.50146484375), (147.06437683105469, 1990.3968505859375), (147.9901123046875, 7294.66015625), (149.05958557128906, 19055.689453125), (150.05470275878906, 2510.600830078125), (161.05976867675781, 15723.166015625), (162.06329345703125, 3648.480712890625), (162.66082763671875, 1926.7279052734375), (166.89128112792969, 2430.9443359375), (176.98216247558594, 14598.3349609375), (177.05471801757812, 10551.185546875), (193.06288146972656, 2586.892333984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BNBBFUJNMYQYLA-VQHVLOKHSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.114419477041,"BNBBFUJNMYQYLA-VQHVLOKHSA-N",10416,{"$nulls":3},"C11H12O2","HMDB37145","http://www.hmdb.ca/metabolites/HMDB37145",null,"InChI=1S/C11H12O2/c1-9(8-12)7-10-3-5-11(13-2)6-4-10/h3-8H,1-2H3/b9-7+","BNBBFUJNMYQYLA-VQHVLOKHSA-N",{"$nulls":6},176.083729624,"4'Methoxy-2-methylcinnamaldehyde","InChI=1S/C11H12O2/c1-9(8-12)7-10-3-5-11(13-2)6-4-10/h3-8H,1-2H3","BNBBFUJNMYQYLA-UHFFFAOYSA-N","InChI=1S/C11H12O2/c1-9(8-12)7-10-3-5-11(13-2)6-4-10/h3-8H,1-2H3/b9-7+","BNBBFUJNMYQYLA-VQHVLOKHSA-N",0,1,0,5388696,"http://pubchem.ncbi.nlm.nih.gov/compound/5388696","hmdb","4'Methoxy-2-methylcinnamaldehyde///3-(4-methoxyphenyl)-2-methylprop-2-enal///alpha-Methyl-4-methoxycinnamaldehyde///2-Methyl-3-(4-methoxyphenyl)-2-propenal///3-(4-Methoxyphenyl)-2-methyl-2-propenal///UNII-H1074TK90F///FEMA No. 3182///2-Propenal, 3-(4-methoxyphenyl)-2-methyl-///alpha-Methylmethoxycinnamic aldehyde///p-Methoxy-alpha-methylcinnamaldehyde///EINECS 265-737-4///alpha-Methyl p-methoxy cinnamic aldehyde///Cinnamaldehyde, p-methoxy-alpha-methyl-///3-(p-Methoxyphenyl)-2-methyl-2-propenal///65405-67-6///NSC638172///3-(4-Methoxyphenyl)-2-methylacrylaldehyde///AC1NTUET///AC1Q6PHO///2-Propenal, 3-(4-methoxyphenyl)-2-methyl-, (E)-///SCHEMBL3071941///H1074TK90F///75101-99-4///NSC22285///AR-1E7032///NSC-22285///ZINC16957493///2-Methyl-3-(4-methoxyphenyl)propenal///AKOS022342150///p-Methoxy-.alpha.-methylcinnamaldehyde///NE36998///NSC-638172///AK211108///OR138123///.alpha.-Methyl p-methoxy cinnamic aldehyde///2-((E)-4-Methoxybenzylidene)propan-1-al///LS-179917///(E)-3-(4-methoxyphenyl)-2-methylprop-2-enal///(2E)-3-(4-methoxyphenyl)-2-methylprop-2-enal///2-Propenal, 3-(4-methoxyphenyl)-2-methyl-, (2E)-///UNII-H6R7854MQE component BNBBFUJNMYQYLA-VQHVLOKHSA-N",null,10416,{"$nulls":3},"C11H12O2","HMDB37145","http://www.hmdb.ca/metabolites/HMDB37145",null,"InChI=1S/C11H12O2/c1-9(8-12)7-10-3-5-11(13-2)6-4-10/h3-8H,1-2H3/b9-7+","BNBBFUJNMYQYLA-VQHVLOKHSA-N",{"$nulls":6},176.083729624,"4'Methoxy-2-methylcinnamaldehyde","InChI=1S/C11H12O2/c1-9(8-12)7-10-3-5-11(13-2)6-4-10/h3-8H,1-2H3","BNBBFUJNMYQYLA-UHFFFAOYSA-N","InChI=1S/C11H12O2/c1-9(8-12)7-10-3-5-11(13-2)6-4-10/h3-8H,1-2H3/b9-7+","BNBBFUJNMYQYLA-VQHVLOKHSA-N",0,1,0,5388696,"http://pubchem.ncbi.nlm.nih.gov/compound/5388696","hmdb","4'Methoxy-2-methylcinnamaldehyde///3-(4-methoxyphenyl)-2-methylprop-2-enal///alpha-Methyl-4-methoxycinnamaldehyde///2-Methyl-3-(4-methoxyphenyl)-2-propenal///3-(4-Methoxyphenyl)-2-methyl-2-propenal///UNII-H1074TK90F///FEMA No. 3182///2-Propenal, 3-(4-methoxyphenyl)-2-methyl-///alpha-Methylmethoxycinnamic aldehyde///p-Methoxy-alpha-methylcinnamaldehyde///EINECS 265-737-4///alpha-Methyl p-methoxy cinnamic aldehyde///Cinnamaldehyde, p-methoxy-alpha-methyl-///3-(p-Methoxyphenyl)-2-methyl-2-propenal///65405-67-6///NSC638172///3-(4-Methoxyphenyl)-2-methylacrylaldehyde///AC1NTUET///AC1Q6PHO///2-Propenal, 3-(4-methoxyphenyl)-2-methyl-, (E)-///SCHEMBL3071941///H1074TK90F///75101-99-4///NSC22285///AR-1E7032///NSC-22285///ZINC16957493///2-Methyl-3-(4-methoxyphenyl)propenal///AKOS022342150///p-Methoxy-.alpha.-methylcinnamaldehyde///NE36998///NSC-638172///AK211108///OR138123///.alpha.-Methyl p-methoxy cinnamic aldehyde///2-((E)-4-Methoxybenzylidene)propan-1-al///LS-179917///(E)-3-(4-methoxyphenyl)-2-methylprop-2-enal///(2E)-3-(4-methoxyphenyl)-2-methylprop-2-enal///2-Propenal, 3-(4-methoxyphenyl)-2-methyl-, (2E)-///UNII-H6R7854MQE component BNBBFUJNMYQYLA-VQHVLOKHSA-N",null,455,"ND","GenotypeAN2",-156575654.827,41349797.6228,-3.78661236158,0.00683303590279,"194.0451@2.86",0.0439132948079,2.86]
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hydrochloride ((+)-(R)-salsoline)",null,150472,{"$nulls":3},"C11H15NO2",{"$nulls":3},"InChI=1S/C11H15NO2/c1-7-9-6-11(14-2)10(13)5-8(9)3-4-12-7/h5-7,12-13H,3-4H2,1-2H3/t7-/m1/s1","YTPRLBGPGZHUPD-SSDOTTSWSA-N",{"$nulls":6},193.11027872,"UNII-9Q83ETU10C","InChI=1S/C11H15NO2/c1-7-9-6-11(14-2)10(13)5-8(9)3-4-12-7/h5-7,12-13H,3-4H2,1-2H3","YTPRLBGPGZHUPD-UHFFFAOYSA-N","InChI=1S/C11H15NO2/c1-7-9-6-11(14-2)10(13)5-8(9)3-4-12-7/h5-7,12-13H,3-4H2,1-2H3/t7-/m1/s1","YTPRLBGPGZHUPD-SSDOTTSWSA-N",0,1,0,40010,"http://pubchem.ncbi.nlm.nih.gov/compound/40010","enzo","UNII-9Q83ETU10C///CHEMBL544010///D-Salsoline///(R)-salsoline///(+-)-Salsoline///Salsoline, (+-)-///(+)-(R)-Salsoline///9Q83ETU10C///AC1L22W0///SCHEMBL4285002///CHEMBL1192723///STOCK1N-04891///101467-40-7///ZINC3683318///BDBM50014641///CCG-208604///AJ-45334///(1R)-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol///6-Isoquinolinol, 1,2,3,4-tetrahydro-7-methoxy-1-methyl-, (1R)-///6-Isoquinolinol, 1,2,3,4-tetrahydro-7-methoxy-1-methyl-, (R)-///7-Methoxy-1-methyl-1,2,3,4-tetrahydro-isoquinolin-6-ol; hydrochloride ((+)-(R)-salsoline)",null,4625,"ND","GenotypeAN2",609346.29375,130005.946132,4.68706479882,2.24219576943E-3,"194.1179@1.29",0.0198283099882,1.29]
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'positive')","[(53.039558410644531, 32106.728515625), (54.034843444824219, 13371.1494140625), (55.018856048583984, 12248.0751953125), (56.965770721435547, 6958.580078125), (65.039505004882812, 62391.375), (65.464271545410156, 5738.1962890625), (67.042587280273438, 124315.296875), (68.026458740234375, 5894.251953125), (72.977531433105469, 6762.49365234375), (74.060890197753906, 331400.25), (78.034652709960938, 30191.447265625), (79.054939270019531, 10408.2255859375), (80.013702392578125, 7673.54052734375), (80.050346374511719, 34038.4609375), (81.034194946289062, 7864.7626953125), (82.029533386230469, 40258.64453125), (82.065582275390625, 7536.8125), (89.060203552246094, 6273.97021484375), (91.054962158203125, 105509.671875), (92.0501708984375, 11167.591796875), (92.05816650390625, 7371.5087890625), (93.070541381835938, 218596.890625), (94.041481018066406, 7625.84033203125), (95.037376403808594, 33730.8359375), (95.049827575683594, 96590.7265625), (96.021202087402344, 14877.2958984375), (97.416946411132812, 6387.1416015625), (103.05474853515625, 156003.796875), (105.07034301757812, 89655.4765625), (106.00569915771484, 9376.650390625), (106.02926635742188, 98984.328125), (106.07366943359375, 12609.2109375), (107.04944610595703, 11289.7392578125), (108.02166748046875, 8598.60546875), (108.04505920410156, 40665.38671875), (110.02414703369141, 112228.1953125), (110.06066131591797, 70750.1171875), (111.04473114013672, 54564.15234375), (115.05419921875, 12747.998046875), (117.03382110595703, 6940.75390625), (118.06526947021484, 8362.9130859375), (121.06516265869141, 1317979.0), (122.02391052246094, 33398.9375), (122.06038665771484, 25601.240234375), (122.06854248046875, 35414.43359375), (123.03159332275391, 54136.16015625), (123.04459381103516, 14821.376953125), (124.01596832275391, 13941.49609375), (130.06596374511719, 6435.0029296875), (131.04933166503906, 7703.4326171875), (133.0653076171875, 65097.625), (134.02392578125, 138176.890625), (134.068603515625, 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471735.03125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IPWKGIFRRBGCJO-QWWZWVQMSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00431293267537,"IPWKGIFRRBGCJO-QWWZWVQMSA-N",50308,"CHEBI:60467","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60467","A dipeptide comprising D-serine with a D-alanyl residue attached to the alpha-nitrogen.","C6H12N2O4",{"$nulls":3},"InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,4-/m1/s1","IPWKGIFRRBGCJO-QWWZWVQMSA-N",{"$nulls":5},"CPD-12249",176.079706864,"D-alanyl-D-serine","InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)","IPWKGIFRRBGCJO-UHFFFAOYSA-N","InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,4-/m1/s1","IPWKGIFRRBGCJO-QWWZWVQMSA-N",0,1,0,1549438,"http://pubchem.ncbi.nlm.nih.gov/compound/1549438","chebi///metacyc","D-alanyl-D-serine///ZINC01575552///AC1LU86Q///CHEBI:60390///CJ-24832///N-[(2R)-2-azaniumylpropanoyl]-D-serinate///(2R)-2-[[(2R)-2-azaniumylpropanoyl]amino]-3-hydroxypropanoate",null,50308,"CHEBI:60467","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60467","A dipeptide comprising D-serine with a D-alanyl residue attached to the alpha-nitrogen.","C6H12N2O4",{"$nulls":3},"InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,4-/m1/s1","IPWKGIFRRBGCJO-QWWZWVQMSA-N",{"$nulls":5},"CPD-12249",176.079706864,"D-alanyl-D-serine","InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)","IPWKGIFRRBGCJO-UHFFFAOYSA-N","InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,4-/m1/s1","IPWKGIFRRBGCJO-QWWZWVQMSA-N",0,1,0,1549438,"http://pubchem.ncbi.nlm.nih.gov/compound/1549438","chebi///metacyc","D-alanyl-D-serine///ZINC01575552///AC1LU86Q///CHEBI:60390///CJ-24832///N-[(2R)-2-azaniumylpropanoyl]-D-serinate///(2R)-2-[[(2R)-2-azaniumylpropanoyl]amino]-3-hydroxypropanoate",null,455,"ND","GenotypeAN2",-156575654.827,41349797.6228,-3.78661236158,0.00683303590279,"194.0451@2.86",0.0439132948079,2.86]
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(97.416946411132812, 6387.1416015625), (103.05474853515625, 156003.796875), (105.07034301757812, 89655.4765625), (106.00569915771484, 9376.650390625), (106.02926635742188, 98984.328125), (106.07366943359375, 12609.2109375), (107.04944610595703, 11289.7392578125), (108.02166748046875, 8598.60546875), (108.04505920410156, 40665.38671875), (110.02414703369141, 112228.1953125), (110.06066131591797, 70750.1171875), (111.04473114013672, 54564.15234375), (115.05419921875, 12747.998046875), (117.03382110595703, 6940.75390625), (118.06526947021484, 8362.9130859375), (121.06516265869141, 1317979.0), (122.02391052246094, 33398.9375), (122.06038665771484, 25601.240234375), (122.06854248046875, 35414.43359375), (123.03159332275391, 54136.16015625), (123.04459381103516, 14821.376953125), (124.01596832275391, 13941.49609375), (130.06596374511719, 6435.0029296875), (131.04933166503906, 7703.4326171875), (133.0653076171875, 65097.625), (134.02392578125, 138176.890625), (134.068603515625, 11082.900390625), (136.03956604003906, 118863.0859375), (136.07612609863281, 31849.728515625), (138.05525207519531, 121846.28125), (140.03456115722656, 7244.00390625), (145.02784729003906, 6445.8291015625), (146.06015014648438, 10077.4609375), (148.07614135742188, 9003.3916015625), (149.06040954589844, 12609.0), (150.05537414550781, 8933.701171875), (151.02664184570312, 1408202.0), (152.03010559082031, 65122.9375), (161.060302734375, 62922.73828125), (162.06361389160156, 22558.41796875), (164.03446960449219, 202755.078125), (166.05014038085938, 998915.3125), (167.05351257324219, 37305.3046875), (169.03712463378906, 161704.234375), (176.03440856933594, 37433.40625), (177.05339050292969, 7032.93310546875), (179.02153015136719, 280794.34375), (180.02555847167969, 8595.248046875), (193.087158203125, 10775.3935546875), (194.04510498046875, 471735.03125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XYABHURTMBEOGW-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.32820616772E-3,"XYABHURTMBEOGW-UHFFFAOYSA-N",144986,{"$nulls":3},"C10H12N2O",{"$nulls":3},"InChI=1S/C10H12N2O/c1-10(2)7-13-9(12-10)8-4-3-5-11-6-8/h3-6H,7H2,1-2H3","XYABHURTMBEOGW-UHFFFAOYSA-N",{"$nulls":6},176.094963004,"68981-86-2","InChI=1S/C10H12N2O/c1-10(2)7-13-9(12-10)8-4-3-5-11-6-8/h3-6H,7H2,1-2H3","XYABHURTMBEOGW-UHFFFAOYSA-N","InChI=1S/C10H12N2O/c1-10(2)7-13-9(12-10)8-4-3-5-11-6-8/h3-6H,7H2,1-2H3","XYABHURTMBEOGW-UHFFFAOYSA-N",0,1,0,2736129,"http://pubchem.ncbi.nlm.nih.gov/compound/2736129","gnps","68981-86-2///4,5-Dihydro-4,4-dimethyl-2-(3-pyridyl)oxazole///4,5-Dihydro-4,4-dimethyl-2-(pyrid-3-yl)oxazole///SBB058941///4,4-dimethyl-2-pyridin-3-yl-5H-1,3-oxazole///3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)pyridine///4,4-dimethyl-2-(pyridin-3-yl)-4,5-dihydrooxazole///3-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)pyridine///4,4-dimethyl-2-(3-pyridyl)-1,3-oxazoline///ZINC00164923///PubChem8698///AC1MC4W6///SCHEMBL2200687///CTK2F2720///ZINC164923///8173AE///AKOS000279359///MCULE-4811341439///PS-3151///VO10047///AK393286///HE001726///KB-86815///ZB008373///4,4-dimethyl-2-(3-pyridinyl)-5H-oxazole///DB-004127///2-(3-Pyridinyl)-4,4-dimethyl-2-oxazoline///FT-0613633///FT-0616646///ST51043282///A836301///3-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)pyridine///I14-3928///Pyridine,3-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)///Pyridine, 3-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)-///3-(4,4-Dimethyl-4,5-dihydro-1,3-oxazol-2-yl) pyridine",null,144986,{"$nulls":3},"C10H12N2O",{"$nulls":3},"InChI=1S/C10H12N2O/c1-10(2)7-13-9(12-10)8-4-3-5-11-6-8/h3-6H,7H2,1-2H3","XYABHURTMBEOGW-UHFFFAOYSA-N",{"$nulls":6},176.094963004,"68981-86-2","InChI=1S/C10H12N2O/c1-10(2)7-13-9(12-10)8-4-3-5-11-6-8/h3-6H,7H2,1-2H3","XYABHURTMBEOGW-UHFFFAOYSA-N","InChI=1S/C10H12N2O/c1-10(2)7-13-9(12-10)8-4-3-5-11-6-8/h3-6H,7H2,1-2H3","XYABHURTMBEOGW-UHFFFAOYSA-N",0,1,0,2736129,"http://pubchem.ncbi.nlm.nih.gov/compound/2736129","gnps","68981-86-2///4,5-Dihydro-4,4-dimethyl-2-(3-pyridyl)oxazole///4,5-Dihydro-4,4-dimethyl-2-(pyrid-3-yl)oxazole///SBB058941///4,4-dimethyl-2-pyridin-3-yl-5H-1,3-oxazole///3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)pyridine///4,4-dimethyl-2-(pyridin-3-yl)-4,5-dihydrooxazole///3-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)pyridine///4,4-dimethyl-2-(3-pyridyl)-1,3-oxazoline///ZINC00164923///PubChem8698///AC1MC4W6///SCHEMBL2200687///CTK2F2720///ZINC164923///8173AE///AKOS000279359///MCULE-4811341439///PS-3151///VO10047///AK393286///HE001726///KB-86815///ZB008373///4,4-dimethyl-2-(3-pyridinyl)-5H-oxazole///DB-004127///2-(3-Pyridinyl)-4,4-dimethyl-2-oxazoline///FT-0613633///FT-0616646///ST51043282///A836301///3-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)pyridine///I14-3928///Pyridine,3-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)///Pyridine, 3-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)-///3-(4,4-Dimethyl-4,5-dihydro-1,3-oxazol-2-yl) pyridine",null,455,"ND","GenotypeAN2",-156575654.827,41349797.6228,-3.78661236158,0.00683303590279,"194.0451@2.86",0.0439132948079,2.86]
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(66.984100341796875, 17440.373046875), (67.042488098144531, 501756.09375), (67.055252075195312, 174434.4375), (68.050498962402344, 42555.84765625), (71.616477966308594, 19801.650390625), (78.034492492675781, 176532.90625), (79.018478393554688, 28939.861328125), (79.042243957519531, 23874.83203125), (80.014144897460938, 22740.701171875), (80.026504516601562, 23415.02734375), (80.049827575683594, 25184.576171875), (82.065925598144531, 259030.40625), (90.034393310546875, 32662.41796875), (92.050140380859375, 43772.92578125), (95.037155151367188, 1959085.5), (95.049690246582031, 2374811.25), (96.053253173828125, 41410.83984375), (98.036827087402344, 24063.12890625), (106.02921295166016, 463529.34375), (107.03710174560547, 721220.875), (108.02094268798828, 40343.16796875), (108.04520416259766, 28973.033203125), (109.05237579345703, 30126.484375), (110.06047058105469, 6497274.5), (111.04457092285156, 90298.9453125), (111.06377410888672, 199449.171875), (119.036865234375, 49201.54296875), (120.04471588134766, 292538.375), (121.05278015136719, 153870.5625), (122.06035614013672, 598421.6875), (123.04433441162109, 399892.21875), (124.03900146484375, 31966.626953125), (134.0238037109375, 684991.0), (135.03132629394531, 94581.6171875), (136.03959655761719, 112752.984375), (138.05516052246094, 496759.28125), (141.05445861816406, 28125.41015625), (149.04731750488281, 3008040.25), (150.01853942871094, 209455.046875), (150.05120849609375, 124989.46875), (151.02659606933594, 835133.25), (165.04237365722656, 136602.296875), (166.05007934570312, 3158278.75), (167.05531311035156, 190771.53125), (177.04220581054688, 37276.79296875), (177.05622863769531, 21502.494140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YFTGOBNOJKXZJC-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0223827187268,"YFTGOBNOJKXZJC-UHFFFAOYSA-N",147012,"CHEBI:20515///CHEBI:2003///CHEBI:16875","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:20515///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2003///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16875","A dihydroxyindole that is indole-2-carboxylic acid substituted by hydroxy groups at positions 5 and 6.","C9H7NO4","HMDB01253","http://www.hmdb.ca/metabolites/HMDB01253",null,"InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)","YFTGOBNOJKXZJC-UHFFFAOYSA-N",null,"C04185","http://www.genome.jp/dbget-bin/www_bget?C04185",null,null,"56-DIHYDROXYINDOLE-2-CARBOXYLATE",193.037507704,"5,6-Dihydroxy-1H-indole-2-carboxylic acid","InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)","YFTGOBNOJKXZJC-UHFFFAOYSA-N","InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)","YFTGOBNOJKXZJC-UHFFFAOYSA-N",0,1,0,119405,"http://pubchem.ncbi.nlm.nih.gov/compound/119405","chebi///wikidata///metacyc///hmdb","5,6-Dihydroxy-1H-indole-2-carboxylic acid///4790-08-3///5,6-dihydroxyindole-2-carboxylic acid///DHICA///DHI2C///5,6-Dhica///5,6-Dihydroxy-2-indolecarboxylic acid///5,6-dihydroxy-2-indolylcarboxylic acid///5,6-dihydroxyindole-2-carboxylate///CHEBI:2003///CHEMBL267855///1H-Indole-2-carboxylic acid, 5,6-dihydroxy-///AC1L3ORB///AC1Q5UQ0///SCHEMBL49512///2-Carboxy-5,6-dihydroxyindole///5,6-Dihydroxy-2-carboxyindole///CTK1D7627///HMDB01253///YFTGOBNOJKXZJC-UHFFFAOYSA-N///ZINC901972///5,6-Dihydroxy-2-indolecarboxylate///5,6-Dihydroxy-2-indolylcarboxylate///ANW-67796///AR-1G6179///BDBM50420376///MFCD02181103///AKOS006279100///CS16586///AJ-24394///AK-82154///HE272221///5,6-dihydroxy-1H-indole-2-carboxylicacid///KB-123983///ST2405965///TC-156541///4CH-017168///FT-0660760///FT-0660770///FT-0667118///1H-Indole-2-carboxylicacid, 5,6-dihydroxy-///C04185",null,147012,"CHEBI:20515///CHEBI:2003///CHEBI:16875","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:20515///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2003///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16875","A dihydroxyindole that is indole-2-carboxylic acid substituted by hydroxy groups at positions 5 and 6.","C9H7NO4","HMDB01253","http://www.hmdb.ca/metabolites/HMDB01253",null,"InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)","YFTGOBNOJKXZJC-UHFFFAOYSA-N",null,"C04185","http://www.genome.jp/dbget-bin/www_bget?C04185",null,null,"56-DIHYDROXYINDOLE-2-CARBOXYLATE",193.037507704,"5,6-Dihydroxy-1H-indole-2-carboxylic acid","InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)","YFTGOBNOJKXZJC-UHFFFAOYSA-N","InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)","YFTGOBNOJKXZJC-UHFFFAOYSA-N",0,1,0,119405,"http://pubchem.ncbi.nlm.nih.gov/compound/119405","chebi///wikidata///metacyc///hmdb","5,6-Dihydroxy-1H-indole-2-carboxylic acid///4790-08-3///5,6-dihydroxyindole-2-carboxylic acid///DHICA///DHI2C///5,6-Dhica///5,6-Dihydroxy-2-indolecarboxylic acid///5,6-dihydroxy-2-indolylcarboxylic acid///5,6-dihydroxyindole-2-carboxylate///CHEBI:2003///CHEMBL267855///1H-Indole-2-carboxylic acid, 5,6-dihydroxy-///AC1L3ORB///AC1Q5UQ0///SCHEMBL49512///2-Carboxy-5,6-dihydroxyindole///5,6-Dihydroxy-2-carboxyindole///CTK1D7627///HMDB01253///YFTGOBNOJKXZJC-UHFFFAOYSA-N///ZINC901972///5,6-Dihydroxy-2-indolecarboxylate///5,6-Dihydroxy-2-indolylcarboxylate///ANW-67796///AR-1G6179///BDBM50420376///MFCD02181103///AKOS006279100///CS16586///AJ-24394///AK-82154///HE272221///5,6-dihydroxy-1H-indole-2-carboxylicacid///KB-123983///ST2405965///TC-156541///4CH-017168///FT-0660760///FT-0660770///FT-0667118///1H-Indole-2-carboxylicacid, 5,6-dihydroxy-///C04185",null,455,"ND","GenotypeAN2",-156575654.827,41349797.6228,-3.78661236158,0.00683303590279,"194.0451@2.86",0.0439132948079,2.86]
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description","C11H12O2",{"$nulls":3},"InChI=1S/C11H12O2/c12-11-7-6-10(13-11)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2","OJKCYERWEGKEIS-UHFFFAOYSA-N",{"$nulls":6},176.083729624,"Untitled","InChI=1S/C11H12O2/c12-11-7-6-10(13-11)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2","OJKCYERWEGKEIS-UHFFFAOYSA-N","InChI=1S/C11H12O2/c12-11-7-6-10(13-11)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2","OJKCYERWEGKEIS-UHFFFAOYSA-N",0,0,0,{"$nulls":5},195317,null,null,"No description","C11H12O2",{"$nulls":3},"InChI=1S/C11H12O2/c12-11-7-6-10(13-11)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2","OJKCYERWEGKEIS-UHFFFAOYSA-N",{"$nulls":6},176.083729624,"Untitled","InChI=1S/C11H12O2/c12-11-7-6-10(13-11)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2","OJKCYERWEGKEIS-UHFFFAOYSA-N","InChI=1S/C11H12O2/c12-11-7-6-10(13-11)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2","OJKCYERWEGKEIS-UHFFFAOYSA-N",0,0,0,{"$nulls":5},10792,"ND","GenotypeAN2",719265.060258,246222.635698,2.92119795656,0.0223019450111,"193.6221@6.90",0.0969129141659,6.9]
[194,2.1151368,1776629.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039463043212891, 13196.6591796875), (53.227363586425781, 1548.895263671875), (54.744220733642578, 1622.854248046875), (55.018806457519531, 2190.302001953125), (55.935272216796875, 3153.96240234375), (56.965576171875, 1930.021484375), (57.78558349609375, 2304.95166015625), (58.707099914550781, 1778.9716796875), (58.739734649658203, 1494.7890625), (65.039566040039062, 2814.53564453125), (72.081787109375, 1708.799072265625), (72.937973022460938, 2188.04150390625), (73.029266357421875, 2409.262939453125), (74.060882568359375, 95776.515625), (79.054939270019531, 2002.8701171875), (89.039085388183594, 3302.8701171875), (91.05499267578125, 45770.90625), (93.070556640625, 75253.015625), (93.418472290039062, 1637.88818359375), (95.049797058105469, 24969.263671875), (103.05484771728516, 50865.5390625), (104.05780792236328, 2490.787353515625), (105.07033538818359, 12406.919921875), (107.04963684082031, 4418.7333984375), (110.06055450439453, 19189.681640625), (110.97563171386719, 2986.816650390625), (115.05478668212891, 1666.7545166015625), (117.03400421142578, 8182.76953125), (118.06562805175781, 4810.78564453125), (120.41156005859375, 2197.5146484375), (121.065185546875, 423924.375), (122.06082916259766, 2864.45068359375), (122.06867980957031, 12979.9189453125), (123.04438781738281, 4471.830078125), (128.98648071289062, 9022.8310546875), (133.06509399414062, 7480.44580078125), (135.03080749511719, 2075.985107421875), (135.04399108886719, 2130.458740234375), (136.07627868652344, 11015.498046875), (138.05502319335938, 7444.9296875), (138.06602478027344, 2801.361083984375), (141.05509948730469, 9855.2431640625), (145.02850341796875, 9500.29296875), (146.99649047851562, 4140.166015625), (148.07557678222656, 3778.686279296875), (149.06025695800781, 16731.322265625), (150.05502319335938, 14631.2724609375), (151.02665710449219, 40144.359375), (152.10652160644531, 2082.002685546875), (161.06065368652344, 7586.22900390625), (163.03921508789062, 2609.62939453125), (164.03483581542969, 9198.4091796875), (166.05027770996094, 62206.6015625), (169.03712463378906, 7411.443359375), (169.04995727539062, 6877.72412109375), (177.05528259277344, 7702.32666015625), (177.10063171386719, 2641.3193359375), (179.021484375, 8068.16748046875), (193.06146240234375, 7512.5615234375), (194.04464721679688, 16983.529296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PSYHRZCRICXGJJ-WQLSENKSSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00773738212652,"PSYHRZCRICXGJJ-WQLSENKSSA-N",96496,"CHEBI:77433","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:77433","A nitrone that is the N-oxido derivative of 4-[(tert-butylimino)methyl]phenol.","C11H15NO2",{"$nulls":3},"InChI=1S/C11H15NO2/c1-11(2,3)12(14)8-9-4-6-10(13)7-5-9/h4-8,13H,1-3H3/b12-8-","PSYHRZCRICXGJJ-WQLSENKSSA-N",{"$nulls":6},193.11027872,"alpha-(4-hydroxyphenyl)-N-tert-butylnitrone","InChI=1S/C11H15NO2/c1-11(2,3)12(14)8-9-4-6-10(13)7-5-9/h4-8,13H,1-3H3","PSYHRZCRICXGJJ-UHFFFAOYSA-N","InChI=1S/C11H15NO2/c1-11(2,3)12(14)8-9-4-6-10(13)7-5-9/h4-8,13H,1-3H3/b12-8-","PSYHRZCRICXGJJ-WQLSENKSSA-N",0,1,0,null,null,"chebi","4-OH-PBN///4-hydroxyphenyl-N-tert-butylnitrone",null,96496,"CHEBI:77433","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:77433","A nitrone that is the N-oxido derivative of 4-[(tert-butylimino)methyl]phenol.","C11H15NO2",{"$nulls":3},"InChI=1S/C11H15NO2/c1-11(2,3)12(14)8-9-4-6-10(13)7-5-9/h4-8,13H,1-3H3/b12-8-","PSYHRZCRICXGJJ-WQLSENKSSA-N",{"$nulls":6},193.11027872,"alpha-(4-hydroxyphenyl)-N-tert-butylnitrone","InChI=1S/C11H15NO2/c1-11(2,3)12(14)8-9-4-6-10(13)7-5-9/h4-8,13H,1-3H3","PSYHRZCRICXGJJ-UHFFFAOYSA-N","InChI=1S/C11H15NO2/c1-11(2,3)12(14)8-9-4-6-10(13)7-5-9/h4-8,13H,1-3H3/b12-8-","PSYHRZCRICXGJJ-WQLSENKSSA-N",0,1,0,null,null,"chebi","4-OH-PBN///4-hydroxyphenyl-N-tert-butylnitrone",null,4625,"ND","GenotypeAN2",609346.29375,130005.946132,4.68706479882,2.24219576943E-3,"194.1179@1.29",0.0198283099882,1.29]
[194,1.1258474,2305009.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.023994445800781, 2015.96240234375), (53.039634704589844, 16109.3193359375), (55.935245513916016, 8044.67138671875), (56.965629577636719, 2216.033935546875), (59.050148010253906, 1865.388671875), (70.033287048339844, 1795.983154296875), (72.937957763671875, 2491.94873046875), (74.060920715332031, 146152.53125), (76.7667236328125, 2086.765625), (78.919548034667969, 1758.5767822265625), (79.0550537109375, 2703.2822265625), (84.960807800292969, 1680.21826171875), (88.9534912109375, 1865.15185546875), (89.039115905761719, 3477.17578125), (90.948478698730469, 4004.6455078125), (91.054962158203125, 58091.79296875), (93.070564270019531, 96930.0703125), (95.0496826171875, 21498.6640625), (103.05487823486328, 66570.84375), (104.05809783935547, 1846.749755859375), (105.07041168212891, 9380.71484375), (107.04953765869141, 3830.132080078125), (110.06047058105469, 11209.8154296875), (117.03369903564453, 7617.876953125), (118.04225158691406, 1766.0535888671875), (121.06520843505859, 633084.125), (122.06090545654297, 4572.76708984375), (122.06867980957031, 16815.1484375), (123.94658660888672, 1799.6671142578125), (127.99940490722656, 1728.0819091796875), (132.61685180664062, 1779.0921630859375), (133.06486511230469, 8703.6005859375), (138.05534362792969, 3674.711669921875), (145.0289306640625, 8378.673828125), (146.96223449707031, 2947.156494140625), (147.99021911621094, 4075.6181640625), (149.05986022949219, 22331.697265625), (150.05476379394531, 2447.656494140625), (151.02630615234375, 3130.29052734375), (161.05967712402344, 2493.163330078125), (166.05038452148438, 26225.134765625), (176.98220825195312, 2056.216064453125), (177.05516052246094, 12348.990234375), (194.04460144042969, 7404.9599609375), (194.08177185058594, 3649.704833984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IPWKGIFRRBGCJO-QWWZWVQMSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.010331622697,"IPWKGIFRRBGCJO-QWWZWVQMSA-N",50308,"CHEBI:60467","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60467","A dipeptide comprising D-serine with a D-alanyl residue attached to the alpha-nitrogen.","C6H12N2O4",{"$nulls":3},"InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,4-/m1/s1","IPWKGIFRRBGCJO-QWWZWVQMSA-N",{"$nulls":5},"CPD-12249",176.079706864,"D-alanyl-D-serine","InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)","IPWKGIFRRBGCJO-UHFFFAOYSA-N","InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,4-/m1/s1","IPWKGIFRRBGCJO-QWWZWVQMSA-N",0,1,0,1549438,"http://pubchem.ncbi.nlm.nih.gov/compound/1549438","chebi///metacyc","D-alanyl-D-serine///ZINC01575552///AC1LU86Q///CHEBI:60390///CJ-24832///N-[(2R)-2-azaniumylpropanoyl]-D-serinate///(2R)-2-[[(2R)-2-azaniumylpropanoyl]amino]-3-hydroxypropanoate",null,50308,"CHEBI:60467","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60467","A dipeptide comprising D-serine with a D-alanyl residue attached to the alpha-nitrogen.","C6H12N2O4",{"$nulls":3},"InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,4-/m1/s1","IPWKGIFRRBGCJO-QWWZWVQMSA-N",{"$nulls":5},"CPD-12249",176.079706864,"D-alanyl-D-serine","InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)","IPWKGIFRRBGCJO-UHFFFAOYSA-N","InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,4-/m1/s1","IPWKGIFRRBGCJO-QWWZWVQMSA-N",0,1,0,1549438,"http://pubchem.ncbi.nlm.nih.gov/compound/1549438","chebi///metacyc","D-alanyl-D-serine///ZINC01575552///AC1LU86Q///CHEBI:60390///CJ-24832///N-[(2R)-2-azaniumylpropanoyl]-D-serinate///(2R)-2-[[(2R)-2-azaniumylpropanoyl]amino]-3-hydroxypropanoate",null,10792,"ND","GenotypeAN2",719265.060258,246222.635698,2.92119795656,0.0223019450111,"193.6221@6.90",0.0969129141659,6.9]
[194,1.3006353,2955217.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.509174346923828, 1417.7984619140625), (53.039627075195312, 20976.857421875), (55.018894195556641, 2849.785400390625), (55.935306549072266, 4875.6669921875), (56.965686798095703, 2847.8994140625), (59.945232391357422, 1793.08984375), (63.691661834716797, 2033.4449462890625), (65.039764404296875, 2239.852783203125), (66.413810729980469, 1787.0733642578125), (72.938072204589844, 3799.6884765625), (74.0609130859375, 210157.703125), (79.054985046386719, 2827.899169921875), (84.960159301757812, 1958.72021484375), (89.039413452148438, 2723.7099609375), (90.948532104492188, 2604.562744140625), (91.054977416992188, 79055.765625), (93.070587158203125, 142809.453125), (94.073417663574219, 1972.77099609375), (95.049819946289062, 20047.705078125), (97.866340637207031, 1895.0205078125), (98.500137329101562, 1760.8021240234375), (103.05484771728516, 95894.2734375), (105.045654296875, 3272.55029296875), (105.07028198242188, 9164.80078125), (107.04983520507812, 7919.65185546875), (109.92518615722656, 1862.04931640625), (110.06058502197266, 10428.7578125), (116.30667877197266, 1863.46533203125), (117.03407287597656, 3181.513671875), (121.06522369384766, 870158.4375), (122.06845092773438, 24937.8125), (123.18623352050781, 1945.414306640625), (133.06544494628906, 7301.55419921875), (138.05496215820312, 2604.477783203125), (145.02871704101562, 4323.71533203125), (147.99040222167969, 4399.28125), (149.05984497070312, 26113.193359375), (150.05534362792969, 3940.0146484375), (151.02691650390625, 3731.713134765625), (161.06057739257812, 7087.50830078125), (163.03889465332031, 2671.4599609375), (166.05012512207031, 21280.2890625), (170.97467041015625, 2068.79248046875), (176.98307800292969, 14425.4306640625), (177.05500793457031, 10390.87109375), (194.04420471191406, 2304.76318359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HUIYGGQINIVDNW-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.39239267465E-3,"HUIYGGQINIVDNW-UHFFFAOYSA-N",44789,"CHEBI:86192","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86192","A benzoate ester obtained by formal condensation of the carboxy group of anthranilic acid with the hydroxy group of butanol. Found in several fruit species, it is used as a flavouring and fragrance agent and also exhibits insect repellent properties.","C11H15NO2","HMDB36906","http://www.hmdb.ca/metabolites/HMDB36906",null,"InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h4-7H,2-3,8,12H2,1H3","HUIYGGQINIVDNW-UHFFFAOYSA-N",{"$nulls":6},193.11027872,"BUTYL ANTHRANILATE","InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h4-7H,2-3,8,12H2,1H3","HUIYGGQINIVDNW-UHFFFAOYSA-N","InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h4-7H,2-3,8,12H2,1H3","HUIYGGQINIVDNW-UHFFFAOYSA-N",0,1,0,24433,"http://pubchem.ncbi.nlm.nih.gov/compound/24433","chebi///hmdb","BUTYL ANTHRANILATE///Butyl 2-aminobenzoate///7756-96-9///n-Butyl anthranilate///Butyl O-aminobenzoate///n-Butyl o-aminobenzoate///Anthranilic acid, butyl ester///Benzoic acid, 2-amino-, butyl ester///2-Aminobenzoic acid butyl ester///anthranilic acid n-butyl ester///UNII-73DAT3M81O///2-Amino-Benzoicacid butylester///FEMA No. 2181///CCRIS 4759///CHEBI:86192///2-Aminobenzoic acid, butyl ester///HUIYGGQINIVDNW-UHFFFAOYSA-N///EINECS 231-816-7///NSC 406509///AI3-03442///Anthranilic acid, butyl ester (6CI,7CI,8CI)///ACMC-209pas///AC1L2NFN///AC1Q2XAG///Butyl 2-aminobenzoate #///DSSTox_CID_4683///DSSTox_RID_77498///Anthranilic Acid Butyl Ester///DSSTox_GSID_24683///MLS001050125///SCHEMBL869504///W218103_ALDRICH///Anthranilic acid, n-butylester///73DAT3M81O///CHEMBL1558498///CTK5E4653///ZINC1599253///Benzoic acid, 2-amino-,butyl ester///Tox21_201173///ANW-37058///NSC406509///SBB072416///STL453571///ZINC01599253///AKOS009165502///LS-1720///MCULE-7025055342///NSC-406509///NCGC00091623-01///NCGC00091623-02///NCGC00258725-01///AC-11716///AJ-27932///AK135513///CJ-25692///KB-87186///OR012001///OR340347///SMR001216579///CAS-7756-96-9///DB-022993///TR-024773///A0498///FT-0622415///FT-0694876///R1650///ST45028145///ST51041865///X4416///A19167///W-104308///I14-27012",null,44789,"CHEBI:86192","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86192","A benzoate ester obtained by formal condensation of the carboxy group of anthranilic acid with the hydroxy group of butanol. Found in several fruit species, it is used as a flavouring and fragrance agent and also exhibits insect repellent properties.","C11H15NO2","HMDB36906","http://www.hmdb.ca/metabolites/HMDB36906",null,"InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h4-7H,2-3,8,12H2,1H3","HUIYGGQINIVDNW-UHFFFAOYSA-N",{"$nulls":6},193.11027872,"BUTYL ANTHRANILATE","InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h4-7H,2-3,8,12H2,1H3","HUIYGGQINIVDNW-UHFFFAOYSA-N","InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h4-7H,2-3,8,12H2,1H3","HUIYGGQINIVDNW-UHFFFAOYSA-N",0,1,0,24433,"http://pubchem.ncbi.nlm.nih.gov/compound/24433","chebi///hmdb","BUTYL ANTHRANILATE///Butyl 2-aminobenzoate///7756-96-9///n-Butyl anthranilate///Butyl O-aminobenzoate///n-Butyl o-aminobenzoate///Anthranilic acid, butyl ester///Benzoic acid, 2-amino-, butyl ester///2-Aminobenzoic acid butyl ester///anthranilic acid n-butyl ester///UNII-73DAT3M81O///2-Amino-Benzoicacid butylester///FEMA No. 2181///CCRIS 4759///CHEBI:86192///2-Aminobenzoic acid, butyl ester///HUIYGGQINIVDNW-UHFFFAOYSA-N///EINECS 231-816-7///NSC 406509///AI3-03442///Anthranilic acid, butyl ester (6CI,7CI,8CI)///ACMC-209pas///AC1L2NFN///AC1Q2XAG///Butyl 2-aminobenzoate #///DSSTox_CID_4683///DSSTox_RID_77498///Anthranilic Acid Butyl Ester///DSSTox_GSID_24683///MLS001050125///SCHEMBL869504///W218103_ALDRICH///Anthranilic acid, n-butylester///73DAT3M81O///CHEMBL1558498///CTK5E4653///ZINC1599253///Benzoic acid, 2-amino-,butyl ester///Tox21_201173///ANW-37058///NSC406509///SBB072416///STL453571///ZINC01599253///AKOS009165502///LS-1720///MCULE-7025055342///NSC-406509///NCGC00091623-01///NCGC00091623-02///NCGC00258725-01///AC-11716///AJ-27932///AK135513///CJ-25692///KB-87186///OR012001///OR340347///SMR001216579///CAS-7756-96-9///DB-022993///TR-024773///A0498///FT-0622415///FT-0694876///R1650///ST45028145///ST51041865///X4416///A19167///W-104308///I14-27012",null,4625,"ND","GenotypeAN2",609346.29375,130005.946132,4.68706479882,2.24219576943E-3,"194.1179@1.29",0.0198283099882,1.29]
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major species at pH 7.3.///A gamma-amino acid that is shikimic acid in which the 3- and 5-hydroxy group are replaced by oxo and amino groups respectively.","C7H9NO4",{"$nulls":3},"InChI=1S/C7H9NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,10H,1,8H2,(H,11,12)/t4-,6+/m1/s1","NTKDYXWKDJOXSZ-XINAWCOVSA-N",null,"C12108","http://www.genome.jp/dbget-bin/www_bget?C12108",null,null,"CPD-10230",171.053157768,"AminoDHS","InChI=1S/C7H9NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,10H,1,8H2,(H,11,12)","NTKDYXWKDJOXSZ-UHFFFAOYSA-N","InChI=1S/C7H9NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,10H,1,8H2,(H,11,12)/t4-,6+/m1/s1","NTKDYXWKDJOXSZ-XINAWCOVSA-N",0,1,0,443627,"http://pubchem.ncbi.nlm.nih.gov/compound/443627","chebi///metacyc","AminoDHS///5-Deoxy-5-amino-3-dehydroshikimic acid///(4S,5R)-5-amino-4-hydroxy-3-oxocyclohex-1-ene-1-carboxylic acid///5-Amino-5-deoxy-3-dehydroshikimate///AC1L9EXB///CHEBI:29514///5-amino-5-deoxy-3-dehydroshikimic acid///C12108///(4S,5R)-5-amino-4-hydroxy-3-oxocyclohexene-1-carboxylic acid",null,83710,"CHEBI:71963///CHEBI:29514","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:71963///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:29514","An amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 5-amino-5-deoxy-3-dehydroshikimic acid; major species at pH 7.3.///A gamma-amino acid that is shikimic acid in which the 3- and 5-hydroxy group are replaced by oxo and amino groups respectively.","C7H9NO4",{"$nulls":3},"InChI=1S/C7H9NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,10H,1,8H2,(H,11,12)/t4-,6+/m1/s1","NTKDYXWKDJOXSZ-XINAWCOVSA-N",null,"C12108","http://www.genome.jp/dbget-bin/www_bget?C12108",null,null,"CPD-10230",171.053157768,"AminoDHS","InChI=1S/C7H9NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,10H,1,8H2,(H,11,12)","NTKDYXWKDJOXSZ-UHFFFAOYSA-N","InChI=1S/C7H9NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,10H,1,8H2,(H,11,12)/t4-,6+/m1/s1","NTKDYXWKDJOXSZ-XINAWCOVSA-N",0,1,0,443627,"http://pubchem.ncbi.nlm.nih.gov/compound/443627","chebi///metacyc","AminoDHS///5-Deoxy-5-amino-3-dehydroshikimic acid///(4S,5R)-5-amino-4-hydroxy-3-oxocyclohex-1-ene-1-carboxylic acid///5-Amino-5-deoxy-3-dehydroshikimate///AC1L9EXB///CHEBI:29514///5-amino-5-deoxy-3-dehydroshikimic acid///C12108///(4S,5R)-5-amino-4-hydroxy-3-oxocyclohexene-1-carboxylic acid",null,455,"ND","GenotypeAN2",-156575654.827,41349797.6228,-3.78661236158,0.00683303590279,"194.0451@2.86",0.0439132948079,2.86]
[194,3.1520705,52899340,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.019161224365234, 65853.9921875), (59.06158447265625, 34383.0234375), (79.055412292480469, 161210.0625), (83.108055114746094, 31309.775390625), (91.054954528808594, 381503.5), (95.037666320800781, 36701.109375), (95.049774169921875, 852098.0), (103.05511474609375, 162657.625), (105.07039642333984, 2948339.25), (106.07373809814453, 523809.9375), (107.03721618652344, 41038.84765625), (110.06058502197266, 850447.0625), (115.00316619873047, 27168.37890625), (115.05474853515625, 539308.875), (116.05792999267578, 68858.171875), (118.04205322265625, 66031.28125), (118.91278839111328, 27960.15234375), (121.06575775146484, 35586.3671875), (122.06032562255859, 484779.78125), (123.04446411132812, 458182.4375), (131.04881286621094, 33814.03125), (133.06503295898438, 3891441.75), (134.06832885742188, 858639.625), (138.05520629882812, 434553.3125), (141.05470275878906, 114414.6328125), (142.98031616210938, 30356.669921875), (143.04966735839844, 73025.8203125), (143.06050109863281, 113632.7890625), (145.02879333496094, 111279.2109375), (151.02665710449219, 377396.625), (161.05995178222656, 7734444.0), (162.0499267578125, 67505.328125), (162.06340026855469, 1755680.0), (163.06474304199219, 35124.73828125), (164.55804443359375, 285404.625), (165.05912780761719, 67497.9765625), (166.05012512207031, 14988254.0), (167.05332946777344, 385640.71875), (170.53445434570312, 27315.5078125), (171.27099609375, 47904.390625), (177.05503845214844, 236700.3125), (193.08615112304688, 926508.5625), (193.58511352539062, 302227.0), (193.60032653808594, 48214.26953125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CXMBCXQHOXUCEO-BYPYZUCNSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0015788520949,"CXMBCXQHOXUCEO-BYPYZUCNSA-N",19297,"CHEBI:864///CHEBI:16845","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:864///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16845","The (2S)-stereoisomer of 2,3,4,5-tetrahydrodipicolinic acid.","C7H9NO4",{"$nulls":3},"InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/t4-/m0/s1","CXMBCXQHOXUCEO-BYPYZUCNSA-N",null,"C03972","http://www.genome.jp/dbget-bin/www_bget?C03972",null,null,"DELTA1-PIPERIDEINE-2-6-DICARBOXYLATE",171.053157768,"L-2,3,4,5-tetrahydrodipicolinic acid","InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)","CXMBCXQHOXUCEO-UHFFFAOYSA-N","InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/t4-/m0/s1","CXMBCXQHOXUCEO-BYPYZUCNSA-N",0,1,0,440179,"http://pubchem.ncbi.nlm.nih.gov/compound/440179","chebi///metacyc","L-2,3,4,5-tetrahydrodipicolinic acid///(2S)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylic acid///L-2,3,4,5-Tetrahydrodipicolinate///(S)-2,3,4,5-Tetrahydropyridine-2,6-dicarboxylate///2,3,4,5-tetrahydrodipicolinate///AC1L98TV///L-Tetrahydrodipicolinic acid///CHEBI:864///SCHEMBL2899918///delta1-Piperidine-2,6-dicarboxylate///C03972",null,19297,"CHEBI:864///CHEBI:16845","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:864///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16845","The (2S)-stereoisomer of 2,3,4,5-tetrahydrodipicolinic acid.","C7H9NO4",{"$nulls":3},"InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/t4-/m0/s1","CXMBCXQHOXUCEO-BYPYZUCNSA-N",null,"C03972","http://www.genome.jp/dbget-bin/www_bget?C03972",null,null,"DELTA1-PIPERIDEINE-2-6-DICARBOXYLATE",171.053157768,"L-2,3,4,5-tetrahydrodipicolinic acid","InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)","CXMBCXQHOXUCEO-UHFFFAOYSA-N","InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/t4-/m0/s1","CXMBCXQHOXUCEO-BYPYZUCNSA-N",0,1,0,440179,"http://pubchem.ncbi.nlm.nih.gov/compound/440179","chebi///metacyc","L-2,3,4,5-tetrahydrodipicolinic acid///(2S)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylic acid///L-2,3,4,5-Tetrahydrodipicolinate///(S)-2,3,4,5-Tetrahydropyridine-2,6-dicarboxylate///2,3,4,5-tetrahydrodipicolinate///AC1L98TV///L-Tetrahydrodipicolinic acid///CHEBI:864///SCHEMBL2899918///delta1-Piperidine-2,6-dicarboxylate///C03972",null,4625,"ND","GenotypeAN2",609346.29375,130005.946132,4.68706479882,2.24219576943E-3,"194.1179@1.29",0.0198283099882,1.29]
[194,2.9386223,51447224,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.389331817626953, 24031.84375), (52.450000762939453, 25613.5), (58.215042114257812, 23724.130859375), (59.686290740966797, 22321.05078125), (61.322200775146484, 31025.12890625), (65.039443969726562, 57779.41796875), (67.042533874511719, 34300.75390625), (67.055007934570312, 41802.15234375), (95.037315368652344, 266673.25), (95.0439453125, 60677.9921875), (95.049842834472656, 1490304.25), (98.043411254882812, 29804.720703125), (105.07058715820312, 329414.71875), (106.02926635742188, 65412.375), (107.03717803955078, 161397.6875), (110.06061553955078, 3419690.75), (111.06404876708984, 50976.359375), (115.05461120605469, 31917.994140625), (116.13932037353516, 33972.7734375), (120.04491424560547, 125594.359375), (122.060546875, 491452.40625), (123.04458618164062, 497427.4375), (133.06535339355469, 433145.3125), (134.02426147460938, 56535.609375), (138.05526733398438, 484327.9375), (141.05467224121094, 66243.9453125), (145.02861022949219, 124025.7578125), (146.06015014648438, 120014.953125), (147.06387329101562, 517797.03125), (148.06672668457031, 45171.80859375), (149.04769897460938, 1008441.8125), (150.0186767578125, 62365.62109375), (151.02684020996094, 589947.5625), (161.05992126464844, 762039.25), (162.06341552734375, 164796.15625), (165.04248046875, 132744.1875), (166.05026245117188, 9727259.0), (167.05328369140625, 311199.40625), (177.04139709472656, 48100.546875), (177.05442810058594, 223284.75), (193.08625793457031, 172097.75)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KQMBIBBJWXGSEI-CRCLSJGQSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000173414220167,"KQMBIBBJWXGSEI-CRCLSJGQSA-N",172728,null,null,"No description","C6H9N3O3",{"$nulls":3},"InChI=1S/C6H9N3O3/c7-4(6(11)12)5(10)3-1-8-2-9-3/h1-2,4-5,10H,7H2,(H,8,9)(H,11,12)/t4-,5+/m0/s1","KQMBIBBJWXGSEI-CRCLSJGQSA-N",{"$nulls":6},171.064391148,"Untitled","InChI=1S/C6H9N3O3/c7-4(6(11)12)5(10)3-1-8-2-9-3/h1-2,4-5,10H,7H2,(H,8,9)(H,11,12)","KQMBIBBJWXGSEI-UHFFFAOYSA-N","InChI=1S/C6H9N3O3/c7-4(6(11)12)5(10)3-1-8-2-9-3/h1-2,4-5,10H,7H2,(H,8,9)(H,11,12)/t4-,5+/m0/s1","KQMBIBBJWXGSEI-CRCLSJGQSA-N",0,0,0,{"$nulls":5},172728,null,null,"No description","C6H9N3O3",{"$nulls":3},"InChI=1S/C6H9N3O3/c7-4(6(11)12)5(10)3-1-8-2-9-3/h1-2,4-5,10H,7H2,(H,8,9)(H,11,12)/t4-,5+/m0/s1","KQMBIBBJWXGSEI-CRCLSJGQSA-N",{"$nulls":6},171.064391148,"Untitled","InChI=1S/C6H9N3O3/c7-4(6(11)12)5(10)3-1-8-2-9-3/h1-2,4-5,10H,7H2,(H,8,9)(H,11,12)","KQMBIBBJWXGSEI-UHFFFAOYSA-N","InChI=1S/C6H9N3O3/c7-4(6(11)12)5(10)3-1-8-2-9-3/h1-2,4-5,10H,7H2,(H,8,9)(H,11,12)/t4-,5+/m0/s1","KQMBIBBJWXGSEI-CRCLSJGQSA-N",0,0,0,{"$nulls":5},4625,"ND","GenotypeAN2",609346.29375,130005.946132,4.68706479882,2.24219576943E-3,"194.1179@1.29",0.0198283099882,1.29]
[194,3.3250888,7477102.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.499916076660156, 4420.4248046875), (55.018775939941406, 6491.90283203125), (79.054740905761719, 6644.02734375), (91.055007934570312, 30285.490234375), (93.070503234863281, 5353.86865234375), (95.037086486816406, 8722.8154296875), (95.049850463867188, 160337.265625), (103.05485534667969, 11549.416015625), (105.07046508789062, 184588.90625), (106.0738525390625, 36683.51953125), (107.03738403320312, 13180.056640625), (108.25196838378906, 5180.8310546875), (109.0653076171875, 5074.76220703125), (110.06070709228516, 164209.140625), (111.96881103515625, 11367.8017578125), (112.96702575683594, 6358.3076171875), (115.05477905273438, 28249.181640625), (121.02886199951172, 105553.171875), (121.06592559814453, 18686.439453125), (122.06053924560547, 78279.0703125), (123.04437255859375, 88825.6484375), (133.06524658203125, 241787.578125), (134.02401733398438, 5925.70703125), (134.06880187988281, 53619.61328125), (135.11723327636719, 7553.8984375), (137.09654235839844, 21225.638671875), (138.05531311035156, 65101.40625), (141.05484008789062, 11411.5751953125), (145.02900695800781, 20907.828125), (149.0479736328125, 12209.181640625), (149.05999755859375, 37712.1484375), (150.03182983398438, 8830.2744140625), (150.42486572265625, 5301.80810546875), (151.02674865722656, 73469.5078125), (161.06008911132812, 486230.34375), (162.06355285644531, 114656.9453125), (166.05032348632812, 2499090.75), (167.05400085449219, 69214.1796875), (177.05560302734375, 43592.234375), (177.12861633300781, 11419.3798828125), (180.0294189453125, 6945.32568359375), (190.38887023925781, 5580.4658203125), (193.08657836914062, 56186.3828125), (193.12275695800781, 20885.50390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YFTGOBNOJKXZJC-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0183421491042,"YFTGOBNOJKXZJC-UHFFFAOYSA-N",147012,"CHEBI:20515///CHEBI:2003///CHEBI:16875","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:20515///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2003///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16875","A dihydroxyindole that is indole-2-carboxylic acid substituted by hydroxy groups at positions 5 and 6.","C9H7NO4","HMDB01253","http://www.hmdb.ca/metabolites/HMDB01253",null,"InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)","YFTGOBNOJKXZJC-UHFFFAOYSA-N",null,"C04185","http://www.genome.jp/dbget-bin/www_bget?C04185",null,null,"56-DIHYDROXYINDOLE-2-CARBOXYLATE",193.037507704,"5,6-Dihydroxy-1H-indole-2-carboxylic acid","InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)","YFTGOBNOJKXZJC-UHFFFAOYSA-N","InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)","YFTGOBNOJKXZJC-UHFFFAOYSA-N",0,1,0,119405,"http://pubchem.ncbi.nlm.nih.gov/compound/119405","chebi///wikidata///metacyc///hmdb","5,6-Dihydroxy-1H-indole-2-carboxylic acid///4790-08-3///5,6-dihydroxyindole-2-carboxylic acid///DHICA///DHI2C///5,6-Dhica///5,6-Dihydroxy-2-indolecarboxylic acid///5,6-dihydroxy-2-indolylcarboxylic acid///5,6-dihydroxyindole-2-carboxylate///CHEBI:2003///CHEMBL267855///1H-Indole-2-carboxylic acid, 5,6-dihydroxy-///AC1L3ORB///AC1Q5UQ0///SCHEMBL49512///2-Carboxy-5,6-dihydroxyindole///5,6-Dihydroxy-2-carboxyindole///CTK1D7627///HMDB01253///YFTGOBNOJKXZJC-UHFFFAOYSA-N///ZINC901972///5,6-Dihydroxy-2-indolecarboxylate///5,6-Dihydroxy-2-indolylcarboxylate///ANW-67796///AR-1G6179///BDBM50420376///MFCD02181103///AKOS006279100///CS16586///AJ-24394///AK-82154///HE272221///5,6-dihydroxy-1H-indole-2-carboxylicacid///KB-123983///ST2405965///TC-156541///4CH-017168///FT-0660760///FT-0660770///FT-0667118///1H-Indole-2-carboxylicacid, 5,6-dihydroxy-///C04185",null,147012,"CHEBI:20515///CHEBI:2003///CHEBI:16875","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:20515///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2003///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16875","A dihydroxyindole that is indole-2-carboxylic acid substituted by hydroxy groups at positions 5 and 6.","C9H7NO4","HMDB01253","http://www.hmdb.ca/metabolites/HMDB01253",null,"InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)","YFTGOBNOJKXZJC-UHFFFAOYSA-N",null,"C04185","http://www.genome.jp/dbget-bin/www_bget?C04185",null,null,"56-DIHYDROXYINDOLE-2-CARBOXYLATE",193.037507704,"5,6-Dihydroxy-1H-indole-2-carboxylic acid","InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)","YFTGOBNOJKXZJC-UHFFFAOYSA-N","InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)","YFTGOBNOJKXZJC-UHFFFAOYSA-N",0,1,0,119405,"http://pubchem.ncbi.nlm.nih.gov/compound/119405","chebi///wikidata///metacyc///hmdb","5,6-Dihydroxy-1H-indole-2-carboxylic acid///4790-08-3///5,6-dihydroxyindole-2-carboxylic acid///DHICA///DHI2C///5,6-Dhica///5,6-Dihydroxy-2-indolecarboxylic acid///5,6-dihydroxy-2-indolylcarboxylic acid///5,6-dihydroxyindole-2-carboxylate///CHEBI:2003///CHEMBL267855///1H-Indole-2-carboxylic acid, 5,6-dihydroxy-///AC1L3ORB///AC1Q5UQ0///SCHEMBL49512///2-Carboxy-5,6-dihydroxyindole///5,6-Dihydroxy-2-carboxyindole///CTK1D7627///HMDB01253///YFTGOBNOJKXZJC-UHFFFAOYSA-N///ZINC901972///5,6-Dihydroxy-2-indolecarboxylate///5,6-Dihydroxy-2-indolylcarboxylate///ANW-67796///AR-1G6179///BDBM50420376///MFCD02181103///AKOS006279100///CS16586///AJ-24394///AK-82154///HE272221///5,6-dihydroxy-1H-indole-2-carboxylicacid///KB-123983///ST2405965///TC-156541///4CH-017168///FT-0660760///FT-0660770///FT-0667118///1H-Indole-2-carboxylicacid, 5,6-dihydroxy-///C04185",null,455,"ND","GenotypeAN2",-156575654.827,41349797.6228,-3.78661236158,0.00683303590279,"194.0451@2.86",0.0439132948079,2.86]
[194,2.7913205,21158336,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039569854736328, 8906.37890625), (55.019012451171875, 8975.23828125), (61.595172882080078, 8398.0029296875), (63.130550384521484, 11513.359375), (65.039573669433594, 87998.015625), (66.20843505859375, 8870.0419921875), (67.042510986328125, 61559.171875), (67.055152893066406, 42690.78515625), (78.034805297851562, 43934.80859375), (79.042854309082031, 8959.2685546875), (82.065994262695312, 38847.33984375), (94.065696716308594, 16298.2333984375), (95.037277221679688, 315783.96875), (95.04986572265625, 1156341.25), (96.05316162109375, 15880.7958984375), (105.07035064697266, 59619.5390625), (106.02942657470703, 57853.21875), (107.03708648681641, 158496.09375), (108.02079010009766, 31700.4609375), (110.06062316894531, 3097483.5), (111.044677734375, 47476.62109375), (111.05734252929688, 11083.48046875), (111.06352233886719, 69471.0), (120.04483032226562, 116395.40625), (121.05274200439453, 11838.833984375), (121.06545257568359, 16641.13671875), (122.06049346923828, 431006.5625), (123.03556823730469, 12858.431640625), (123.04442596435547, 234203.65625), (123.16914367675781, 10246.7001953125), (133.06529235839844, 104490.328125), (134.02389526367188, 109633.859375), (135.03184509277344, 56243.7734375), (136.03985595703125, 14255.8427734375), (138.05516052246094, 391615.90625), (139.05795288085938, 10626.9814453125), (141.05503845214844, 16801.796875), (145.02842712402344, 9998.08984375), (147.28884887695312, 9333.0078125), (149.04757690429688, 1020989.375), (149.05845642089844, 38515.96484375), (150.01896667480469, 90775.296875), (150.05157470703125, 16718.263671875), (151.02685546875, 405808.5625), (161.06044006347656, 174719.015625), (162.06327819824219, 15183.9609375), (165.04248046875, 150430.96875), (166.05030822753906, 3349693.75), (167.05461120605469, 121794.046875), (168.03005981445312, 14773.5791015625), (177.04217529296875, 87006.9609375), (177.055419921875, 54503.3125), (190.64173889160156, 11114.052734375), (193.05056762695312, 56944.29296875), (193.08656311035156, 21864.4375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CFRVNACMJWVDID-VDTYLAMSSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.49688610162E-3,"CFRVNACMJWVDID-VDTYLAMSSA-N",15087,"CHEBI:81025","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81025",null,"C7H9NO4",{"$nulls":3},"InChI=1S/C7H9NO4/c9-4-11-3-5-2-8-6(10)1-7(8)12-5/h4-5,7H,1-3H2/t5-,7+/m1/s1","CFRVNACMJWVDID-VDTYLAMSSA-N",null,"C17356","http://www.genome.jp/dbget-bin/www_bget?C17356",{"$nulls":3},171.053157768,"CHEBI:81025","InChI=1S/C7H9NO4/c9-4-11-3-5-2-8-6(10)1-7(8)12-5/h4-5,7H,1-3H2","CFRVNACMJWVDID-UHFFFAOYSA-N","InChI=1S/C7H9NO4/c9-4-11-3-5-2-8-6(10)1-7(8)12-5/h4-5,7H,1-3H2/t5-,7+/m1/s1","CFRVNACMJWVDID-VDTYLAMSSA-N",0,1,0,46173888,"http://pubchem.ncbi.nlm.nih.gov/compound/46173888","chebi","CHEBI:81025///C17356",null,15087,"CHEBI:81025","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81025",null,"C7H9NO4",{"$nulls":3},"InChI=1S/C7H9NO4/c9-4-11-3-5-2-8-6(10)1-7(8)12-5/h4-5,7H,1-3H2/t5-,7+/m1/s1","CFRVNACMJWVDID-VDTYLAMSSA-N",null,"C17356","http://www.genome.jp/dbget-bin/www_bget?C17356",{"$nulls":3},171.053157768,"CHEBI:81025","InChI=1S/C7H9NO4/c9-4-11-3-5-2-8-6(10)1-7(8)12-5/h4-5,7H,1-3H2","CFRVNACMJWVDID-UHFFFAOYSA-N","InChI=1S/C7H9NO4/c9-4-11-3-5-2-8-6(10)1-7(8)12-5/h4-5,7H,1-3H2/t5-,7+/m1/s1","CFRVNACMJWVDID-VDTYLAMSSA-N",0,1,0,46173888,"http://pubchem.ncbi.nlm.nih.gov/compound/46173888","chebi","CHEBI:81025///C17356",null,455,"ND","GenotypeAN2",-156575654.827,41349797.6228,-3.78661236158,0.00683303590279,"194.0451@2.86",0.0439132948079,2.86]
[194,3.3596512,11087627,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018730163574219, 13059.7607421875), (65.309471130371094, 8308.951171875), (67.054862976074219, 11871.8388671875), (67.419975280761719, 7835.42626953125), (69.773384094238281, 11107.4658203125), (76.635635375976562, 8120.66650390625), (79.054855346679688, 11628.57421875), (91.054740905761719, 40538.57421875), (95.037277221679688, 12022.76953125), (95.04986572265625, 237255.5625), (102.89231872558594, 10839.08984375), (103.05492401123047, 24391.28515625), (105.06375885009766, 18426.177734375), (105.07044982910156, 393589.21875), (106.07364654541016, 47955.7734375), (107.03675842285156, 12152.21875), (107.04958343505859, 9546.333984375), (108.05081176757812, 9311.9462890625), (110.06056976318359, 300285.84375), (112.96734619140625, 13834.9375), (115.05480194091797, 69245.828125), (117.03398132324219, 13359.67578125), (118.04196929931641, 18038.96484375), (121.02874755859375, 162455.46875), (121.06526947021484, 23671.548828125), (122.06050872802734, 125440.09375), (123.04453277587891, 155571.4375), (131.04920959472656, 12878.8525390625), (131.31355285644531, 9810.228515625), (133.06523132324219, 575854.875), (134.06852722167969, 111079.09375), (138.05513000488281, 124089.1328125), (141.05494689941406, 13281.111328125), (143.06063842773438, 18153.6328125), (145.02864074707031, 72912.0234375), (149.04811096191406, 20955.76953125), (149.06013488769531, 64746.88671875), (151.02659606933594, 105371.1171875), (161.06002807617188, 1029848.8125), (162.06352233886719, 229799.328125), (163.03892517089844, 14134.2822265625), (166.05026245117188, 4217893.5), (167.05387878417969, 109652.203125), (177.05488586425781, 158840.0), (180.02964782714844, 55504.90625), (188.5572509765625, 10248.5078125), (193.04977416992188, 12342.6728515625), (193.08625793457031, 132511.5625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VJNCICVKUHKIIV-LURJTMIESA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0242388256477,"VJNCICVKUHKIIV-LURJTMIESA-N",128120,"CHEBI:57509///CHEBI:15772","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57509///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15772","The L-enantiomer of dopachrome.///Conjugate base of L-dopachrome.","C9H7NO4",{"$nulls":3},"InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/t6-/m0/s1","VJNCICVKUHKIIV-LURJTMIESA-N",null,"C01693","http://www.genome.jp/dbget-bin/www_bget?C01693",null,null,"L-DOPACHROME",193.037507704,"L-dopachrome","InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)","VJNCICVKUHKIIV-UHFFFAOYSA-N","InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/t6-/m0/s1","VJNCICVKUHKIIV-LURJTMIESA-N",0,1,0,5459802,"http://pubchem.ncbi.nlm.nih.gov/compound/5459802","chebi///metacyc","L-dopachrome///2H-Indole-2-carboxylic acid, 3,5-dihydro-6-hydroxy-5-oxo-, (S)-///2-L-carboxy-2,3-dihydroindole-5,6-quinone///AC1NUSDM///1H-Indole-2-carboxylicacid, 2,3,5,6-tetrahydro-5,6-dioxo-, (2S)-///CHEBI:15772///CTK2C2344///CTK3E6985///89762-39-0///HE268375///C01693///(2S)-5,6-dioxo-2,3-dihydro-1H-indole-2-carboxylic acid///(2S)-5,6-dioxo-2,3,5,6-tetrahydro-1H-indole-2-carboxylic acid///(2S)-5-Oxo-6-hydroxy-2,3-dihydro-5H-indole-2alpha-carboxylic acid///62322-83-2",null,128120,"CHEBI:57509///CHEBI:15772","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57509///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15772","The L-enantiomer of dopachrome.///Conjugate base of L-dopachrome.","C9H7NO4",{"$nulls":3},"InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/t6-/m0/s1","VJNCICVKUHKIIV-LURJTMIESA-N",null,"C01693","http://www.genome.jp/dbget-bin/www_bget?C01693",null,null,"L-DOPACHROME",193.037507704,"L-dopachrome","InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)","VJNCICVKUHKIIV-UHFFFAOYSA-N","InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/t6-/m0/s1","VJNCICVKUHKIIV-LURJTMIESA-N",0,1,0,5459802,"http://pubchem.ncbi.nlm.nih.gov/compound/5459802","chebi///metacyc","L-dopachrome///2H-Indole-2-carboxylic acid, 3,5-dihydro-6-hydroxy-5-oxo-, (S)-///2-L-carboxy-2,3-dihydroindole-5,6-quinone///AC1NUSDM///1H-Indole-2-carboxylicacid, 2,3,5,6-tetrahydro-5,6-dioxo-, (2S)-///CHEBI:15772///CTK2C2344///CTK3E6985///89762-39-0///HE268375///C01693///(2S)-5,6-dioxo-2,3-dihydro-1H-indole-2-carboxylic acid///(2S)-5,6-dioxo-2,3,5,6-tetrahydro-1H-indole-2-carboxylic acid///(2S)-5-Oxo-6-hydroxy-2,3-dihydro-5H-indole-2alpha-carboxylic acid///62322-83-2",null,455,"ND","GenotypeAN2",-156575654.827,41349797.6228,-3.78661236158,0.00683303590279,"194.0451@2.86",0.0439132948079,2.86]
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308226.65625), (134.02421569824219, 44571.08984375), (134.0684814453125, 60477.953125), (135.19038391113281, 6347.16748046875), (136.03973388671875, 266883.03125), (138.05525207519531, 128296.828125), (145.02890014648438, 33621.0390625), (145.47331237792969, 6248.9169921875), (146.06074523925781, 6451.5380859375), (148.03985595703125, 13972.15625), (149.06008911132812, 14750.0185546875), (150.05538940429688, 33810.69921875), (151.02682495117188, 1515092.875), (152.0302734375, 13774.259765625), (161.0601806640625, 559241.75), (162.01890563964844, 9772.607421875), (162.06355285644531, 140248.75), (164.03462219238281, 929357.4375), (165.03839111328125, 24407.943359375), (166.05036926269531, 2820462.5), (167.05410766601562, 77948.140625), (169.03730773925781, 271403.3125), (170.04069519042969, 7393.52734375), (176.03465270996094, 146879.515625), (177.0555419921875, 55141.2421875), (179.02178955078125, 1089400.875), (180.02531433105469, 26646.12890625), (193.06263732910156, 51515.4375), (193.08680725097656, 58425.6796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VJNCICVKUHKIIV-ZCFIWIBFSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.022211692539,"VJNCICVKUHKIIV-ZCFIWIBFSA-N",128143,"CHEBI:58782///CHEBI:49109","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58782///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49109","The D-enantiomer of dopachrome.///Conjugate base of D-dopachrome.","C9H7NO4",{"$nulls":3},"InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/t6-/m1/s1","VJNCICVKUHKIIV-ZCFIWIBFSA-N",null,"C15566","http://www.genome.jp/dbget-bin/www_bget?C15566",{"$nulls":3},193.037507704,"D-Dopachrome","InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)","VJNCICVKUHKIIV-UHFFFAOYSA-N","InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/t6-/m1/s1","VJNCICVKUHKIIV-ZCFIWIBFSA-N",0,1,0,24771780,"http://pubchem.ncbi.nlm.nih.gov/compound/24771780","chebi","D-Dopachrome///(2R)-5,6-dioxo-2,3,5,6-tetrahydro-1H-indole-2-carboxylic acid///1H-Indole-2-carboxylic acid, 2,3,5,6-tetrahydro-5,6-dioxo-, (2R)-///CHEBI:49109///CTK0J0603///HE268542///C15566///(2R)-5-Oxo-6-hydroxy-2,3-dihydro-5H-indole-2beta-carboxylic acid///203000-17-3",null,128143,"CHEBI:58782///CHEBI:49109","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58782///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49109","The D-enantiomer of dopachrome.///Conjugate base of D-dopachrome.","C9H7NO4",{"$nulls":3},"InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/t6-/m1/s1","VJNCICVKUHKIIV-ZCFIWIBFSA-N",null,"C15566","http://www.genome.jp/dbget-bin/www_bget?C15566",{"$nulls":3},193.037507704,"D-Dopachrome","InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)","VJNCICVKUHKIIV-UHFFFAOYSA-N","InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/t6-/m1/s1","VJNCICVKUHKIIV-ZCFIWIBFSA-N",0,1,0,24771780,"http://pubchem.ncbi.nlm.nih.gov/compound/24771780","chebi","D-Dopachrome///(2R)-5,6-dioxo-2,3,5,6-tetrahydro-1H-indole-2-carboxylic acid///1H-Indole-2-carboxylic acid, 2,3,5,6-tetrahydro-5,6-dioxo-, (2R)-///CHEBI:49109///CTK0J0603///HE268542///C15566///(2R)-5-Oxo-6-hydroxy-2,3-dihydro-5H-indole-2beta-carboxylic acid///203000-17-3",null,455,"ND","GenotypeAN2",-156575654.827,41349797.6228,-3.78661236158,0.00683303590279,"194.0451@2.86",0.0439132948079,2.86]
[194,2.6828509,22074914,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.668247222900391, 10360.2119140625), (55.018875122070312, 47483.12109375), (79.055091857910156, 56877.04296875), (91.054969787597656, 104120.46875), (92.459602355957031, 10694.044921875), (95.037506103515625, 10810.02734375), (95.049774169921875, 127968.3671875), (103.05503845214844, 72510.046875), (104.05784606933594, 15858.3935546875), (105.07047271728516, 1146157.625), (105.87202453613281, 13387.3232421875), (106.07384490966797, 194262.9375), (110.06049346923828, 145840.03125), (111.04433441162109, 16521.384765625), (115.05484008789062, 211568.6875), (116.05828094482422, 55831.6484375), (118.04186248779297, 54115.3984375), (121.06507110595703, 63743.62109375), (122.06070709228516, 94179.6875), (123.04435729980469, 77026.1171875), (131.04965209960938, 48951.828125), (133.065185546875, 1549262.75), (134.06855773925781, 328030.21875), (135.08070373535156, 195072.84375), (136.08369445800781, 16939.47265625), (138.0556640625, 94733.640625), (141.05439758300781, 14034.060546875), (143.04991149902344, 19705.19140625), (143.06085205078125, 44308.1875), (145.02879333496094, 75065.125), (147.06385803222656, 38636.796875), (149.04765319824219, 42851.21875), (149.05976867675781, 22480.75390625), (151.02647399902344, 69929.578125), (160.02009582519531, 10768.583984375), (161.06007385253906, 2701486.25), (162.06349182128906, 675925.0625), (163.03955078125, 11119.1005859375), (166.05036926269531, 1131716.25), (167.05328369140625, 18720.009765625), (176.97019958496094, 10889.10546875), (177.0548095703125, 167793.765625), (193.08599853515625, 316720.4375), (193.13394165039062, 73399.75)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NTKDYXWKDJOXSZ-XINAWCOVSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.3736270574E-3,"NTKDYXWKDJOXSZ-XINAWCOVSA-N",83710,"CHEBI:71963///CHEBI:29514","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:71963///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:29514","An amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 5-amino-5-deoxy-3-dehydroshikimic acid; major species at pH 7.3.///A gamma-amino acid that is shikimic acid in which the 3- and 5-hydroxy group are replaced by oxo and amino groups respectively.","C7H9NO4",{"$nulls":3},"InChI=1S/C7H9NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,10H,1,8H2,(H,11,12)/t4-,6+/m1/s1","NTKDYXWKDJOXSZ-XINAWCOVSA-N",null,"C12108","http://www.genome.jp/dbget-bin/www_bget?C12108",null,null,"CPD-10230",171.053157768,"AminoDHS","InChI=1S/C7H9NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,10H,1,8H2,(H,11,12)","NTKDYXWKDJOXSZ-UHFFFAOYSA-N","InChI=1S/C7H9NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,10H,1,8H2,(H,11,12)/t4-,6+/m1/s1","NTKDYXWKDJOXSZ-XINAWCOVSA-N",0,1,0,443627,"http://pubchem.ncbi.nlm.nih.gov/compound/443627","chebi///metacyc","AminoDHS///5-Deoxy-5-amino-3-dehydroshikimic acid///(4S,5R)-5-amino-4-hydroxy-3-oxocyclohex-1-ene-1-carboxylic acid///5-Amino-5-deoxy-3-dehydroshikimate///AC1L9EXB///CHEBI:29514///5-amino-5-deoxy-3-dehydroshikimic acid///C12108///(4S,5R)-5-amino-4-hydroxy-3-oxocyclohexene-1-carboxylic acid",null,83710,"CHEBI:71963///CHEBI:29514","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:71963///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:29514","An amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 5-amino-5-deoxy-3-dehydroshikimic acid; major species at pH 7.3.///A gamma-amino acid that is shikimic acid in which the 3- and 5-hydroxy group are replaced by oxo and amino groups respectively.","C7H9NO4",{"$nulls":3},"InChI=1S/C7H9NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,10H,1,8H2,(H,11,12)/t4-,6+/m1/s1","NTKDYXWKDJOXSZ-XINAWCOVSA-N",null,"C12108","http://www.genome.jp/dbget-bin/www_bget?C12108",null,null,"CPD-10230",171.053157768,"AminoDHS","InChI=1S/C7H9NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,10H,1,8H2,(H,11,12)","NTKDYXWKDJOXSZ-UHFFFAOYSA-N","InChI=1S/C7H9NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,10H,1,8H2,(H,11,12)/t4-,6+/m1/s1","NTKDYXWKDJOXSZ-XINAWCOVSA-N",0,1,0,443627,"http://pubchem.ncbi.nlm.nih.gov/compound/443627","chebi///metacyc","AminoDHS///5-Deoxy-5-amino-3-dehydroshikimic acid///(4S,5R)-5-amino-4-hydroxy-3-oxocyclohex-1-ene-1-carboxylic acid///5-Amino-5-deoxy-3-dehydroshikimate///AC1L9EXB///CHEBI:29514///5-amino-5-deoxy-3-dehydroshikimic acid///C12108///(4S,5R)-5-amino-4-hydroxy-3-oxocyclohexene-1-carboxylic acid",null,10792,"ND","GenotypeAN2",719265.060258,246222.635698,2.92119795656,0.0223019450111,"193.6221@6.90",0.0969129141659,6.9]
[194,3.1872615,61931664,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.900585174560547, 36933.9765625), (55.018844604492188, 28118.697265625), (65.039573669433594, 42216.1484375), (79.055076599121094, 62803.9609375), (88.609695434570312, 31188.1328125), (91.055213928222656, 183068.234375), (95.037467956542969, 196995.75), (95.049835205078125, 2648709.0), (103.05521392822266, 56534.4296875), (105.07044982910156, 1630932.625), (106.02955627441406, 73669.7578125), (106.07392883300781, 297902.15625), (107.03736114501953, 168594.828125), (110.05300903320312, 85885.515625), (110.06063079833984, 2530371.5), (115.05508422851562, 273901.34375), (116.05809020996094, 35250.4453125), (118.04205322265625, 52726.70703125), (122.06053161621094, 1557014.25), (123.04447174072266, 1731445.25), (133.065185546875, 2328015.75), (134.02418518066406, 83818.703125), (134.06846618652344, 402185.0), (135.03167724609375, 39234.05078125), (138.05526733398438, 1392243.5), (141.05491638183594, 425673.0), (143.0601806640625, 58517.13671875), (145.02825927734375, 36923.8515625), (151.02667236328125, 1293268.0), (161.06002807617188, 4290673.5), (162.0633544921875, 1050091.5), (166.05026245117188, 49641204.0), (167.05378723144531, 1501298.125), (171.27754211425781, 126010.40625), (177.05561828613281, 64879.0390625), (184.0609130859375, 189987.625), (190.42440795898438, 65064.16015625), (193.08639526367188, 567311.5625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YCWQAMGASJSUIP-RXMQYKEDSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",4.43542674557E-4,"YCWQAMGASJSUIP-RXMQYKEDSA-N",164426,null,null,"No description","C6H9N3O3",{"$nulls":3},"InChI=1S/C6H9N3O3/c7-5(6(11)12)2-1-4(10)3-9-8/h3,5H,1-2,7H2,(H,11,12)/t5-/m1/s1","YCWQAMGASJSUIP-RXMQYKEDSA-N",{"$nulls":6},171.064391148,"Untitled","InChI=1S/C6H9N3O3/c7-5(6(11)12)2-1-4(10)3-9-8/h3,5H,1-2,7H2,(H,11,12)","YCWQAMGASJSUIP-UHFFFAOYSA-N","InChI=1S/C6H9N3O3/c7-5(6(11)12)2-1-4(10)3-9-8/h3,5H,1-2,7H2,(H,11,12)/t5-/m1/s1","YCWQAMGASJSUIP-RXMQYKEDSA-N",0,0,0,{"$nulls":5},164426,null,null,"No description","C6H9N3O3",{"$nulls":3},"InChI=1S/C6H9N3O3/c7-5(6(11)12)2-1-4(10)3-9-8/h3,5H,1-2,7H2,(H,11,12)/t5-/m1/s1","YCWQAMGASJSUIP-RXMQYKEDSA-N",{"$nulls":6},171.064391148,"Untitled","InChI=1S/C6H9N3O3/c7-5(6(11)12)2-1-4(10)3-9-8/h3,5H,1-2,7H2,(H,11,12)","YCWQAMGASJSUIP-UHFFFAOYSA-N","InChI=1S/C6H9N3O3/c7-5(6(11)12)2-1-4(10)3-9-8/h3,5H,1-2,7H2,(H,11,12)/t5-/m1/s1","YCWQAMGASJSUIP-RXMQYKEDSA-N",0,0,0,{"$nulls":5},10792,"ND","GenotypeAN2",719265.060258,246222.635698,2.92119795656,0.0223019450111,"193.6221@6.90",0.0969129141659,6.9]
[194,2.0175921,1364766,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(71.88720703125, 2084.75390625), (74.060943603515625, 138329.84375), (91.054946899414062, 4651.55322265625), (93.070755004882812, 15475.4619140625), (95.049758911132812, 3842.993896484375), (103.05501556396484, 7915.73779296875), (105.07051849365234, 10896.98828125), (109.37815093994141, 1795.53564453125), (113.68407440185547, 2128.801025390625), (121.06529998779297, 432123.96875), (122.06848907470703, 7486.248046875), (128.95137023925781, 4444.03369140625), (133.0653076171875, 9476.8759765625), (134.06846618652344, 2675.31591796875), (135.04409790039062, 1750.4608154296875), (135.94581604003906, 3776.84423828125), (136.07640075683594, 3910.611083984375), (145.02876281738281, 9975.287109375), (146.06092834472656, 2192.548583984375), (146.96205139160156, 2293.70556640625), (147.99046325683594, 4548.1103515625), (148.07630920410156, 2065.803955078125), (149.06028747558594, 22642.548828125), (150.05485534667969, 10153.92578125), (153.95590209960938, 2195.6142578125), (161.0599365234375, 27995.869140625), (162.06388854980469, 3723.528076171875), (163.03909301757812, 3404.59521484375), (166.05039978027344, 15967.4033203125), (167.070556640625, 3101.4970703125), (170.974609375, 2286.23291015625), (174.87889099121094, 2209.6611328125), (176.07057189941406, 2463.9345703125), (176.96958923339844, 3650.08642578125), (176.98197937011719, 10217.9150390625), (177.05508422851562, 20844.5546875), (178.06349182128906, 2497.33642578125), (193.06222534179688, 19796.953125), (194.04505920410156, 13921.82421875), (194.06344604492188, 2708.347900390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AUQAUAIUNJIIEP-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0157592428872,"AUQAUAIUNJIIEP-UHFFFAOYSA-N",5838,"CHEBI:38894","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38894","A carbamate ester that consists of 3,4,5-trimethylphenol carrying an O-(N-methylcarbamoyl) group. One of two constituents of trimethacarb.","C11H15NO2",{"$nulls":3},"InChI=1S/C11H15NO2/c1-7-5-10(14-11(13)12-4)6-8(2)9(7)3/h5-6H,1-4H3,(H,12,13)","AUQAUAIUNJIIEP-UHFFFAOYSA-N",{"$nulls":6},193.11027872,"3,4,5-Trimethylphenyl methylcarbamate","InChI=1S/C11H15NO2/c1-7-5-10(14-11(13)12-4)6-8(2)9(7)3/h5-6H,1-4H3,(H,12,13)","AUQAUAIUNJIIEP-UHFFFAOYSA-N","InChI=1S/C11H15NO2/c1-7-5-10(14-11(13)12-4)6-8(2)9(7)3/h5-6H,1-4H3,(H,12,13)","AUQAUAIUNJIIEP-UHFFFAOYSA-N",0,1,0,17592,"http://pubchem.ncbi.nlm.nih.gov/compound/17592","chebi","3,4,5-Trimethylphenyl methylcarbamate///3,4,5-Trimethacarb///Methylcarbamic acid 3,4,5-trimethylphenyl ester///Shell 8530///OMS-597///Shell SD-8530///Landrin 1///3,4,5-Trimethylphenol methylcarbamate///3,4,5-Trimethylphenyl N-methylcarbamate///Trimethacarb [ANSI]///LANDRIN A///Caswell No. 893A///3,4,5-Landrin///Phenol, 3,4,5-trimethyl-, methylcarbamate///UNII-JG6XSN0Z2I///2686-99-9///ENT-25,843///SD 8530///EINECS 220-245-9///Carbamic acid, methyl-, 3,4,5-trimethylphenyl ester///BRN 2052372///AI3-25843///3,4,5-Trimethylfenylester kyseliny methylkarbaminove///3,4,5-Trimethylfenylester kyseliny methylkarbaminove [Czech]///AC1L2AAK///JG6XSN0Z2I///SCHEMBL119743///CHEBI:38894///AUQAUAIUNJIIEP-UHFFFAOYSA-N///ZINC2019888///AKOS006274660///3,4,5-Trimethylphenyl methyl carbamate///CJ-31462///LS-50408///OR009908///OR152481///(3,4,5-trimethylphenyl) N-methylcarbamate///Phenol, 3,4,5-trimethyl-, methylcarbamate (9CI)///UNII-R97FQQ0N7W component AUQAUAIUNJIIEP-UHFFFAOYSA-N///Carbamic acid, methyl-, 3,4,5-trimethylphenyl ester (7CI)///Carbamic acid, methyl-, 3,4,5-trimethylphenyl ester (7CI)(8CI)",null,5838,"CHEBI:38894","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38894","A carbamate ester that consists of 3,4,5-trimethylphenol carrying an O-(N-methylcarbamoyl) group. One of two constituents of trimethacarb.","C11H15NO2",{"$nulls":3},"InChI=1S/C11H15NO2/c1-7-5-10(14-11(13)12-4)6-8(2)9(7)3/h5-6H,1-4H3,(H,12,13)","AUQAUAIUNJIIEP-UHFFFAOYSA-N",{"$nulls":6},193.11027872,"3,4,5-Trimethylphenyl methylcarbamate","InChI=1S/C11H15NO2/c1-7-5-10(14-11(13)12-4)6-8(2)9(7)3/h5-6H,1-4H3,(H,12,13)","AUQAUAIUNJIIEP-UHFFFAOYSA-N","InChI=1S/C11H15NO2/c1-7-5-10(14-11(13)12-4)6-8(2)9(7)3/h5-6H,1-4H3,(H,12,13)","AUQAUAIUNJIIEP-UHFFFAOYSA-N",0,1,0,17592,"http://pubchem.ncbi.nlm.nih.gov/compound/17592","chebi","3,4,5-Trimethylphenyl methylcarbamate///3,4,5-Trimethacarb///Methylcarbamic acid 3,4,5-trimethylphenyl ester///Shell 8530///OMS-597///Shell SD-8530///Landrin 1///3,4,5-Trimethylphenol methylcarbamate///3,4,5-Trimethylphenyl N-methylcarbamate///Trimethacarb [ANSI]///LANDRIN A///Caswell No. 893A///3,4,5-Landrin///Phenol, 3,4,5-trimethyl-, methylcarbamate///UNII-JG6XSN0Z2I///2686-99-9///ENT-25,843///SD 8530///EINECS 220-245-9///Carbamic acid, methyl-, 3,4,5-trimethylphenyl ester///BRN 2052372///AI3-25843///3,4,5-Trimethylfenylester kyseliny methylkarbaminove///3,4,5-Trimethylfenylester kyseliny methylkarbaminove [Czech]///AC1L2AAK///JG6XSN0Z2I///SCHEMBL119743///CHEBI:38894///AUQAUAIUNJIIEP-UHFFFAOYSA-N///ZINC2019888///AKOS006274660///3,4,5-Trimethylphenyl methyl carbamate///CJ-31462///LS-50408///OR009908///OR152481///(3,4,5-trimethylphenyl) N-methylcarbamate///Phenol, 3,4,5-trimethyl-, methylcarbamate (9CI)///UNII-R97FQQ0N7W component AUQAUAIUNJIIEP-UHFFFAOYSA-N///Carbamic acid, methyl-, 3,4,5-trimethylphenyl ester (7CI)///Carbamic acid, methyl-, 3,4,5-trimethylphenyl ester (7CI)(8CI)",null,455,"ND","GenotypeAN2",-156575654.827,41349797.6228,-3.78661236158,0.00683303590279,"194.0451@2.86",0.0439132948079,2.86]
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(141.97085571289062, 2645.52587890625), (143.06080627441406, 3685.86865234375), (145.02862548828125, 8767.0546875), (146.05992126464844, 8585.2685546875), (146.9619140625, 2908.91796875), (148.07600402832031, 11764.35546875), (149.06022644042969, 24201.0234375), (150.05526733398438, 14278.1953125), (151.02616882324219, 4090.391845703125), (151.03823852539062, 2561.6123046875), (151.09628295898438, 3244.17822265625), (153.05429077148438, 9340.5380859375), (154.82171630859375, 2084.187744140625), (161.06013488769531, 168642.578125), (162.06367492675781, 64591.41796875), (163.03898620605469, 4030.474609375), (163.07644653320312, 3356.372314453125), (166.05015563964844, 29975.927734375), (167.05357360839844, 3138.3349609375), (170.97369384765625, 4219.48046875), (176.07087707519531, 3246.9619140625), (176.97308349609375, 3744.945556640625), (177.05496215820312, 14515.0224609375), (177.09994506835938, 2159.169921875), (179.02024841308594, 2532.40966796875), (193.06196594238281, 21345.990234375), (193.08612060546875, 18389.62109375), (194.04441833496094, 13289.353515625), (194.066162109375, 7831.6796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ILCLJQFCMRCPNM-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00146786667206,"ILCLJQFCMRCPNM-UHFFFAOYSA-N",48990,{"$nulls":3},"C11H15NO2","HMDB35072","http://www.hmdb.ca/metabolites/HMDB35072",null,"InChI=1S/C11H15NO2/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8H,7,12H2,1-2H3","ILCLJQFCMRCPNM-UHFFFAOYSA-N",{"$nulls":6},193.11027872,"ISOBUTYL ANTHRANILATE","InChI=1S/C11H15NO2/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8H,7,12H2,1-2H3","ILCLJQFCMRCPNM-UHFFFAOYSA-N","InChI=1S/C11H15NO2/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8H,7,12H2,1-2H3","ILCLJQFCMRCPNM-UHFFFAOYSA-N",0,1,0,24515,"http://pubchem.ncbi.nlm.nih.gov/compound/24515","hmdb","ISOBUTYL ANTHRANILATE///Isobutyl 2-aminobenzoate///7779-77-3///2-Methylpropyl 2-aminobenzoate///Isobutyl O-aminobenzoate///Anthranilic acid, isobutyl ester///Isobutylanthranilate///Benzoic acid, 2-amino-, 2-methylpropyl ester///UNII-42VU4JGT90///FEMA No. 2182///CCRIS 6251///ILCLJQFCMRCPNM-UHFFFAOYSA-N///EINECS 231-938-0///AI3-03443///iso-butyl anthranilate///Anthranilic acid isobutyl///AC1L2NHL///AC1Q1PQY///AC1Q1PRF///2-(isobutylamino)benzoate///Isobutyl 2-aminobenzoate #///anthranilic acid isobutyl ester///42VU4JGT90///SCHEMBL1532440///CHEMBL2263136///CTK5E4954///ACT03878///ZINC2036798///2195AC///SBB017731///ZINC02036798///AKOS009166070///LS-1734///MCULE-2088196075///AJ-33058///AK116549///KB-52724///OR048227///OR340588///TR-024836///A9826///Benzoic acid, 2-amino-,2-methylpropyl ester///FT-0657314///ST24030788///ST51041911///C-5011///I01-7229",null,48990,{"$nulls":3},"C11H15NO2","HMDB35072","http://www.hmdb.ca/metabolites/HMDB35072",null,"InChI=1S/C11H15NO2/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8H,7,12H2,1-2H3","ILCLJQFCMRCPNM-UHFFFAOYSA-N",{"$nulls":6},193.11027872,"ISOBUTYL ANTHRANILATE","InChI=1S/C11H15NO2/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8H,7,12H2,1-2H3","ILCLJQFCMRCPNM-UHFFFAOYSA-N","InChI=1S/C11H15NO2/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8H,7,12H2,1-2H3","ILCLJQFCMRCPNM-UHFFFAOYSA-N",0,1,0,24515,"http://pubchem.ncbi.nlm.nih.gov/compound/24515","hmdb","ISOBUTYL ANTHRANILATE///Isobutyl 2-aminobenzoate///7779-77-3///2-Methylpropyl 2-aminobenzoate///Isobutyl O-aminobenzoate///Anthranilic acid, isobutyl ester///Isobutylanthranilate///Benzoic acid, 2-amino-, 2-methylpropyl ester///UNII-42VU4JGT90///FEMA No. 2182///CCRIS 6251///ILCLJQFCMRCPNM-UHFFFAOYSA-N///EINECS 231-938-0///AI3-03443///iso-butyl anthranilate///Anthranilic acid isobutyl///AC1L2NHL///AC1Q1PQY///AC1Q1PRF///2-(isobutylamino)benzoate///Isobutyl 2-aminobenzoate #///anthranilic acid isobutyl ester///42VU4JGT90///SCHEMBL1532440///CHEMBL2263136///CTK5E4954///ACT03878///ZINC2036798///2195AC///SBB017731///ZINC02036798///AKOS009166070///LS-1734///MCULE-2088196075///AJ-33058///AK116549///KB-52724///OR048227///OR340588///TR-024836///A9826///Benzoic acid, 2-amino-,2-methylpropyl ester///FT-0657314///ST24030788///ST51041911///C-5011///I01-7229",null,10792,"ND","GenotypeAN2",719265.060258,246222.635698,2.92119795656,0.0223019450111,"193.6221@6.90",0.0969129141659,6.9]
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2-chloro-4-(dimethylamino)-6-methyl-///2-Cloro-4-dimetilamino-6-metil-pirimidina///2-Chloro-N,N-6-trimethyl-4-pyrimidinamine///UNII-W34R2923T3///W-491///2-Chloor-4-dimethylamino-6-methyl-pyrimidine///2-Chloro-4-dimethylamino-6-methyl-pyrimidine///CHEBI:82258///HSDB 2812///HJIUPFPIEBPYIE-UHFFFAOYSA-N///EINECS 208-622-6///STK377491///EPA Pesticide Chemical Code 288200///BRN 0127995///2-Chlor-4-dimethylamino-6-methylpyrimidin///AI3-61801///2-Chloro-4-methyl-6-dimethylaminopyrimidine///2-Chloro-N,N,6-trimethylpyrimidin-4-ylamine///2-Chloro-4-(dimethylamino)-6-methylpyrimidine///2-Chloro-4-methyl-6-(dimethylamino)pyrimidine///(2-chloro-6-methylpyrimidin-4-yl)dimethylamine///2-Chloro-4-(dimethylamino)-6-methyl-pyrimidine///(2-chloro-6-methyl-pyrimidin-4-yl)-dimethyl-amine///2-Chlor-4-dimethylamino-6-methylpyrimidin [German]///2-Cloro-4-dimetilamino-6-metil-pirimidina [Italian]///2-Chloor-4-dimethylamino-6-methyl-pyrimidine [Dutch]///AC1Q3WJ2///SCHEMBL432253///36564_RIEDEL///AC1L1W02///CHEMBL1607733///36564_FLUKA///4-Pyrimidinamine,N,6-trimethyl-///NSC2017///NSC-2017///ZINC1577127///ZINC01577127///AKOS005177522///MCULE-9002162033///NE46667///VA10645///W34R2923T3///WLN: T6N CNJ BG DN1&1 F1///NCGC00166162-01///AJ-27374///AK-79430///AM804012///AN-45681///HE036870///HE349750///4-dimethylamino-2-chloro-6-methylpyrimidine///DB-071707///LS-134912///2-chloro-N,N,6-trimethyl-pyrimidin-4-amine///BB 0261463///ST50900619///2-chloro-4-dimethylamino-6-methyl pyrimidine///EN300-27754///C19138///C67432///2-CHLORO-N,6-TRIMETHYL-4-PYRIMIDINAMINE///144232-EP2287166A2///144232-EP2292620A2///2-CHLORO-N,N,6-TRIMETHYL-4-PYRIMIDINAMINE///4-25-00-02184 (Beilstein Handbook 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2-chloro-4-(dimethylamino)-6-methyl-///2-Cloro-4-dimetilamino-6-metil-pirimidina///2-Chloro-N,N-6-trimethyl-4-pyrimidinamine///UNII-W34R2923T3///W-491///2-Chloor-4-dimethylamino-6-methyl-pyrimidine///2-Chloro-4-dimethylamino-6-methyl-pyrimidine///CHEBI:82258///HSDB 2812///HJIUPFPIEBPYIE-UHFFFAOYSA-N///EINECS 208-622-6///STK377491///EPA Pesticide Chemical Code 288200///BRN 0127995///2-Chlor-4-dimethylamino-6-methylpyrimidin///AI3-61801///2-Chloro-4-methyl-6-dimethylaminopyrimidine///2-Chloro-N,N,6-trimethylpyrimidin-4-ylamine///2-Chloro-4-(dimethylamino)-6-methylpyrimidine///2-Chloro-4-methyl-6-(dimethylamino)pyrimidine///(2-chloro-6-methylpyrimidin-4-yl)dimethylamine///2-Chloro-4-(dimethylamino)-6-methyl-pyrimidine///(2-chloro-6-methyl-pyrimidin-4-yl)-dimethyl-amine///2-Chlor-4-dimethylamino-6-methylpyrimidin [German]///2-Cloro-4-dimetilamino-6-metil-pirimidina [Italian]///2-Chloor-4-dimethylamino-6-methyl-pyrimidine [Dutch]///AC1Q3WJ2///SCHEMBL432253///36564_RIEDEL///AC1L1W02///CHEMBL1607733///36564_FLUKA///4-Pyrimidinamine,N,6-trimethyl-///NSC2017///NSC-2017///ZINC1577127///ZINC01577127///AKOS005177522///MCULE-9002162033///NE46667///VA10645///W34R2923T3///WLN: T6N CNJ BG DN1&1 F1///NCGC00166162-01///AJ-27374///AK-79430///AM804012///AN-45681///HE036870///HE349750///4-dimethylamino-2-chloro-6-methylpyrimidine///DB-071707///LS-134912///2-chloro-N,N,6-trimethyl-pyrimidin-4-amine///BB 0261463///ST50900619///2-chloro-4-dimethylamino-6-methyl pyrimidine///EN300-27754///C19138///C67432///2-CHLORO-N,6-TRIMETHYL-4-PYRIMIDINAMINE///144232-EP2287166A2///144232-EP2292620A2///2-CHLORO-N,N,6-TRIMETHYL-4-PYRIMIDINAMINE///4-25-00-02184 (Beilstein Handbook Reference)///F1905-0504",null,4625,"ND","GenotypeAN2",609346.29375,130005.946132,4.68706479882,2.24219576943E-3,"194.1179@1.29",0.0198283099882,1.29]
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L-dopachrome.","C9H7NO4",{"$nulls":3},"InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/t6-/m0/s1","VJNCICVKUHKIIV-LURJTMIESA-N",null,"C01693","http://www.genome.jp/dbget-bin/www_bget?C01693",null,null,"L-DOPACHROME",193.037507704,"L-dopachrome","InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)","VJNCICVKUHKIIV-UHFFFAOYSA-N","InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/t6-/m0/s1","VJNCICVKUHKIIV-LURJTMIESA-N",0,1,0,5459802,"http://pubchem.ncbi.nlm.nih.gov/compound/5459802","chebi///metacyc","L-dopachrome///2H-Indole-2-carboxylic acid, 3,5-dihydro-6-hydroxy-5-oxo-, (S)-///2-L-carboxy-2,3-dihydroindole-5,6-quinone///AC1NUSDM///1H-Indole-2-carboxylicacid, 2,3,5,6-tetrahydro-5,6-dioxo-, (2S)-///CHEBI:15772///CTK2C2344///CTK3E6985///89762-39-0///HE268375///C01693///(2S)-5,6-dioxo-2,3-dihydro-1H-indole-2-carboxylic acid///(2S)-5,6-dioxo-2,3,5,6-tetrahydro-1H-indole-2-carboxylic acid///(2S)-5-Oxo-6-hydroxy-2,3-dihydro-5H-indole-2alpha-carboxylic acid///62322-83-2",null,128120,"CHEBI:57509///CHEBI:15772","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57509///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15772","The L-enantiomer of dopachrome.///Conjugate base of L-dopachrome.","C9H7NO4",{"$nulls":3},"InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/t6-/m0/s1","VJNCICVKUHKIIV-LURJTMIESA-N",null,"C01693","http://www.genome.jp/dbget-bin/www_bget?C01693",null,null,"L-DOPACHROME",193.037507704,"L-dopachrome","InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)","VJNCICVKUHKIIV-UHFFFAOYSA-N","InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/t6-/m0/s1","VJNCICVKUHKIIV-LURJTMIESA-N",0,1,0,5459802,"http://pubchem.ncbi.nlm.nih.gov/compound/5459802","chebi///metacyc","L-dopachrome///2H-Indole-2-carboxylic acid, 3,5-dihydro-6-hydroxy-5-oxo-, (S)-///2-L-carboxy-2,3-dihydroindole-5,6-quinone///AC1NUSDM///1H-Indole-2-carboxylicacid, 2,3,5,6-tetrahydro-5,6-dioxo-, (2S)-///CHEBI:15772///CTK2C2344///CTK3E6985///89762-39-0///HE268375///C01693///(2S)-5,6-dioxo-2,3-dihydro-1H-indole-2-carboxylic acid///(2S)-5,6-dioxo-2,3,5,6-tetrahydro-1H-indole-2-carboxylic acid///(2S)-5-Oxo-6-hydroxy-2,3-dihydro-5H-indole-2alpha-carboxylic acid///62322-83-2",null,4625,"ND","GenotypeAN2",609346.29375,130005.946132,4.68706479882,2.24219576943E-3,"194.1179@1.29",0.0198283099882,1.29]
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[194,3.0187015,46373212,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.090816497802734, 22754.146484375), (56.4705810546875, 19588.392578125), (65.039505004882812, 57920.71484375), (65.196754455566406, 20074.5390625), (67.042594909667969, 48109.44921875), (67.055145263671875, 31707.04296875), (68.051017761230469, 24533.595703125), (71.930221557617188, 39070.16796875), (73.053382873535156, 22919.7265625), (78.034912109375, 31511.236328125), (80.060173034667969, 20144.77734375), (81.978408813476562, 21544.435546875), (86.451576232910156, 21797.76171875), (88.570594787597656, 22361.275390625), (95.037376403808594, 372198.90625), (95.049980163574219, 1492309.25), (102.07097625732422, 23965.666015625), (106.02973175048828, 87259.9609375), (107.0372314453125, 256567.796875), (110.06076812744141, 4177599.5), (111.06404113769531, 43579.37109375), (111.32013702392578, 23675.091796875), (113.96408843994141, 28764.572265625), (120.04484558105469, 175272.671875), (122.06076049804688, 504079.46875), (123.04467010498047, 373447.84375), (130.96682739257812, 159402.6875), (134.02432250976562, 126897.1015625), (136.03982543945312, 51806.52734375), (138.055419921875, 574253.0), (141.05513000488281, 49037.40625), (148.97747802734375, 260768.65625), (149.04774475097656, 1185726.625), (149.06004333496094, 46986.875), (150.01954650878906, 112355.609375), (151.02699279785156, 546092.875), (161.05996704101562, 58234.953125), (162.50656127929688, 35504.28125), (165.04266357421875, 228315.671875), (166.05050659179688, 5588804.0), (167.05426025390625, 209664.171875), (176.53288269042969, 24168.708984375), (177.04240417480469, 131942.40625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CXMBCXQHOXUCEO-BYPYZUCNSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0106333572232,"CXMBCXQHOXUCEO-BYPYZUCNSA-N",19297,"CHEBI:864///CHEBI:16845","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:864///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16845","The (2S)-stereoisomer of 2,3,4,5-tetrahydrodipicolinic acid.","C7H9NO4",{"$nulls":3},"InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/t4-/m0/s1","CXMBCXQHOXUCEO-BYPYZUCNSA-N",null,"C03972","http://www.genome.jp/dbget-bin/www_bget?C03972",null,null,"DELTA1-PIPERIDEINE-2-6-DICARBOXYLATE",171.053157768,"L-2,3,4,5-tetrahydrodipicolinic acid","InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)","CXMBCXQHOXUCEO-UHFFFAOYSA-N","InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/t4-/m0/s1","CXMBCXQHOXUCEO-BYPYZUCNSA-N",0,1,0,440179,"http://pubchem.ncbi.nlm.nih.gov/compound/440179","chebi///metacyc","L-2,3,4,5-tetrahydrodipicolinic acid///(2S)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylic acid///L-2,3,4,5-Tetrahydrodipicolinate///(S)-2,3,4,5-Tetrahydropyridine-2,6-dicarboxylate///2,3,4,5-tetrahydrodipicolinate///AC1L98TV///L-Tetrahydrodipicolinic acid///CHEBI:864///SCHEMBL2899918///delta1-Piperidine-2,6-dicarboxylate///C03972",null,19297,"CHEBI:864///CHEBI:16845","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:864///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16845","The (2S)-stereoisomer of 2,3,4,5-tetrahydrodipicolinic acid.","C7H9NO4",{"$nulls":3},"InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/t4-/m0/s1","CXMBCXQHOXUCEO-BYPYZUCNSA-N",null,"C03972","http://www.genome.jp/dbget-bin/www_bget?C03972",null,null,"DELTA1-PIPERIDEINE-2-6-DICARBOXYLATE",171.053157768,"L-2,3,4,5-tetrahydrodipicolinic acid","InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)","CXMBCXQHOXUCEO-UHFFFAOYSA-N","InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/t4-/m0/s1","CXMBCXQHOXUCEO-BYPYZUCNSA-N",0,1,0,440179,"http://pubchem.ncbi.nlm.nih.gov/compound/440179","chebi///metacyc","L-2,3,4,5-tetrahydrodipicolinic acid///(2S)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylic acid///L-2,3,4,5-Tetrahydrodipicolinate///(S)-2,3,4,5-Tetrahydropyridine-2,6-dicarboxylate///2,3,4,5-tetrahydrodipicolinate///AC1L98TV///L-Tetrahydrodipicolinic acid///CHEBI:864///SCHEMBL2899918///delta1-Piperidine-2,6-dicarboxylate///C03972",null,455,"ND","GenotypeAN2",-156575654.827,41349797.6228,-3.78661236158,0.00683303590279,"194.0451@2.86",0.0439132948079,2.86]
[194,2.1544802,2404807.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.257381439208984, 2094.8583984375), (60.065570831298828, 1564.47021484375), (62.626499176025391, 1545.3507080078125), (74.061019897460938, 216827.703125), (77.793670654296875, 1733.90625), (80.513603210449219, 2006.680419921875), (90.901771545410156, 1905.7017822265625), (91.055000305175781, 9925.80859375), (93.070762634277344, 29147.498046875), (95.049919128417969, 3794.910888671875), (96.617141723632812, 2244.81298828125), (101.15316009521484, 1924.2474365234375), (103.05488586425781, 8380.19921875), (105.07057189941406, 3607.44970703125), (121.06539154052734, 682821.8125), (122.06874084472656, 20534.896484375), (133.06535339355469, 3760.447021484375), (136.07591247558594, 3874.239990234375), (141.970458984375, 4518.724609375), (145.02932739257812, 3074.180908203125), (148.07633972167969, 4440.6513671875), (149.06004333496094, 27011.7578125), (149.07933044433594, 2093.427734375), (150.05548095703125, 4248.13671875), (161.06057739257812, 13725.6552734375), (162.06449890136719, 2270.094970703125), (163.07536315917969, 2613.592529296875), (166.05007934570312, 8821.3857421875), (170.97319030761719, 4281.64404296875), (176.97142028808594, 3936.690185546875), (177.05499267578125, 10386.01953125), (177.10014343261719, 4137.828125), (193.0623779296875, 2750.686279296875), (193.08544921875, 2093.6953125), (194.04541015625, 10896.845703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WVACHJAKQMSYSU-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0394463283382,"WVACHJAKQMSYSU-UHFFFAOYSA-N",137580,{"$nulls":3},"C11H15NO2",{"$nulls":3},"InChI=1S/C11H15NO2/c1-7(12)5-9-3-4-10-11(8(9)2)14-6-13-10/h3-4,7H,5-6,12H2,1-2H3","WVACHJAKQMSYSU-UHFFFAOYSA-N",{"$nulls":6},193.11027872,"2-Methyl-MDA","InChI=1S/C11H15NO2/c1-7(12)5-9-3-4-10-11(8(9)2)14-6-13-10/h3-4,7H,5-6,12H2,1-2H3","WVACHJAKQMSYSU-UHFFFAOYSA-N","InChI=1S/C11H15NO2/c1-7(12)5-9-3-4-10-11(8(9)2)14-6-13-10/h3-4,7H,5-6,12H2,1-2H3","WVACHJAKQMSYSU-UHFFFAOYSA-N",0,1,0,10104064,"http://pubchem.ncbi.nlm.nih.gov/compound/10104064","wikidata","2-Methyl-MDA///CHEMBL6391///691876-73-0///SCHEMBL1067408///BDBM50063547///HE094983///1-(4-Methyl-1,3-benzodioxole-5-yl)propane-2-amine///1-Methyl-2-(4-methyl-benzo[1,3]dioxol-5-yl)-ethylamine",null,137580,{"$nulls":3},"C11H15NO2",{"$nulls":3},"InChI=1S/C11H15NO2/c1-7(12)5-9-3-4-10-11(8(9)2)14-6-13-10/h3-4,7H,5-6,12H2,1-2H3","WVACHJAKQMSYSU-UHFFFAOYSA-N",{"$nulls":6},193.11027872,"2-Methyl-MDA","InChI=1S/C11H15NO2/c1-7(12)5-9-3-4-10-11(8(9)2)14-6-13-10/h3-4,7H,5-6,12H2,1-2H3","WVACHJAKQMSYSU-UHFFFAOYSA-N","InChI=1S/C11H15NO2/c1-7(12)5-9-3-4-10-11(8(9)2)14-6-13-10/h3-4,7H,5-6,12H2,1-2H3","WVACHJAKQMSYSU-UHFFFAOYSA-N",0,1,0,10104064,"http://pubchem.ncbi.nlm.nih.gov/compound/10104064","wikidata","2-Methyl-MDA///CHEMBL6391///691876-73-0///SCHEMBL1067408///BDBM50063547///HE094983///1-(4-Methyl-1,3-benzodioxole-5-yl)propane-2-amine///1-Methyl-2-(4-methyl-benzo[1,3]dioxol-5-yl)-ethylamine",null,455,"ND","GenotypeAN2",-156575654.827,41349797.6228,-3.78661236158,0.00683303590279,"194.0451@2.86",0.0439132948079,2.86]
[194,2.1544802,2404807.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.257381439208984, 2094.8583984375), (60.065570831298828, 1564.47021484375), (62.626499176025391, 1545.3507080078125), (74.061019897460938, 216827.703125), (77.793670654296875, 1733.90625), (80.513603210449219, 2006.680419921875), (90.901771545410156, 1905.7017822265625), (91.055000305175781, 9925.80859375), (93.070762634277344, 29147.498046875), (95.049919128417969, 3794.910888671875), (96.617141723632812, 2244.81298828125), (101.15316009521484, 1924.2474365234375), (103.05488586425781, 8380.19921875), (105.07057189941406, 3607.44970703125), (121.06539154052734, 682821.8125), (122.06874084472656, 20534.896484375), (133.06535339355469, 3760.447021484375), (136.07591247558594, 3874.239990234375), (141.970458984375, 4518.724609375), (145.02932739257812, 3074.180908203125), (148.07633972167969, 4440.6513671875), (149.06004333496094, 27011.7578125), (149.07933044433594, 2093.427734375), (150.05548095703125, 4248.13671875), (161.06057739257812, 13725.6552734375), (162.06449890136719, 2270.094970703125), (163.07536315917969, 2613.592529296875), (166.05007934570312, 8821.3857421875), (170.97319030761719, 4281.64404296875), (176.97142028808594, 3936.690185546875), (177.05499267578125, 10386.01953125), (177.10014343261719, 4137.828125), (193.0623779296875, 2750.686279296875), (193.08544921875, 2093.6953125), (194.04541015625, 10896.845703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RSWXAGBBPCRION-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.200157779588,"RSWXAGBBPCRION-UHFFFAOYSA-N",109561,"CHEBI:34447","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34447","A monocarboxylic acid that is 1,2,3,4-tetrahydronaphthalene which is substituted at position 6 by a carboxylic acid group.","C11H12O2",{"$nulls":3},"InChI=1S/C11H12O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2,(H,12,13)","RSWXAGBBPCRION-UHFFFAOYSA-N",null,"C14111","http://www.genome.jp/dbget-bin/www_bget?C14111",{"$nulls":3},176.083729624,"1131-63-1","InChI=1S/C11H12O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2,(H,12,13)","RSWXAGBBPCRION-UHFFFAOYSA-N","InChI=1S/C11H12O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2,(H,12,13)","RSWXAGBBPCRION-UHFFFAOYSA-N",0,1,0,70804,"http://pubchem.ncbi.nlm.nih.gov/compound/70804","chebi","1131-63-1///5,6,7,8-Tetrahydro-2-naphthoic acid///5,6,7,8-tetrahydronaphthalene-2-carboxylic acid///1,2,3,4-Tetrahydronaphthalene-6-carboxylic acid///5,6,7,8-Tetrahydro-naphthalene-2-carboxylic acid///tetralin-beta-carboxylic acid///5,6,7,8-Tetrahydro-2-naphthalenecarboxylic acid///AE-562/43286930///AC1L2EWD///C14111///AC1Q5U2A///AC1Q73SH///tetralin-|A-carboxylic acid///678856_ALDRICH///ACMC-1C815///SCHEMBL1713977///CHEBI:34447///RSWXAGBBPCRION-UHFFFAOYSA-N///HMS1697I20///HMS3650C15///ALBB-006251///ZINC4219010///EINECS 214-469-6///AR-1G6064///NSC131342///SBB010597///STK500340///AKOS000200683///1,2,3,4-tetrahydro-6-naphthoic acid///CT-1072///MCULE-9511368701///NSC-131342///5,6,7,8-Tetrahedro-2-naphthoic acid///AK187910///BAS 12968469///OR028758///OR183165///TC-168449///TR-002519///FT-0619803///ST45028721///EN300-18780///A-8512///2-Naphthalenecarboxylicacid, 5,6,7,8-tetrahydro-///I04-4397///T5232786///F2124-0810",null,109561,"CHEBI:34447","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34447","A monocarboxylic acid that is 1,2,3,4-tetrahydronaphthalene which is substituted at position 6 by a carboxylic acid group.","C11H12O2",{"$nulls":3},"InChI=1S/C11H12O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2,(H,12,13)","RSWXAGBBPCRION-UHFFFAOYSA-N",null,"C14111","http://www.genome.jp/dbget-bin/www_bget?C14111",{"$nulls":3},176.083729624,"1131-63-1","InChI=1S/C11H12O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2,(H,12,13)","RSWXAGBBPCRION-UHFFFAOYSA-N","InChI=1S/C11H12O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2,(H,12,13)","RSWXAGBBPCRION-UHFFFAOYSA-N",0,1,0,70804,"http://pubchem.ncbi.nlm.nih.gov/compound/70804","chebi","1131-63-1///5,6,7,8-Tetrahydro-2-naphthoic acid///5,6,7,8-tetrahydronaphthalene-2-carboxylic acid///1,2,3,4-Tetrahydronaphthalene-6-carboxylic acid///5,6,7,8-Tetrahydro-naphthalene-2-carboxylic acid///tetralin-beta-carboxylic acid///5,6,7,8-Tetrahydro-2-naphthalenecarboxylic acid///AE-562/43286930///AC1L2EWD///C14111///AC1Q5U2A///AC1Q73SH///tetralin-|A-carboxylic acid///678856_ALDRICH///ACMC-1C815///SCHEMBL1713977///CHEBI:34447///RSWXAGBBPCRION-UHFFFAOYSA-N///HMS1697I20///HMS3650C15///ALBB-006251///ZINC4219010///EINECS 214-469-6///AR-1G6064///NSC131342///SBB010597///STK500340///AKOS000200683///1,2,3,4-tetrahydro-6-naphthoic acid///CT-1072///MCULE-9511368701///NSC-131342///5,6,7,8-Tetrahedro-2-naphthoic acid///AK187910///BAS 12968469///OR028758///OR183165///TC-168449///TR-002519///FT-0619803///ST45028721///EN300-18780///A-8512///2-Naphthalenecarboxylicacid, 5,6,7,8-tetrahydro-///I04-4397///T5232786///F2124-0810",null,4625,"ND","GenotypeAN2",609346.29375,130005.946132,4.68706479882,2.24219576943E-3,"194.1179@1.29",0.0198283099882,1.29]
[194,4.890092,12410650,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.224933624267578, 9636.0595703125), (51.894622802734375, 4364.82666015625), (53.256370544433594, 5523.0703125), (53.295005798339844, 5228.69384765625), (57.070972442626953, 6081.53857421875), (65.039680480957031, 11197.6279296875), (71.952934265136719, 7931.5048828125), (76.576225280761719, 4630.6015625), (77.794296264648438, 4644.828125), (78.883171081542969, 4380.70947265625), (79.055137634277344, 30644.30859375), (80.050559997558594, 10484.685546875), (91.054908752441406, 41844.50390625), (92.050209045410156, 127470.2578125), (93.070648193359375, 7053.2822265625), (95.049697875976562, 6701.97705078125), (102.09214782714844, 5469.705078125), (103.05474853515625, 6363.7490234375), (105.070556640625, 230809.140625), (106.06691741943359, 7793.4052734375), (106.07395172119141, 52407.33203125), (106.37561798095703, 8431.3837890625), (107.08612060546875, 11645.447265625), (109.05332946777344, 5691.81103515625), (110.060791015625, 8679.84375), (111.96916198730469, 22700.146484375), (112.65394592285156, 5926.77685546875), (112.96724700927734, 11474.197265625), (115.05474853515625, 46714.94140625), (117.07038116455078, 28719.21484375), (117.58111572265625, 5668.4404296875), (119.07332611083984, 7175.67529296875), (130.01766967773438, 9963.6982421875), (132.08106994628906, 6885.66015625), (133.06529235839844, 302445.90625), (134.06852722167969, 83925.8359375), (134.09657287597656, 9451.15625), (138.70599365234375, 8573.7763671875), (145.02854919433594, 6648.73828125), (149.06010437011719, 38118.09765625), (150.00752258300781, 5329.4853515625), (152.107421875, 3979569.0), (153.11105346679688, 102659.5625), (161.06019592285156, 495317.90625), (162.06358337402344, 179792.453125), (163.14509582519531, 12024.7841796875), (166.05079650878906, 25421.060546875), (167.55442810058594, 7560.61962890625), (172.87986755371094, 5966.5498046875), (177.05523681640625, 7536.595703125), (180.10238647460938, 2948873.5), (181.10585021972656, 103692.7421875), (193.08599853515625, 65073.3984375), (194.04550170898438, 32229.556640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WJSDHUCWMSHDCR-YVMONPNESA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0138211846861,"WJSDHUCWMSHDCR-YVMONPNESA-N",134593,{"$nulls":3},"C11H12O2","HMDB29699","http://www.hmdb.ca/metabolites/HMDB29699",null,"InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3/b8-5-","WJSDHUCWMSHDCR-YVMONPNESA-N",{"$nulls":6},176.083729624,"(Z)-Cinnamyl acetate","InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3","WJSDHUCWMSHDCR-UHFFFAOYSA-N","InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3/b8-5-","WJSDHUCWMSHDCR-YVMONPNESA-N",0,1,0,5315912,"http://pubchem.ncbi.nlm.nih.gov/compound/5315912","hmdb","(Z)-Cinnamyl acetate///UNII-F2OM1ON84F///77134-01-1///cis-Cinnamyl acetate///AC1NSTN2///Cinnamyl acetate, (Z)-///F2OM1ON84F///(Z)-Cinnamyl alcohol acetate///Cinnamyl acetate cis-form [MI]///SCHEMBL12123424///WJSDHUCWMSHDCR-YVMONPNESA-N///ZINC8616481///[(Z)-3-phenylprop-2-enyl] acetate///(2Z)-3-phenylprop-2-en-1-yl acetate///CJ-13294///OR083062///2-Propen-1-ol, 3-phenyl-, 1-acetate, (2Z)-",null,134593,{"$nulls":3},"C11H12O2","HMDB29699","http://www.hmdb.ca/metabolites/HMDB29699",null,"InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3/b8-5-","WJSDHUCWMSHDCR-YVMONPNESA-N",{"$nulls":6},176.083729624,"(Z)-Cinnamyl acetate","InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3","WJSDHUCWMSHDCR-UHFFFAOYSA-N","InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3/b8-5-","WJSDHUCWMSHDCR-YVMONPNESA-N",0,1,0,5315912,"http://pubchem.ncbi.nlm.nih.gov/compound/5315912","hmdb","(Z)-Cinnamyl acetate///UNII-F2OM1ON84F///77134-01-1///cis-Cinnamyl acetate///AC1NSTN2///Cinnamyl acetate, (Z)-///F2OM1ON84F///(Z)-Cinnamyl alcohol acetate///Cinnamyl acetate cis-form [MI]///SCHEMBL12123424///WJSDHUCWMSHDCR-YVMONPNESA-N///ZINC8616481///[(Z)-3-phenylprop-2-enyl] acetate///(2Z)-3-phenylprop-2-en-1-yl acetate///CJ-13294///OR083062///2-Propen-1-ol, 3-phenyl-, 1-acetate, (2Z)-",null,455,"ND","GenotypeAN2",-156575654.827,41349797.6228,-3.78661236158,0.00683303590279,"194.0451@2.86",0.0439132948079,2.86]
[194,2.3437494,8461611,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.561172485351562, 2996.570556640625), (54.851787567138672, 3141.688232421875), (65.039306640625, 7484.5517578125), (67.042549133300781, 8202.77734375), (71.116600036621094, 3691.025146484375), (74.060989379882812, 68858.140625), (80.050277709960938, 5954.7646484375), (89.060638427734375, 36618.23828125), (91.055137634277344, 7594.97607421875), (93.070716857910156, 6132.25830078125), (105.07059478759766, 48910.10546875), (106.07345581054688, 5803.853515625), (107.04985809326172, 6318.66650390625), (108.04499053955078, 19277.96875), (110.02433013916016, 7311.7626953125), (110.06077575683594, 8500.8193359375), (111.04456329345703, 8106.62060546875), (121.02857208251953, 4623.26708984375), (121.0653076171875, 232106.046875), (133.06526184082031, 84224.046875), (133.08688354492188, 5086.240234375), (134.02395629882812, 27458.13671875), (134.06874084472656, 13602.953125), (136.0396728515625, 111776.78125), (138.05503845214844, 46831.95703125), (139.05889892578125, 3727.512451171875), (146.06033325195312, 14235.703125), (148.03919982910156, 4215.763671875), (149.06010437011719, 28637.703125), (150.05552673339844, 7545.603515625), (151.02679443359375, 568689.0625), (152.03121948242188, 9281.38671875), (161.04661560058594, 6798.68408203125), (161.06007385253906, 149804.40625), (162.06303405761719, 28882.05078125), (164.03459167480469, 374059.6875), (165.038330078125, 7674.25146484375), (166.05033874511719, 1211149.5), (167.05404663085938, 34397.96484375), (169.03733825683594, 116460.2734375), (170.97331237792969, 4290.76806640625), (176.03501892089844, 40468.2265625), (177.05465698242188, 18618.791015625), (179.02175903320312, 476933.6875), (180.02529907226562, 14369.2919921875), (193.0614013671875, 24564.126953125), (193.08595275878906, 5520.67333984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VAOCPAMSLUNLGC-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.31432062704e-05,"d":"5.31E-05"},"VAOCPAMSLUNLGC-UHFFFAOYSA-N",125894,"CHEBI:50687///CHEBI:6909///CHEBI:64682","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50687///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:6909///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64682","A member of the class of imidazoles substituted at C-1, -2 and -5 with 2-hydroxyethyl, nitro and methyl groups respectively. It has activity against anaerobic bacteria and protozoa, and has a radiosensitising effect on hypoxic tumour cells. It may be given by mouth in tablets, or as the benzoate in an oral suspension. The hydrochloride salt can be used in intravenous infusions. Metronidazole is a prodrug and is selective for anaerobic bacteria due to their ability to intracellularly reduce the nitro group of metronidazole to give nitroso-containing intermediates. These can covalently bind to DNA, disrupting its helical structure, inducing DNA strand breaks and inhibiting bacterial nucleic acid synthesis, ultimately resulting in bacterial cell death.///A hydrochloride salt resulting from the mixture of equimolar amounts of metronidazole and hydrogen chloride.///An organic cation resulting from the addition of a proton to metronidazole.","C6H9N3O3","HMDB15052","http://www.hmdb.ca/metabolites/HMDB15052",null,"InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3","VAOCPAMSLUNLGC-UHFFFAOYSA-N",{"$nulls":6},171.064391148,"metronidazole","InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3","VAOCPAMSLUNLGC-UHFFFAOYSA-N","InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3","VAOCPAMSLUNLGC-UHFFFAOYSA-N",0,1,0,4173,"http://pubchem.ncbi.nlm.nih.gov/compound/4173","chebi///wikidata///hmdb","metronidazole///443-48-1///Flagyl///Metronidazol///Novonidazol///Trichopol///Vagilen///2-Methyl-5-nitroimidazole-1-ethanol///Clont///MetroGel///Gineflavir///Meronidal///Metronidaz///Takimetol///Trichazol///Trikacide///Danizol///Deflamon///Efloran///Entizol///Orvagil///Trichex///Trikozol///Trivazol///Vagimid///Arilin///Elyzol///Klion///Klont///Nalox///Tricowas B///Acromona///Anagiardil///Flagemona///Flagesol///Giatricol///Protostat///Sanatrichom///Trichocide///Trichomol///Tricocet///Trikamon///Trikojol///Wagitran///Atrivyl///Flagil///Mexibol///Monagyl///Monasin///Tricom",null,125894,"CHEBI:50687///CHEBI:6909///CHEBI:64682","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50687///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:6909///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64682","A member of the class of imidazoles substituted at C-1, -2 and -5 with 2-hydroxyethyl, nitro and methyl groups respectively. It has activity against anaerobic bacteria and protozoa, and has a radiosensitising effect on hypoxic tumour cells. It may be given by mouth in tablets, or as the benzoate in an oral suspension. The hydrochloride salt can be used in intravenous infusions. Metronidazole is a prodrug and is selective for anaerobic bacteria due to their ability to intracellularly reduce the nitro group of metronidazole to give nitroso-containing intermediates. These can covalently bind to DNA, disrupting its helical structure, inducing DNA strand breaks and inhibiting bacterial nucleic acid synthesis, ultimately resulting in bacterial cell death.///A hydrochloride salt resulting from the mixture of equimolar amounts of metronidazole and hydrogen chloride.///An organic cation resulting from the addition of a proton to metronidazole.","C6H9N3O3","HMDB15052","http://www.hmdb.ca/metabolites/HMDB15052",null,"InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3","VAOCPAMSLUNLGC-UHFFFAOYSA-N",{"$nulls":6},171.064391148,"metronidazole","InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3","VAOCPAMSLUNLGC-UHFFFAOYSA-N","InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3","VAOCPAMSLUNLGC-UHFFFAOYSA-N",0,1,0,4173,"http://pubchem.ncbi.nlm.nih.gov/compound/4173","chebi///wikidata///hmdb","metronidazole///443-48-1///Flagyl///Metronidazol///Novonidazol///Trichopol///Vagilen///2-Methyl-5-nitroimidazole-1-ethanol///Clont///MetroGel///Gineflavir///Meronidal///Metronidaz///Takimetol///Trichazol///Trikacide///Danizol///Deflamon///Efloran///Entizol///Orvagil///Trichex///Trikozol///Trivazol///Vagimid///Arilin///Elyzol///Klion///Klont///Nalox///Tricowas B///Acromona///Anagiardil///Flagemona///Flagesol///Giatricol///Protostat///Sanatrichom///Trichocide///Trichomol///Tricocet///Trikamon///Trikojol///Wagitran///Atrivyl///Flagil///Mexibol///Monagyl///Monasin///Tricom",null,10792,"ND","GenotypeAN2",719265.060258,246222.635698,2.92119795656,0.0223019450111,"193.6221@6.90",0.0969129141659,6.9]
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9130.2421875), (55.181163787841797, 3570.859619140625), (56.586601257324219, 3648.35693359375), (56.965847015380859, 18542.814453125), (59.197418212890625, 3901.763916015625), (65.039688110351562, 6489.83984375), (66.617706298828125, 4816.75927734375), (67.60699462890625, 4074.19775390625), (68.555892944335938, 3687.1865234375), (77.20599365234375, 4621.357421875), (79.055252075195312, 19798.9609375), (91.055046081542969, 44801.17578125), (91.233604431152344, 4637.83642578125), (92.058761596679688, 5607.3984375), (95.037399291992188, 9113.7353515625), (95.049903869628906, 203614.8125), (103.05524444580078, 17054.39453125), (105.07053375244141, 301670.5625), (106.07383728027344, 38047.6484375), (107.0372314453125, 16629.154296875), (107.04969024658203, 7881.767578125), (110.06067657470703, 218330.0), (111.04514312744141, 9482.6552734375), (111.96916198730469, 4505.34033203125), (112.96749877929688, 6945.7783203125), (115.05473327636719, 46052.9609375), (116.05837249755859, 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(159.52925109863281, 6062.2177734375), (161.06011962890625, 811478.6875), (162.06358337402344, 170204.859375), (163.63517761230469, 4093.120361328125), (166.05033874511719, 2766045.75), (167.05374145507812, 77990.3203125), (177.05509948730469, 87648.71875), (193.08641052246094, 109975.7890625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JVXXKQIRGQDWOJ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",7.72505472234E-4,"JVXXKQIRGQDWOJ-UHFFFAOYSA-N",58261,"CHEBI:88317","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:88317","A naphthalenecarboxamide resulting from the formal condensation of the carboxy group of 2-naphthoic acid with ammonia.","C11H9NO",{"$nulls":3},"InChI=1S/C11H9NO/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,12,13)","JVXXKQIRGQDWOJ-UHFFFAOYSA-N",{"$nulls":6},171.068413908,"2-Naphthamide","InChI=1S/C11H9NO/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,12,13)","JVXXKQIRGQDWOJ-UHFFFAOYSA-N","InChI=1S/C11H9NO/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,12,13)","JVXXKQIRGQDWOJ-UHFFFAOYSA-N",0,1,0,75245,"http://pubchem.ncbi.nlm.nih.gov/compound/75245","chebi","2-Naphthamide///Naphthalene-2-carboxamide///2243-82-5///2-Naphthalenecarboxamide///Naphthalene-2-carboxylic acid amide///CHEMBL154085///CHEBI:88317///JVXXKQIRGQDWOJ-UHFFFAOYSA-N///ST001936///beta-Naphthamide///beta-naphthylamide///isonaphthoic amide///.beta.-Naphthamid///2-Naphthamide #///.beta.-Naphthamide///naphthalene-2-amide///2-carbamoylnaphthalene///2-naphthalene carboxamide///AC1L2OCR///ACMC-20ak76///AC1Q5J3H///TimTec1_000199///SCHEMBL546633///ZINC36678///(2-Naphthalenylcarbonyl)-imidogen///HMS1534J01///EINECS 218-820-4///AR-1E4277///BDBM50440132///NSC171209///ZINC00036678///AKOS003827412///MCULE-6174673409///NSC-171209///VZ33466///NCGC00175368-01///AJ-08725///AK126301///OR002340///OR172520///ZB001016///DB-045922///KB-231835///TC-165849///4CH-022224///ST24040933///B-7998///BRD-K98106866-001-01-4///I14-56425///109978-88-3",null,58261,"CHEBI:88317","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:88317","A naphthalenecarboxamide resulting from the formal condensation of the carboxy group of 2-naphthoic acid with ammonia.","C11H9NO",{"$nulls":3},"InChI=1S/C11H9NO/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,12,13)","JVXXKQIRGQDWOJ-UHFFFAOYSA-N",{"$nulls":6},171.068413908,"2-Naphthamide","InChI=1S/C11H9NO/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,12,13)","JVXXKQIRGQDWOJ-UHFFFAOYSA-N","InChI=1S/C11H9NO/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,12,13)","JVXXKQIRGQDWOJ-UHFFFAOYSA-N",0,1,0,75245,"http://pubchem.ncbi.nlm.nih.gov/compound/75245","chebi","2-Naphthamide///Naphthalene-2-carboxamide///2243-82-5///2-Naphthalenecarboxamide///Naphthalene-2-carboxylic acid amide///CHEMBL154085///CHEBI:88317///JVXXKQIRGQDWOJ-UHFFFAOYSA-N///ST001936///beta-Naphthamide///beta-naphthylamide///isonaphthoic amide///.beta.-Naphthamid///2-Naphthamide #///.beta.-Naphthamide///naphthalene-2-amide///2-carbamoylnaphthalene///2-naphthalene carboxamide///AC1L2OCR///ACMC-20ak76///AC1Q5J3H///TimTec1_000199///SCHEMBL546633///ZINC36678///(2-Naphthalenylcarbonyl)-imidogen///HMS1534J01///EINECS 218-820-4///AR-1E4277///BDBM50440132///NSC171209///ZINC00036678///AKOS003827412///MCULE-6174673409///NSC-171209///VZ33466///NCGC00175368-01///AJ-08725///AK126301///OR002340///OR172520///ZB001016///DB-045922///KB-231835///TC-165849///4CH-022224///ST24040933///B-7998///BRD-K98106866-001-01-4///I14-56425///109978-88-3",null,455,"ND","GenotypeAN2",-156575654.827,41349797.6228,-3.78661236158,0.00683303590279,"194.0451@2.86",0.0439132948079,2.86]
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(74.097442626953125, 8180.00146484375), (79.055091857910156, 40272.1953125), (80.050300598144531, 10360.9033203125), (81.070793151855469, 11304.57421875), (91.054985046386719, 60150.16796875), (92.050285339355469, 132718.578125), (93.070381164550781, 10611.01953125), (94.331764221191406, 6982.0205078125), (103.05481719970703, 38384.80859375), (105.07054138183594, 411518.4375), (106.06627655029297, 22399.80859375), (106.07362365722656, 109500.8203125), (106.37542724609375, 9671.2802734375), (107.08602142333984, 8491.2509765625), (109.05327606201172, 9989.4794921875), (112.96725463867188, 25730.9375), (115.05466461181641, 88242.359375), (116.05817413330078, 11991.74609375), (117.07032012939453, 33661.55078125), (118.04197692871094, 27701.744140625), (118.06523132324219, 6556.29296875), (119.07329559326172, 9591.9228515625), (121.06529235839844, 10246.826171875), (123.63603210449219, 7411.35546875), (129.97904968261719, 11912.63671875), (130.01748657226562, 7788.873046875), (132.08103942871094, 8154.81591796875), (133.06523132324219, 577747.75), (134.06864929199219, 166155.921875), (134.09713745117188, 32655.1796875), (138.70631408691406, 7976.09228515625), (143.05049133300781, 7794.44140625), (143.06121826171875, 11957.71484375), (149.06001281738281, 47668.65625), (152.10739135742188, 4577620.5), (153.11105346679688, 140701.953125), (155.9759521484375, 8751.5498046875), (161.06016540527344, 1012604.3125), (162.0634765625, 361930.28125), (163.14453125, 13799.2890625), (166.05049133300781, 25028.408203125), (167.55441284179688, 8251.982421875), (177.05494689941406, 27194.119140625), (180.10235595703125, 3374685.5), (181.10589599609375, 150530.5625), (193.08662414550781, 106371.796875), (194.04501342773438, 25028.35546875), (194.0892333984375, 66707.625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OLENSVFSNAULML-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0914783311009,"OLENSVFSNAULML-UHFFFAOYSA-N",88071,{"$nulls":3},"C11H15NO2",{"$nulls":3},"InChI=1S/C11H15NO2/c1-7-3-9(4-8(2)12)5-10-11(7)14-6-13-10/h3,5,8H,4,6,12H2,1-2H3","OLENSVFSNAULML-UHFFFAOYSA-N",{"$nulls":6},193.11027872,"5-Methyl-MDA","InChI=1S/C11H15NO2/c1-7-3-9(4-8(2)12)5-10-11(7)14-6-13-10/h3,5,8H,4,6,12H2,1-2H3","OLENSVFSNAULML-UHFFFAOYSA-N","InChI=1S/C11H15NO2/c1-7-3-9(4-8(2)12)5-10-11(7)14-6-13-10/h3,5,8H,4,6,12H2,1-2H3","OLENSVFSNAULML-UHFFFAOYSA-N",0,1,0,10012829,"http://pubchem.ncbi.nlm.nih.gov/compound/10012829","wikidata","5-Methyl-MDA///CHEMBL6330///749191-14-8///5-Me-MDA///SCHEMBL12099308///BDBM50063546///3-Methyl-4,5-methylenedioxyamphetamine///5-Methyl-3,4-methylenedioxyamphetamine///AK331134///HE041762///HE107279///1-(7-Methyl-1,3-benzodioxole-5-yl)propane-2-amine///1-(7-methyl-2H-1,3-benzodioxol-5-yl)propan-2-amine///1-(7-Methylbenzo[d][1,3]dioxol-5-yl)propan-2-amine///3B1-007849///1-Methyl-2-(7-methyl-benzo[1,3]dioxol-5-yl)-ethylamine",null,88071,{"$nulls":3},"C11H15NO2",{"$nulls":3},"InChI=1S/C11H15NO2/c1-7-3-9(4-8(2)12)5-10-11(7)14-6-13-10/h3,5,8H,4,6,12H2,1-2H3","OLENSVFSNAULML-UHFFFAOYSA-N",{"$nulls":6},193.11027872,"5-Methyl-MDA","InChI=1S/C11H15NO2/c1-7-3-9(4-8(2)12)5-10-11(7)14-6-13-10/h3,5,8H,4,6,12H2,1-2H3","OLENSVFSNAULML-UHFFFAOYSA-N","InChI=1S/C11H15NO2/c1-7-3-9(4-8(2)12)5-10-11(7)14-6-13-10/h3,5,8H,4,6,12H2,1-2H3","OLENSVFSNAULML-UHFFFAOYSA-N",0,1,0,10012829,"http://pubchem.ncbi.nlm.nih.gov/compound/10012829","wikidata","5-Methyl-MDA///CHEMBL6330///749191-14-8///5-Me-MDA///SCHEMBL12099308///BDBM50063546///3-Methyl-4,5-methylenedioxyamphetamine///5-Methyl-3,4-methylenedioxyamphetamine///AK331134///HE041762///HE107279///1-(7-Methyl-1,3-benzodioxole-5-yl)propane-2-amine///1-(7-methyl-2H-1,3-benzodioxol-5-yl)propan-2-amine///1-(7-Methylbenzo[d][1,3]dioxol-5-yl)propan-2-amine///3B1-007849///1-Methyl-2-(7-methyl-benzo[1,3]dioxol-5-yl)-ethylamine",null,455,"ND","GenotypeAN2",-156575654.827,41349797.6228,-3.78661236158,0.00683303590279,"194.0451@2.86",0.0439132948079,2.86]
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(74.097442626953125, 8180.00146484375), (79.055091857910156, 40272.1953125), (80.050300598144531, 10360.9033203125), (81.070793151855469, 11304.57421875), (91.054985046386719, 60150.16796875), (92.050285339355469, 132718.578125), (93.070381164550781, 10611.01953125), (94.331764221191406, 6982.0205078125), (103.05481719970703, 38384.80859375), (105.07054138183594, 411518.4375), (106.06627655029297, 22399.80859375), (106.07362365722656, 109500.8203125), (106.37542724609375, 9671.2802734375), (107.08602142333984, 8491.2509765625), (109.05327606201172, 9989.4794921875), (112.96725463867188, 25730.9375), (115.05466461181641, 88242.359375), (116.05817413330078, 11991.74609375), (117.07032012939453, 33661.55078125), (118.04197692871094, 27701.744140625), (118.06523132324219, 6556.29296875), (119.07329559326172, 9591.9228515625), (121.06529235839844, 10246.826171875), (123.63603210449219, 7411.35546875), (129.97904968261719, 11912.63671875), (130.01748657226562, 7788.873046875), (132.08103942871094, 8154.81591796875), (133.06523132324219, 577747.75), (134.06864929199219, 166155.921875), (134.09713745117188, 32655.1796875), (138.70631408691406, 7976.09228515625), (143.05049133300781, 7794.44140625), (143.06121826171875, 11957.71484375), (149.06001281738281, 47668.65625), (152.10739135742188, 4577620.5), (153.11105346679688, 140701.953125), (155.9759521484375, 8751.5498046875), (161.06016540527344, 1012604.3125), (162.0634765625, 361930.28125), (163.14453125, 13799.2890625), (166.05049133300781, 25028.408203125), (167.55441284179688, 8251.982421875), (177.05494689941406, 27194.119140625), (180.10235595703125, 3374685.5), (181.10589599609375, 150530.5625), (193.08662414550781, 106371.796875), (194.04501342773438, 25028.35546875), (194.0892333984375, 66707.625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JUCARGIKESIVLB-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0164467549238,"JUCARGIKESIVLB-UHFFFAOYSA-N",57748,"CHEBI:77818","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:77818","An acetate ester obtained by formal O-acetylation of 3-mercaptohexanol.","C8H16O2S","HMDB38920","http://www.hmdb.ca/metabolites/HMDB38920",null,"InChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3","JUCARGIKESIVLB-UHFFFAOYSA-N",{"$nulls":3},"LMFA05000540","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA05000540",null,176.087100752,"3-Mercaptohexyl acetate","InChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3","JUCARGIKESIVLB-UHFFFAOYSA-N","InChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3","JUCARGIKESIVLB-UHFFFAOYSA-N",0,1,0,518810,"http://pubchem.ncbi.nlm.nih.gov/compound/518810","chebi///lipidmaps///hmdb","3-Mercaptohexyl acetate///136954-20-6///3-Sulfanylhexyl acetate///3-mercapto-1-hexanol acetate///3-thiohexyl acetate///3-mercapto-1-hexanolacetate///1-Hexanol, 3-mercapto-,1-acetate///1-Hexanol, 3-mercapto-, 1-acetate///SBB056433///3-Sulphanylhexyl acetate///3-Sulfanylhexyl acetate #///ACMC-20e44r///AC1LAR85///3-Mercaptohex-1-yl acetate///SCHEMBL112254///Jsp002226///CHEBI:77818///CTK4C0564///JUCARGIKESIVLB-UHFFFAOYSA-N///3- Mercapto-1-hexanol-1-acetate///Acetic Acid 3-Mercaptohexyl Ester///ACT03723///LMFA05000540///AKOS006345214///CM-1307///AK112439///AN-31925///OR023506///AB1006089///FT-0643262///M2497///ST24042258///Y-9400///I09-1327",null,57748,"CHEBI:77818","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:77818","An acetate ester obtained by formal O-acetylation of 3-mercaptohexanol.","C8H16O2S","HMDB38920","http://www.hmdb.ca/metabolites/HMDB38920",null,"InChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3","JUCARGIKESIVLB-UHFFFAOYSA-N",{"$nulls":3},"LMFA05000540","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA05000540",null,176.087100752,"3-Mercaptohexyl acetate","InChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3","JUCARGIKESIVLB-UHFFFAOYSA-N","InChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3","JUCARGIKESIVLB-UHFFFAOYSA-N",0,1,0,518810,"http://pubchem.ncbi.nlm.nih.gov/compound/518810","chebi///lipidmaps///hmdb","3-Mercaptohexyl acetate///136954-20-6///3-Sulfanylhexyl acetate///3-mercapto-1-hexanol acetate///3-thiohexyl acetate///3-mercapto-1-hexanolacetate///1-Hexanol, 3-mercapto-,1-acetate///1-Hexanol, 3-mercapto-, 1-acetate///SBB056433///3-Sulphanylhexyl acetate///3-Sulfanylhexyl acetate #///ACMC-20e44r///AC1LAR85///3-Mercaptohex-1-yl acetate///SCHEMBL112254///Jsp002226///CHEBI:77818///CTK4C0564///JUCARGIKESIVLB-UHFFFAOYSA-N///3- Mercapto-1-hexanol-1-acetate///Acetic Acid 3-Mercaptohexyl Ester///ACT03723///LMFA05000540///AKOS006345214///CM-1307///AK112439///AN-31925///OR023506///AB1006089///FT-0643262///M2497///ST24042258///Y-9400///I09-1327",null,10792,"ND","GenotypeAN2",719265.060258,246222.635698,2.92119795656,0.0223019450111,"193.6221@6.90",0.0969129141659,6.9]
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acrylate///2-ethyihexyl acrylate///Octyl Acrylate Monomer///2-Ethylhexanol acrylate///2EHA///Octyl acrylate (Related)///Acrylic acid 2-ethylhexyl///ACMC-209t5l///AC1L1P7P///AC1Q2V9P///AC1Q62ZE///SCHEMBL14869///KSC175O1R///2-Ethylhexyl Acrylate Monomer///290815_ALDRICH///Ethyl hexyl acrylate (Related)///acrylic acid 2-ethylhexyl ester///Jsp000329///CHEMBL1574328///67262_FLUKA///CTK0H5718///Acrylic Acid Octyl Ester Monomer///NSC4803///2-Ethylhexyl acrylate, homopolymer///LS-89///2-Ethylhexyl ester of acrylic acid///NSC-4803///Tox21_202053///Tox21_303227///WLN: 4Y2 & 1OV1U1///5896AF///ANW-42055///AR-1E1594///AKOS015894409///2-Propenoic acid, octylester, branched///MCULE-8917913993///RL00146///TRA0084310///Acrylic Acid 2-Ethylhexyl Ester 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ACRYLATE///103-11-7///2-Propenoic acid, 2-ethylhexyl ester///2-Ethyl-1-hexyl acrylate///2-Ethylhexyl 2-propenoate///Acrylic acid, 2-ethylhexyl ester///2-ETHYLHEXYLACRYLATE///2-ethylhexyl prop-2-enoate///1-Hexanol, 2-ethyl-, acrylate///NSC 4803///Mono(2-ethylhexyl) acrylate///CCRIS 3430///CHEBI:82465///HSDB 1121///2-Ethylhexylester kyseliny akrylove///EINECS 203-080-7///EINECS 215-330-2///BRN 1765828///AI3-03833///2-Ethylhexylester kyseliny akrylove [Czech]///DSSTox_CID_5297///DSSTox_RID_77732///DSSTox_GSID_25297///2-Propenoic acid, 2-ethylhexyl ester, homopolymer///(+/-)-Acrylic acid 2-ethylhexyl ester///9003-77-4///CAS-103-11-7///2-ethylexyl acrylate///1-Hexanol, acrylate///2-ethyihexyl acrylate///Octyl Acrylate Monomer///2-Ethylhexanol acrylate///2EHA///Octyl acrylate (Related)///Acrylic acid 2-ethylhexyl///ACMC-209t5l///AC1L1P7P///AC1Q2V9P///AC1Q62ZE///SCHEMBL14869///KSC175O1R///2-Ethylhexyl Acrylate Monomer///290815_ALDRICH///Ethyl hexyl acrylate (Related)///acrylic acid 2-ethylhexyl ester///Jsp000329///CHEMBL1574328///67262_FLUKA///CTK0H5718///Acrylic Acid Octyl Ester Monomer///NSC4803///2-Ethylhexyl acrylate, homopolymer///LS-89///2-Ethylhexyl ester of acrylic acid///NSC-4803///Tox21_202053///Tox21_303227///WLN: 4Y2 & 1OV1U1///5896AF///ANW-42055///AR-1E1594///AKOS015894409///2-Propenoic acid, octylester, branched///MCULE-8917913993///RL00146///TRA0084310///Acrylic Acid 2-Ethylhexyl Ester Monomer///NCGC00091115-01///NCGC00091115-02///NCGC00091115-03///NCGC00256960-01///NCGC00259602-01///AN-19449///LP028336///OR033971///SC-16431///DB-030721///KB-170363///LS-123641///TR-000717///A0144///FT-0612226///ST50411281///C19420///3B4-0082///I04-9125///Q-200277///I14-17780///126830-02-2///126830-03-3///1329996-89-5///78733-32-1///84948-57-2",null,12504,"ND","GenotypeAN2",-63051.330578,20108.6750449,-3.13552884201,0.0164818342898,"207.1365@2.64",0.0790898897528,2.64]
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propanoate///3-Heptenyl 2-methylpropanoate, trans-///LS-2788///[(E)-hept-3-enyl] 2-methylpropanoate///2-Methylpropionic acid 3-heptenyl ester///3-Heptenyl 2-methyl propanoate, (E)-///LP005040///2-Methylpropanoic acid (E)-3-heptenyl ester///trans-3-Heptenyl 2-methylpropanoate [FIFH]///Propanoic acid, 2-methyl-, (3E)-3-heptenyl ester///Propanoic acid, 2-methyl-, (3E)-3-hepten-1-yl ester///207801-32-9",null,107952,{"$nulls":3},"C11H20O2","HMDB32308","http://www.hmdb.ca/metabolites/HMDB32308",null,"InChI=1S/C11H20O2/c1-4-5-6-7-8-9-13-11(12)10(2)3/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+","RMOVDPSOWOBAKR-VOTSOKGWSA-N",{"$nulls":6},184.14632988,"UNII-80DQ93V6ZN","InChI=1S/C11H20O2/c1-4-5-6-7-8-9-13-11(12)10(2)3/h6-7,10H,4-5,8-9H2,1-3H3","RMOVDPSOWOBAKR-UHFFFAOYSA-N","InChI=1S/C11H20O2/c1-4-5-6-7-8-9-13-11(12)10(2)3/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+","RMOVDPSOWOBAKR-VOTSOKGWSA-N",0,1,0,6437137,"http://pubchem.ncbi.nlm.nih.gov/compound/6437137","hmdb","UNII-80DQ93V6ZN///trans-3-heptenyl 2-methylpropanoate///(3E)-HEPT-3-EN-1-YL 2-METHYLPROPANOATE///67801-45-0///EINECS 267-166-6///Propanoic acid, 2-methyl-, 3-heptenyl ester///Propanoic acid, 2-methyl-, 3-hepten-1-yl ester///AC1O5N2Z///FEMA No. 3494///80DQ93V6ZN///SCHEMBL4228073///SCHEMBL4228076///(E)-3-Heptenyl 2-methylpropanoate///ZINC5819412///trans-3-Heptenyl 2-methyl propanoate///3-Heptenyl 2-methylpropanoate, trans-///LS-2788///[(E)-hept-3-enyl] 2-methylpropanoate///2-Methylpropionic acid 3-heptenyl ester///3-Heptenyl 2-methyl propanoate, (E)-///LP005040///2-Methylpropanoic acid (E)-3-heptenyl ester///trans-3-Heptenyl 2-methylpropanoate [FIFH]///Propanoic acid, 2-methyl-, (3E)-3-heptenyl ester///Propanoic acid, 2-methyl-, (3E)-3-hepten-1-yl ester///207801-32-9",null,12504,"ND","GenotypeAN2",-63051.330578,20108.6750449,-3.13552884201,0.0164818342898,"207.1365@2.64",0.0790898897528,2.64]
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0.00054857990946]",0.00207464988634,"PHXATPHONSXBIL-JTQLQIEISA-N",93687,"CHEBI:10580","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:10580",null,"C11H20O2",{"$nulls":3},"InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3/t10-/m0/s1","PHXATPHONSXBIL-JTQLQIEISA-N",null,"C08571","http://www.genome.jp/dbget-bin/www_bget?C08571",{"$nulls":3},184.14632988,"AC1L9BEV","InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3","PHXATPHONSXBIL-UHFFFAOYSA-N","InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3/t10-/m0/s1","PHXATPHONSXBIL-JTQLQIEISA-N",0,1,0,441644,"http://pubchem.ncbi.nlm.nih.gov/compound/441644","chebi","AC1L9BEV///(S)-4-UNDECANOLIDE///(S)-5-Heptyloxolane-2-one///(5S)-5-heptyloxolan-2-one///SCHEMBL333202///CHEBI:10580///ZINC8221195///LP003001///C08571///UNII-QB1T0AG2YL component PHXATPHONSXBIL-JTQLQIEISA-N",null,93687,"CHEBI:10580","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:10580",null,"C11H20O2",{"$nulls":3},"InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3/t10-/m0/s1","PHXATPHONSXBIL-JTQLQIEISA-N",null,"C08571","http://www.genome.jp/dbget-bin/www_bget?C08571",{"$nulls":3},184.14632988,"AC1L9BEV","InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3","PHXATPHONSXBIL-UHFFFAOYSA-N","InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3/t10-/m0/s1","PHXATPHONSXBIL-JTQLQIEISA-N",0,1,0,441644,"http://pubchem.ncbi.nlm.nih.gov/compound/441644","chebi","AC1L9BEV///(S)-4-UNDECANOLIDE///(S)-5-Heptyloxolane-2-one///(5S)-5-heptyloxolan-2-one///SCHEMBL333202///CHEBI:10580///ZINC8221195///LP003001///C08571///UNII-QB1T0AG2YL component PHXATPHONSXBIL-JTQLQIEISA-N",null,12504,"ND","GenotypeAN2",-63051.330578,20108.6750449,-3.13552884201,0.0164818342898,"207.1365@2.64",0.0790898897528,2.64]
[207,7.1153168,2731067.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.965724945068359, 28864.26171875), (57.408100128173828, 1788.99853515625), (57.935665130615234, 3904.471435546875), (59.991096496582031, 2930.6396484375), (60.0819091796875, 1833.1583251953125), (65.039291381835938, 3020.94384765625), (67.054901123046875, 2554.568359375), (68.943168640136719, 2477.85888671875), (71.952705383300781, 23116.892578125), (72.162445068359375, 2122.85986328125), (74.938270568847656, 4488.68603515625), (82.278305053710938, 1923.1163330078125), (84.960403442382812, 685195.9375), (88.022148132324219, 13326.2841796875), (91.054756164550781, 3092.274658203125), (95.037208557128906, 3882.85595703125), (95.0445556640625, 3415.21142578125), (95.049797058105469, 30151.9765625), (98.962066650390625, 2803.674560546875), (102.09152221679688, 2921.293701171875), (102.95683288574219, 4736.724609375), (102.97080230712891, 118063.2421875), (110.06040191650391, 24549.15625), (115.96443939208984, 136547.625), (116.05329895019531, 12482.0166015625), (116.97235870361328, 63144.734375), (119.05005645751953, 3745.363525390625), (120.08084869384766, 17977.109375), (120.98115539550781, 35009.6875), (122.06016540527344, 4031.111328125), (123.04476928710938, 7789.73095703125), (125.98651123046875, 56513.7890625), (130.06605529785156, 4638.787109375), (133.97512817382812, 39486.80078125), (138.05517578125, 3774.664306640625), (143.99703979492188, 110600.9375), (147.04438781738281, 11087.3720703125), (148.07559204101562, 2450.0517578125), (148.9617919921875, 4292.12255859375), (151.02645874023438, 16300.6220703125), (156.99116516113281, 10308.8203125), (162.00811767578125, 5569.14990234375), (165.99128723144531, 10703.8408203125), (166.05009460449219, 198824.5), (166.22773742675781, 2178.53955078125), (167.01339721679688, 14459.119140625), (167.05366516113281, 8060.43603515625), (172.51423645019531, 2344.381591796875), (180.06629943847656, 2685.620361328125), (184.00201416015625, 17831.04296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XIGSAGMEBXLVJJ-RXMQYKEDSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.21079342274e-05,"d":"3.21E-05"},"XIGSAGMEBXLVJJ-RXMQYKEDSA-N",140877,"CHEBI:58148","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58148","An amino acid zwitterion of L-homocitrulline arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3.","C7H15N3O3",{"$nulls":3},"InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m1/s1","XIGSAGMEBXLVJJ-RXMQYKEDSA-N",{"$nulls":6},189.11134134,"ZINC02041822","InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)","XIGSAGMEBXLVJJ-UHFFFAOYSA-N","InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m1/s1","XIGSAGMEBXLVJJ-RXMQYKEDSA-N",0,1,0,7000022,"http://pubchem.ncbi.nlm.nih.gov/compound/7000022","chebi","ZINC02041822///AC1OCSPS///CJ-32584///(2R)-2-azaniumyl-6-(carbamoylamino)hexanoate",null,140877,"CHEBI:58148","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58148","An amino acid zwitterion of L-homocitrulline arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3.","C7H15N3O3",{"$nulls":3},"InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m1/s1","XIGSAGMEBXLVJJ-RXMQYKEDSA-N",{"$nulls":6},189.11134134,"ZINC02041822","InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)","XIGSAGMEBXLVJJ-UHFFFAOYSA-N","InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m1/s1","XIGSAGMEBXLVJJ-RXMQYKEDSA-N",0,1,0,7000022,"http://pubchem.ncbi.nlm.nih.gov/compound/7000022","chebi","ZINC02041822///AC1OCSPS///CJ-32584///(2R)-2-azaniumyl-6-(carbamoylamino)hexanoate",null,12504,"ND","GenotypeAN2",-63051.330578,20108.6750449,-3.13552884201,0.0164818342898,"207.1365@2.64",0.0790898897528,2.64]
[207,7.1101049,4750560,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.572921752929688, 2118.722412109375), (54.305824279785156, 2732.215576171875), (56.965789794921875, 6485.892578125), (67.584510803222656, 2527.886474609375), (71.952659606933594, 2570.69482421875), (81.070365905761719, 4098.181640625), (84.9605712890625, 507487.9375), (88.022453308105469, 4998.4228515625), (94.670372009277344, 3211.03076171875), (95.049690246582031, 10758.7578125), (95.085960388183594, 4860.4619140625), (102.09211730957031, 4367.50439453125), (102.97096252441406, 74009.734375), (110.06067657470703, 7057.52978515625), (111.94910430908203, 2652.24365234375), (115.96467590332031, 171051.734375), (116.05338287353516, 36290.38671875), (116.97256469726562, 5379.31884765625), (117.05680847167969, 3138.8994140625), (118.04964447021484, 3258.516357421875), (120.08129119873047, 5405.08740234375), (120.98166656494141, 21436.09375), (123.04456329345703, 4943.29150390625), (125.98689270019531, 118816.9375), (133.97509765625, 48115.828125), (136.03343200683594, 5104.4560546875), (143.99728393554688, 176663.8125), (144.84002685546875, 3105.26171875), (147.04460144042969, 17383.119140625), (151.02667236328125, 4610.53271484375), (154.04364013671875, 22252.779296875), (156.99130249023438, 14092.7431640625), (162.00778198242188, 19196.2890625), (165.99114990234375, 18801.9765625), (166.0504150390625, 747501.0), (167.01329040527344, 16285.7294921875), (167.05381774902344, 36290.4921875), (172.0552978515625, 4406.412109375), (180.06617736816406, 4320.77490234375), (184.00178527832031, 32748.58203125), (207.06619262695312, 12224.546875), (207.09553527832031, 3734.18603515625), (207.11412048339844, 5720.796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LRVLBFSVAFUOGO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.04149572722e-05,"d":"4.04E-05"},"LRVLBFSVAFUOGO-UHFFFAOYSA-N",70262,{"$nulls":3},"C13H18O2","HMDB38605","http://www.hmdb.ca/metabolites/HMDB38605",null,"InChI=1S/C13H18O2/c1-2-3-7-10-15-13(14)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3","LRVLBFSVAFUOGO-UHFFFAOYSA-N",{"$nulls":6},206.130679816,"Amyl phenylacetate","InChI=1S/C13H18O2/c1-2-3-7-10-15-13(14)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3","LRVLBFSVAFUOGO-UHFFFAOYSA-N","InChI=1S/C13H18O2/c1-2-3-7-10-15-13(14)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3","LRVLBFSVAFUOGO-UHFFFAOYSA-N",0,1,0,98492,"http://pubchem.ncbi.nlm.nih.gov/compound/98492","hmdb","Amyl phenylacetate///Pentyl phenylacetate///pentyl 2-phenylacetate///5137-52-0///Benzeneacetic acid, pentyl ester///Amylphenyl acetate///n-Amyl phenylacetate///UNII-7ET3LE4BID///7ET3LE4BID///Phenylacetic Acid Amyl Ester///Benzeneacetic acid amyl ester///SCHEMBL539127///Phenylacetic Acid Pentyl Ester///Benzeneacetic acid,pentyl ester///AC1L407K///AC1Q671U///Phenylacetic acid, pentyl ester///CTK4J4123///LRVLBFSVAFUOGO-UHFFFAOYSA-N///Acetic acid, phenyl-, pentyl ester///NSC46135///ZINC1677806///EINECS 225-895-7///AR-1H7269///NSC 46135///NSC-46135///AKOS015890785///AN-19971///CJ-27448///OR022236///Acetic acid, phenyl-, pentyl ester (8CI)///AI3-24154///FT-0622380///I01-7781",null,70262,{"$nulls":3},"C13H18O2","HMDB38605","http://www.hmdb.ca/metabolites/HMDB38605",null,"InChI=1S/C13H18O2/c1-2-3-7-10-15-13(14)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3","LRVLBFSVAFUOGO-UHFFFAOYSA-N",{"$nulls":6},206.130679816,"Amyl phenylacetate","InChI=1S/C13H18O2/c1-2-3-7-10-15-13(14)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3","LRVLBFSVAFUOGO-UHFFFAOYSA-N","InChI=1S/C13H18O2/c1-2-3-7-10-15-13(14)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3","LRVLBFSVAFUOGO-UHFFFAOYSA-N",0,1,0,98492,"http://pubchem.ncbi.nlm.nih.gov/compound/98492","hmdb","Amyl phenylacetate///Pentyl phenylacetate///pentyl 2-phenylacetate///5137-52-0///Benzeneacetic acid, pentyl ester///Amylphenyl acetate///n-Amyl phenylacetate///UNII-7ET3LE4BID///7ET3LE4BID///Phenylacetic Acid Amyl Ester///Benzeneacetic acid amyl ester///SCHEMBL539127///Phenylacetic Acid Pentyl Ester///Benzeneacetic acid,pentyl ester///AC1L407K///AC1Q671U///Phenylacetic acid, pentyl ester///CTK4J4123///LRVLBFSVAFUOGO-UHFFFAOYSA-N///Acetic acid, phenyl-, pentyl ester///NSC46135///ZINC1677806///EINECS 225-895-7///AR-1H7269///NSC 46135///NSC-46135///AKOS015890785///AN-19971///CJ-27448///OR022236///Acetic acid, phenyl-, pentyl ester (8CI)///AI3-24154///FT-0622380///I01-7781",null,12504,"ND","GenotypeAN2",-63051.330578,20108.6750449,-3.13552884201,0.0164818342898,"207.1365@2.64",0.0790898897528,2.64]
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3-METHYLBUTANOATE///InChI=1/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5-",null,2747,{"$nulls":3},"C11H20O2","HMDB38278","http://www.hmdb.ca/metabolites/HMDB38278",null,"InChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5-","AIQLNKITFBJPFO-WAYWQWQTSA-N",{"$nulls":3},"LMFA07010592","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA07010592",null,184.14632988,"cis-3-Hexenyl 3-methylbutanoate","InChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h5-6,10H,4,7-9H2,1-3H3","AIQLNKITFBJPFO-UHFFFAOYSA-N","InChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5-","AIQLNKITFBJPFO-WAYWQWQTSA-N",0,1,0,5367681,"http://pubchem.ncbi.nlm.nih.gov/compound/5367681","lipidmaps///hmdb","cis-3-Hexenyl 3-methylbutanoate///AI3-35966///(Z)-3-hexenyl 3-methylbutanoate///Isovaleric acid cis-3-hexenyl ester///cis-3-Hexenyl isopentanoate///cis-Hex-3-enyl 3-methylbutanoate///ISOVALERIC ACID, 3-HEXENYL ESTER, (Z)-///(Z)-Hex-3-enyl 3-methylbutanoate///Butanoic acid, 3-methyl-, 3-hexenyl ester, (Z)-///EINECS 252-404-3///[(Z)-hex-3-enyl] 3-methylbutanoate///35154-45-1///BRN 2433447///Butanoic acid, 3-methyl-, 3-hexenyl ester///WE(6:1(3Z)/4:0(3Me))///Butanoic acid, 3-methyl-, (3Z)-3-hexenyl ester///10032-11-8///[(E)-hex-3-enyl] 3-methylbutanoate///Isovaleric acid, 3-hexenyl ester///AC1NSPQA///Butanoic acid, 3-methyl-, 3-hexen-1-yl ester///3-Hexenyl isopentanoate///Butanoic acid, 3-methyl-, (3Z)-3-hexen-1-yl ester///3-Hexenyl 3-methylbutanoate///(Z)-3-Hexenyl isopentanoate///SCHEMBL573191///UNII-L9KN8775G8///W349801_ALDRICH///FEMA No. 3498///3-Hexen-1-yl 3-methylbutanoate///AIQLNKITFBJPFO-WAYWQWQTSA-///AIQLNKITFBJPFO-WAYWQWQTSA-N///L9KN8775G8///(3Z)-3-Hexenyl 3-methylbutanoate///EINECS 233-104-1///LMFA07010592///ZINC12153709///AN-20991///CJ-13751///LP005043///LS-86461///FT-0615782///FT-0623857///I0307///(3Z)-HEX-3-EN-1-YL 3-METHYLBUTANOATE///InChI=1/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5-",null,12504,"ND","GenotypeAN2",-63051.330578,20108.6750449,-3.13552884201,0.0164818342898,"207.1365@2.64",0.0790898897528,2.64]
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438///CHEBI:82350///HSDB 4092///CUARLQDWYSRQDF-UHFFFAOYSA-N///1,2-Dihydro-5-nitroacenaphthylene///NSC 1312///EINECS 210-025-0///NSC 22421///SBB067227///BRN 1876864///Acenaphthylene,2-dihydro-5-nitro-///WLN: L566 1A LT&&J HNW///5-:nitroacenaphthene///zlchem 567///ACMC-209sgj///DSSTox_CID_960///DSSTox_RID_75888///DSSTox_GSID_20960///SCHEMBL267240///UNII-F023F6C79X///AC1L1Y39///CHEMBL423081///CTK5B1248///NSC1312///ZLC0432///F023F6C79X///ZINC977211///NSC-1312///NSC22421///5-Nitroacenaphthene, 85% (Assay)///Tox21_302877///ANW-41153///BBL034664///MFCD00014277///NSC-22421///STL428868///5-Nitro-1,2-dihydroacenaphthylene #///Acenaphthylene,1,2-dihydro-5-nitro-///AKOS000121350///AC-4959///LS-1436///MCULE-8952865434///RP11674///TRA0053422///VZ30518///NCGC00091685-01///NCGC00091685-02///NCGC00256570-01///AK-88743///AN-11435///CAS-602-87-9///KB-43912///PL000112///PL018008///DB-050495///TR-020837///FT-0620701///N0105///ST24024161///ST50826626///W7281///C19269///4-05-00-01840 (Beilstein Handbook Reference)///A832670",null,18552,"CHEBI:82350","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82350",null,"C12H9NO2",{"$nulls":3},"InChI=1S/C12H9NO2/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2","CUARLQDWYSRQDF-UHFFFAOYSA-N",null,"C19269","http://www.genome.jp/dbget-bin/www_bget?C19269",{"$nulls":3},199.063328528,"5-NITROACENAPHTHENE","InChI=1S/C12H9NO2/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2","CUARLQDWYSRQDF-UHFFFAOYSA-N","InChI=1S/C12H9NO2/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2","CUARLQDWYSRQDF-UHFFFAOYSA-N",0,1,0,11769,"http://pubchem.ncbi.nlm.nih.gov/compound/11769","chebi","5-NITROACENAPHTHENE///602-87-9///5-Nitro-1,2-dihydroacenaphthylene///5-Nitroacenapthene///Acenaphthene, 5-nitro-///5-Nan///1,2-Dihydro-5-nitro-acenaphthylene///5-Nitronaphthalene ethylene///Acenaphthylene, 1,2-dihydro-5-nitro-///NCI-C01967///5-Nitronaphthalene///5-Nitro-acenaphthene///CCRIS 438///CHEBI:82350///HSDB 4092///CUARLQDWYSRQDF-UHFFFAOYSA-N///1,2-Dihydro-5-nitroacenaphthylene///NSC 1312///EINECS 210-025-0///NSC 22421///SBB067227///BRN 1876864///Acenaphthylene,2-dihydro-5-nitro-///WLN: L566 1A LT&&J HNW///5-:nitroacenaphthene///zlchem 567///ACMC-209sgj///DSSTox_CID_960///DSSTox_RID_75888///DSSTox_GSID_20960///SCHEMBL267240///UNII-F023F6C79X///AC1L1Y39///CHEMBL423081///CTK5B1248///NSC1312///ZLC0432///F023F6C79X///ZINC977211///NSC-1312///NSC22421///5-Nitroacenaphthene, 85% (Assay)///Tox21_302877///ANW-41153///BBL034664///MFCD00014277///NSC-22421///STL428868///5-Nitro-1,2-dihydroacenaphthylene #///Acenaphthylene,1,2-dihydro-5-nitro-///AKOS000121350///AC-4959///LS-1436///MCULE-8952865434///RP11674///TRA0053422///VZ30518///NCGC00091685-01///NCGC00091685-02///NCGC00256570-01///AK-88743///AN-11435///CAS-602-87-9///KB-43912///PL000112///PL018008///DB-050495///TR-020837///FT-0620701///N0105///ST24024161///ST50826626///W7281///C19269///4-05-00-01840 (Beilstein Handbook Reference)///A832670",null,3157,"ND","GenotypeAN2",-412857.73125,160663.625352,-2.56970257172,0.0370239393155,"217.1048@2.33",0.135901134772,2.33]
[217,2.3208771,19316952,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.638271331787109, 8348.025390625), (55.6143798828125, 8448.3896484375), (59.061264038085938, 45252.94921875), (64.187789916992188, 10149.1142578125), (64.842720031738281, 9555.0244140625), (71.126785278320312, 10710.404296875), (72.796554565429688, 10935.5380859375), (74.060577392578125, 10397.2392578125), (83.061073303222656, 43405.25390625), (103.05457305908203, 162213.09375), (108.55987548828125, 10161.94140625), (115.05471038818359, 276749.59375), (117.05773162841797, 117224.8203125), (118.06555938720703, 251690.21875), (128.0498046875, 71427.34375), (128.58613586425781, 14691.708984375), (130.06539916992188, 3557812.0), (131.06843566894531, 115217.1875), (131.56672668457031, 13145.611328125), (132.04464721679688, 690094.8125), (132.08100891113281, 1662660.25), (140.04966735839844, 14578.3544921875), (142.06535339355469, 479920.53125), (144.36573791503906, 11155.603515625), (146.06022644042969, 833675.875), (147.06379699707031, 19405.216796875), (148.07594299316406, 10757.2451171875), (156.07962036132812, 22059.3984375), (157.07632446289062, 239545.828125), (158.06031799316406, 4876421.0), (159.06381225585938, 263314.09375), (159.09190368652344, 935107.1875), (160.07589721679688, 3167827.0), (175.086669921875, 267140.0), (177.10299682617188, 12116.390625), (183.09196472167969, 455880.15625), (196.16510009765625, 12925.60546875), (198.95828247070312, 19060.6953125), (199.08711242675781, 18401.880859375), (200.11845397949219, 726130.4375), (201.10324096679688, 80033.9765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YVRSFHGCOSYPMO-YUTBPMSOSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.017774487417,"YVRSFHGCOSYPMO-YUTBPMSOSA-N",191083,null,null,"No description","C10H16O5",{"$nulls":3},"InChI=1S/C10H16O5/c1-6-4-9(13)8(12)3-2-7(11)5-10(14)15-6/h6-7,9,11,13H,2-5H2,1H3/t6-,7?,9+/m1/s1","YVRSFHGCOSYPMO-YUTBPMSOSA-N",{"$nulls":6},216.099773612,"Untitled","InChI=1S/C10H16O5/c1-6-4-9(13)8(12)3-2-7(11)5-10(14)15-6/h6-7,9,11,13H,2-5H2,1H3","YVRSFHGCOSYPMO-UHFFFAOYSA-N","InChI=1S/C10H16O5/c1-6-4-9(13)8(12)3-2-7(11)5-10(14)15-6/h6-7,9,11,13H,2-5H2,1H3/t6-,7?,9+/m1/s1","YVRSFHGCOSYPMO-YUTBPMSOSA-N",0,0,0,{"$nulls":5},191083,null,null,"No description","C10H16O5",{"$nulls":3},"InChI=1S/C10H16O5/c1-6-4-9(13)8(12)3-2-7(11)5-10(14)15-6/h6-7,9,11,13H,2-5H2,1H3/t6-,7?,9+/m1/s1","YVRSFHGCOSYPMO-YUTBPMSOSA-N",{"$nulls":6},216.099773612,"Untitled","InChI=1S/C10H16O5/c1-6-4-9(13)8(12)3-2-7(11)5-10(14)15-6/h6-7,9,11,13H,2-5H2,1H3","YVRSFHGCOSYPMO-UHFFFAOYSA-N","InChI=1S/C10H16O5/c1-6-4-9(13)8(12)3-2-7(11)5-10(14)15-6/h6-7,9,11,13H,2-5H2,1H3/t6-,7?,9+/m1/s1","YVRSFHGCOSYPMO-YUTBPMSOSA-N",0,0,0,{"$nulls":5},3157,"ND","GenotypeAN2",-412857.73125,160663.625352,-2.56970257172,0.0370239393155,"217.1048@2.33",0.135901134772,2.33]
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5371.96826171875), (70.995582580566406, 2299.431640625), (72.045166015625, 15318.5791015625), (72.081504821777344, 13150.4619140625), (74.024436950683594, 2830.892578125), (74.060836791992188, 5405.2822265625), (75.367576599121094, 2406.00439453125), (83.049728393554688, 2640.203125), (83.061058044433594, 14291.197265625), (86.060523986816406, 2839.139404296875), (88.039985656738281, 15057.466796875), (89.777427673339844, 2478.946044921875), (91.054824829101562, 9029.3994140625), (98.024055480957031, 4055.85009765625), (100.03974151611328, 4281.216796875), (105.07014465332031, 9309.9287109375), (111.04398345947266, 3070.23779296875), (115.05473327636719, 68489.4375), (116.03474426269531, 11548.3994140625), (116.10720825195312, 4976.68994140625), (117.05775451660156, 44067.9140625), (118.05051422119141, 4510.75048828125), (118.06560516357422, 98183.765625), (122.88500213623047, 2636.915771484375), (126.01865386962891, 20768.53515625), (130.05058288574219, 4046.81884765625), (130.06536865234375, 87812.2734375), (131.07322692871094, 4927.36767578125), (132.04464721679688, 253131.90625), (132.08102416992188, 561116.1875), (133.06475830078125, 2979.595703125), (140.04936218261719, 11541.2177734375), (142.06535339355469, 163907.1875), (143.07315063476562, 4648.88427734375), (144.08123779296875, 26831.4609375), (145.05247497558594, 3582.5791015625), (146.06031799316406, 16730.69921875), (147.09175109863281, 2339.838623046875), (148.06063842773438, 2737.99462890625), (148.07633972167969, 3512.541015625), (156.08006286621094, 3473.11767578125), (157.07633972167969, 22389.478515625), (158.04512023925781, 20253.880859375), (158.06024169921875, 13697.7841796875), (159.06887817382812, 46230.46875), (159.09190368652344, 175678.140625), (160.07589721679688, 1533873.875), (168.51327514648438, 2119.77490234375), (171.09196472167969, 12374.2041015625), (172.07606506347656, 2761.61181640625), (175.07145690917969, 5602.95703125), (175.08587646484375, 3675.943359375), (176.05572509765625, 11479.4140625), (176.07192993164062, 3889.01171875), (177.10237121582031, 5135.56298828125), (183.09182739257812, 119175.1484375), (188.0947265625, 42616.24609375), (188.59573364257812, 4627.69580078125), (198.00914001464844, 2771.75244140625), (200.11839294433594, 224799.96875), (201.1021728515625, 35858.66015625), (216.19621276855469, 5541.53271484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VIIAUOZUUGXERI-SSDOTTSWSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00220855417617,"VIIAUOZUUGXERI-SSDOTTSWSA-N",127896,"CHEBI:32770","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32770","A member of the class of  monofluorobenzenes that is D-tyrosine substituted by a fluoro group at position 3.","C9H10FNO3",{"$nulls":3},"InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m1/s1","VIIAUOZUUGXERI-SSDOTTSWSA-N",{"$nulls":6},199.0644714,"3-fluoro-D-tyrosine","InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)","VIIAUOZUUGXERI-UHFFFAOYSA-N","InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m1/s1","VIIAUOZUUGXERI-SSDOTTSWSA-N",0,1,0,719318,"http://pubchem.ncbi.nlm.nih.gov/compound/719318","chebi","3-fluoro-D-tyrosine///64024-06-2///D-3-Fluorotyrosine///(2R)-2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid///(r)-2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid///UNII-36F3KA9521///(r)-2-amino-3-(3-fluoro-4-hydroxy-phenyl)-propionic acid///Tyrosine, 3-fluoro-, D-///AC1LEWUT///3-Fluorotyrosine, D-///AC1Q4NBZ///D-Tyrosine, 3-fluoro-///CHEBI:32770///CTK2F4092///ZINC119461///ACT09980///AR-1F3252///PC4378///SBB092435///AKOS022177853///36F3KA9521///AJ-11586///AK-46107///AM004450///KB-31970///AB0007133///FT-0630279///X-1602///UNII-084C55865H component VIIAUOZUUGXERI-SSDOTTSWSA-N",null,127896,"CHEBI:32770","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32770","A member of the class of  monofluorobenzenes that is D-tyrosine substituted by a fluoro group at position 3.","C9H10FNO3",{"$nulls":3},"InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m1/s1","VIIAUOZUUGXERI-SSDOTTSWSA-N",{"$nulls":6},199.0644714,"3-fluoro-D-tyrosine","InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)","VIIAUOZUUGXERI-UHFFFAOYSA-N","InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m1/s1","VIIAUOZUUGXERI-SSDOTTSWSA-N",0,1,0,719318,"http://pubchem.ncbi.nlm.nih.gov/compound/719318","chebi","3-fluoro-D-tyrosine///64024-06-2///D-3-Fluorotyrosine///(2R)-2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid///(r)-2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid///UNII-36F3KA9521///(r)-2-amino-3-(3-fluoro-4-hydroxy-phenyl)-propionic acid///Tyrosine, 3-fluoro-, D-///AC1LEWUT///3-Fluorotyrosine, D-///AC1Q4NBZ///D-Tyrosine, 3-fluoro-///CHEBI:32770///CTK2F4092///ZINC119461///ACT09980///AR-1F3252///PC4378///SBB092435///AKOS022177853///36F3KA9521///AJ-11586///AK-46107///AM004450///KB-31970///AB0007133///FT-0630279///X-1602///UNII-084C55865H component VIIAUOZUUGXERI-SSDOTTSWSA-N",null,9543,"ND","GenotypeAN2",343076.289475,115477.022713,2.97094851785,0.020779775832,"217.1952@7.80",0.0923327032901,7.8]
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5018195///AK158926///AM015631///AM023614///KB-31967///OR003950",null,127885,"CHEBI:32771","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32771",null,"C9H10FNO3",{"$nulls":3},"InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)","VIIAUOZUUGXERI-UHFFFAOYSA-N",{"$nulls":6},199.0644714,"3-Fluoro-DL-tyrosine","InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)","VIIAUOZUUGXERI-UHFFFAOYSA-N","InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)","VIIAUOZUUGXERI-UHFFFAOYSA-N",0,1,0,92100,"http://pubchem.ncbi.nlm.nih.gov/compound/92100","chebi","3-Fluoro-DL-tyrosine///403-90-7///2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid///Pardinon///m-Fluoro-DL-tyrosine///3-Fluorotyrosine///3-Fluorotyrosin///m-Ftyr///DL-m-Fluorotyrosine///DL-3-Fluorotyrosine///m-Fluorotyrosine///Tyrosine, 3-fluoro-, dl-///Tyrosine, 3-fluoro-///BA 2745///C9H10FNO3///VIIAUOZUUGXERI-UHFFFAOYSA-N///EINECS 206-964-0///NSC 83231///139-26-4///BRN 3204804///3-fluoro-tyrosine///Tyrosine, 3-fluoro-, D-///3-fluoro-4-hydroxy-l-phenylalanine///meta-fluorotyrosine///m-Fluorotyrosine, DL-///ACMC-209otx///DL-Tyrosine, 3-fluoro-///AC1L3NF1///WLN: QVYZ1R DQ CF///ACMC-1B2C7///Bio-0619///F4505_SIGMA///SCHEMBL274650///3-fluorotyrosine, (D)-isomer///3-fluorotyrosine, (DL)-isomer///CHEBI:32771///CTK3J1784///3-Fluoro-4-hydroxyphenylalanine #///NSC83231///2704AE///3-fluoro-4-hydroxy-DL-phenylalanine///NSC-83231///AKOS005259322///MCULE-9537492620///BRN 5018195///AK158926///AM015631///AM023614///KB-31967///OR003950",null,3157,"ND","GenotypeAN2",-412857.73125,160663.625352,-2.56970257172,0.0370239393155,"217.1048@2.33",0.135901134772,2.33]
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Pemoline///Cyclazodone [INN:DCF]///Cyclazodonum [INN-Latin]///Ciclazodona [INN-Spanish]///2-(Cyclopropylamino)-5-phenyl-2-oxazolin-4-one///14461-91-7///LD 3695///BRN 3959190///Phenyl-5 cyclopropylamino-2 oxazolinone-4///2-(cyclopropylamino)-5-phenyl-1,3-oxazol-4-one///2-Oxazolin-4-one, 2-(cyclopropylamino)-5-phenyl-///Ciclazodona///Cyclazodonum///AC1L1BPH///SCHEMBL1650015///CHEMBL2106536///CTK4C7661///HE046715///HE311763///LS-100764///FT-0665406///2-(Cyclopropylamino)-5-phenyl-4(5H)-oxazolone///4(5H)-Oxazolone, 2-(cyclopropylamino)-5-phenyl-///2-(Cyclopropylamino)-4,5-dihydro-5-phenyl-4-oxazolon///4(5H)-Oxazolone, 2-(cyclopropylamino)-5-phenyl- (9CI)///Cyclopentanone,2-(1-cyclopenten-1-yl)-2-[2-(4-morpholinyl)ethyl]-",null,23676,{"$nulls":3},"C12H12N2O2",{"$nulls":3},"InChI=1S/C12H12N2O2/c15-11-10(8-4-2-1-3-5-8)16-12(14-11)13-9-6-7-9/h1-5,9-10H,6-7H2,(H,13,14,15)","DNRKTAYPGADPGW-UHFFFAOYSA-N",{"$nulls":6},216.089877624,"CYCLAZODONE","InChI=1S/C12H12N2O2/c15-11-10(8-4-2-1-3-5-8)16-12(14-11)13-9-6-7-9/h1-5,9-10H,6-7H2,(H,13,14,15)","DNRKTAYPGADPGW-UHFFFAOYSA-N","InChI=1S/C12H12N2O2/c15-11-10(8-4-2-1-3-5-8)16-12(14-11)13-9-6-7-9/h1-5,9-10H,6-7H2,(H,13,14,15)","DNRKTAYPGADPGW-UHFFFAOYSA-N",0,1,0,26701,"http://pubchem.ncbi.nlm.nih.gov/compound/26701","wikidata","CYCLAZODONE///Cyclopropylpemoline///Cyclopropyl Pemoline///Cyclazodone [INN:DCF]///Cyclazodonum [INN-Latin]///Ciclazodona [INN-Spanish]///2-(Cyclopropylamino)-5-phenyl-2-oxazolin-4-one///14461-91-7///LD 3695///BRN 3959190///Phenyl-5 cyclopropylamino-2 oxazolinone-4///2-(cyclopropylamino)-5-phenyl-1,3-oxazol-4-one///2-Oxazolin-4-one, 2-(cyclopropylamino)-5-phenyl-///Ciclazodona///Cyclazodonum///AC1L1BPH///SCHEMBL1650015///CHEMBL2106536///CTK4C7661///HE046715///HE311763///LS-100764///FT-0665406///2-(Cyclopropylamino)-5-phenyl-4(5H)-oxazolone///4(5H)-Oxazolone, 2-(cyclopropylamino)-5-phenyl-///2-(Cyclopropylamino)-4,5-dihydro-5-phenyl-4-oxazolon///4(5H)-Oxazolone, 2-(cyclopropylamino)-5-phenyl- (9CI)///Cyclopentanone,2-(1-cyclopenten-1-yl)-2-[2-(4-morpholinyl)ethyl]-",null,3157,"ND","GenotypeAN2",-412857.73125,160663.625352,-2.56970257172,0.0370239393155,"217.1048@2.33",0.135901134772,2.33]
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3527.19873046875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RSVAFMGHIDKYKB-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.57161478979E-4,"RSVAFMGHIDKYKB-UHFFFAOYSA-N",109569,{"$nulls":3},"C8H12O2","HMDB36176","http://www.hmdb.ca/metabolites/HMDB36176",null,"InChI=1S/C8H12O2/c1-3-6-5(2)4-7(9)8(6)10/h5,10H,3-4H2,1-2H3","RSVAFMGHIDKYKB-UHFFFAOYSA-N",{"$nulls":6},140.083729624,"42348-12-9","InChI=1S/C8H12O2/c1-3-6-5(2)4-7(9)8(6)10/h5,10H,3-4H2,1-2H3","RSVAFMGHIDKYKB-UHFFFAOYSA-N","InChI=1S/C8H12O2/c1-3-6-5(2)4-7(9)8(6)10/h5,10H,3-4H2,1-2H3","RSVAFMGHIDKYKB-UHFFFAOYSA-N",0,1,0,528698,"http://pubchem.ncbi.nlm.nih.gov/compound/528698","hmdb","42348-12-9///3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one///3-Ethyl-2-hydroxy-4-methylcyclopent-2-en-1-one///2-Cyclopenten-1-one, 3-ethyl-2-hydroxy-4-methyl-///3-Ethyl-4-methylcyclotene///AC1LB3T1///AC1Q6D1P///SCHEMBL1843664///CTK4I6071///RSVAFMGHIDKYKB-UHFFFAOYSA-N///AR-1F3071///AKOS006326871///OR038738///OR132164///3-ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-on///2-Cyclopenten-1-one, 2-hydroxy-3-ethyl-4-methyl///2-Cyclopenten-1-one,3-ethyl-2-hydroxy-4-methyl-",null,109569,{"$nulls":3},"C8H12O2","HMDB36176","http://www.hmdb.ca/metabolites/HMDB36176",null,"InChI=1S/C8H12O2/c1-3-6-5(2)4-7(9)8(6)10/h5,10H,3-4H2,1-2H3","RSVAFMGHIDKYKB-UHFFFAOYSA-N",{"$nulls":6},140.083729624,"42348-12-9","InChI=1S/C8H12O2/c1-3-6-5(2)4-7(9)8(6)10/h5,10H,3-4H2,1-2H3","RSVAFMGHIDKYKB-UHFFFAOYSA-N","InChI=1S/C8H12O2/c1-3-6-5(2)4-7(9)8(6)10/h5,10H,3-4H2,1-2H3","RSVAFMGHIDKYKB-UHFFFAOYSA-N",0,1,0,528698,"http://pubchem.ncbi.nlm.nih.gov/compound/528698","hmdb","42348-12-9///3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one///3-Ethyl-2-hydroxy-4-methylcyclopent-2-en-1-one///2-Cyclopenten-1-one, 3-ethyl-2-hydroxy-4-methyl-///3-Ethyl-4-methylcyclotene///AC1LB3T1///AC1Q6D1P///SCHEMBL1843664///CTK4I6071///RSVAFMGHIDKYKB-UHFFFAOYSA-N///AR-1F3071///AKOS006326871///OR038738///OR132164///3-ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-on///2-Cyclopenten-1-one, 2-hydroxy-3-ethyl-4-methyl///2-Cyclopenten-1-one,3-ethyl-2-hydroxy-4-methyl-",null,2995,"ND","GenotypeAN2",-459393.375775,156005.481433,-2.94472586191,0.0215678892946,"141.1023@1.55",0.0947937007012,1.55]
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8309///CTK3J4562///4-AMINO-5-HYDROXYTOLUENE///KUC106689N///ZINC388270///ACT07272///ANW-26383///AR-1E2791///BBL002991///STK378547///ZINC00388270///AKOS000120833///AB00890///CS14086///MCULE-9380082051///NSC-322874///RP19508///AJ-20519///AK-86217///BP-12759///CJ-03177///KSC-11-207-2///OR000488///OR122946///Q054///SC-25838///ZB011393///AB0017370///DB-020478///KB-167250///KB-236623///LS-188281///A0919///A5480///FT-0620939///ST24027743///ST50908773///T7629///A23402///AB01274036-03///I01-2620///W-107049///InChI=1/C7H9NO/c1-5-2-3-6(8)7(9)4-5/h2-4,9H,8H2,1H",null,40068,{"$nulls":3},"C7H9NO",{"$nulls":3},"InChI=1S/C7H9NO/c1-5-2-3-6(8)7(9)4-5/h2-4,9H,8H2,1H3","HCPJEHJGFKWRFM-UHFFFAOYSA-N",{"$nulls":5},"CPD-9147",123.068413908,"2-Amino-5-methylphenol","InChI=1S/C7H9NO/c1-5-2-3-6(8)7(9)4-5/h2-4,9H,8H2,1H3","HCPJEHJGFKWRFM-UHFFFAOYSA-N","InChI=1S/C7H9NO/c1-5-2-3-6(8)7(9)4-5/h2-4,9H,8H2,1H3","HCPJEHJGFKWRFM-UHFFFAOYSA-N",0,1,0,76082,"http://pubchem.ncbi.nlm.nih.gov/compound/76082","metacyc","2-Amino-5-methylphenol///6-Amino-m-cresol///2835-98-5///2-Hydroxy-4-methylaniline///4-Amino-3-hydroxytoluene///2-Hydroxy-p-toluidine///3-methyl-6-aminophenol///6-AMINO-3-CRESOL///Phenol, 2-amino-5-methyl-///6-Amino-3-methylphenol///HCPJEHJGFKWRFM-UHFFFAOYSA-N///EINECS 220-620-7///MFCD00007693///NSC 322874///NSC322874///m-Cresol, 6-amino-///PubChem11254///2-amino-5-methyl-phenol///2-Hydroxy-4-methylanilin///UNII-QCG4ES2A26///AC1Q2J7E///2-hydroxy 4-methyl aniline///2-hydroxy-4-methyl aniline///QCG4ES2A26///Oprea1_628116///SCHEMBL33821///KSC494K6F///BIDD:GT0077///ACMC-209h29///144916_ALDRICH///AC1L2Q51///AC1Q79Y1///CCRIS 8309///CTK3J4562///4-AMINO-5-HYDROXYTOLUENE///KUC106689N///ZINC388270///ACT07272///ANW-26383///AR-1E2791///BBL002991///STK378547///ZINC00388270///AKOS000120833///AB00890///CS14086///MCULE-9380082051///NSC-322874///RP19508///AJ-20519///AK-86217///BP-12759///CJ-03177///KSC-11-207-2///OR000488///OR122946///Q054///SC-25838///ZB011393///AB0017370///DB-020478///KB-167250///KB-236623///LS-188281///A0919///A5480///FT-0620939///ST24027743///ST50908773///T7629///A23402///AB01274036-03///I01-2620///W-107049///InChI=1/C7H9NO/c1-5-2-3-6(8)7(9)4-5/h2-4,9H,8H2,1H",null,2995,"ND","GenotypeAN2",-459393.375775,156005.481433,-2.94472586191,0.0215678892946,"141.1023@1.55",0.0947937007012,1.55]
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It is widely used in perfumes, lipstick, and many common food flavourings.","C8H12O2",{"$nulls":3},"InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)","BQDKCWCMDBMLEH-UHFFFAOYSA-N",{"$nulls":3},"LMFA01030577","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030577",null,140.083729624,"2-OCTYNOIC ACID","InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)","BQDKCWCMDBMLEH-UHFFFAOYSA-N","InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)","BQDKCWCMDBMLEH-UHFFFAOYSA-N",0,1,0,21872,"http://pubchem.ncbi.nlm.nih.gov/compound/21872","chebi///lipidmaps","2-OCTYNOIC ACID///Oct-2-ynoic acid///2-Octyn-1-oic acid///m-Pentyl propiolate///5663-96-7///Propiolic acid, pentyl-///Propiolic acid, pentyl ester///Pentylpropiolic acid///CHEBI:60295///BQDKCWCMDBMLEH-UHFFFAOYSA-N///EINECS 227-121-3///NSC 75855///BRN 1751225///2-Octynoicacid///ACMC-1APG2///Epitope ID:137475///AC1L2J9S///WLN: 5OV1UU1///2-OA///243868_ALDRICH///SCHEMBL1088244///CTK1H1621///NSC75855///ZINC1701836///LMFA01030577///NSC-75855///AKOS006220769///OR22085///AK324751///LP001603///LS-98161///TC-170356///4-02-00-01714 (Beilstein Handbook Reference)///I14-62856",null,11266,"CHEBI:60295","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60295","Octanoic acid (caprylic acid) which has been doubly dehydrogenated at positions 2 and 3 to give the corresponding alkynoic acid. It is widely used in perfumes, lipstick, and many common food flavourings.","C8H12O2",{"$nulls":3},"InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)","BQDKCWCMDBMLEH-UHFFFAOYSA-N",{"$nulls":3},"LMFA01030577","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030577",null,140.083729624,"2-OCTYNOIC ACID","InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)","BQDKCWCMDBMLEH-UHFFFAOYSA-N","InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)","BQDKCWCMDBMLEH-UHFFFAOYSA-N",0,1,0,21872,"http://pubchem.ncbi.nlm.nih.gov/compound/21872","chebi///lipidmaps","2-OCTYNOIC ACID///Oct-2-ynoic acid///2-Octyn-1-oic acid///m-Pentyl propiolate///5663-96-7///Propiolic acid, pentyl-///Propiolic acid, pentyl ester///Pentylpropiolic acid///CHEBI:60295///BQDKCWCMDBMLEH-UHFFFAOYSA-N///EINECS 227-121-3///NSC 75855///BRN 1751225///2-Octynoicacid///ACMC-1APG2///Epitope ID:137475///AC1L2J9S///WLN: 5OV1UU1///2-OA///243868_ALDRICH///SCHEMBL1088244///CTK1H1621///NSC75855///ZINC1701836///LMFA01030577///NSC-75855///AKOS006220769///OR22085///AK324751///LP001603///LS-98161///TC-170356///4-02-00-01714 (Beilstein Handbook Reference)///I14-62856",null,2995,"ND","GenotypeAN2",-459393.375775,156005.481433,-2.94472586191,0.0215678892946,"141.1023@1.55",0.0947937007012,1.55]
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4-ethyl-2-hydroxy-3-methyl","InChI=1S/C8H12O2/c1-3-6-4-7(9)8(10)5(6)2/h6,10H,3-4H2,1-2H3","FFJYTCCZZSZBGQ-UHFFFAOYSA-N","InChI=1S/C8H12O2/c1-3-6-4-7(9)8(10)5(6)2/h6,10H,3-4H2,1-2H3","FFJYTCCZZSZBGQ-UHFFFAOYSA-N",0,1,0,528704,"http://pubchem.ncbi.nlm.nih.gov/compound/528704","hmdb","2-Cyclopenten-1-one, 4-ethyl-2-hydroxy-3-methyl///4-ethyl-2-hydroxy-3-methylcyclopent-2-en-1-one///AC1LB3TJ///CTK2H3737///FFJYTCCZZSZBGQ-UHFFFAOYSA-N///OR132792///2-Cyclopenten-1-one, 2-hydroxy-4-ethyl-3-methyl///2-Hydroxy-3-methyl-4-ethyl-2-cyclopentene-1-one///4-Ethyl-2-hydroxy-3-methyl-2-cyclopenten-1-one///2-Cyclopenten-1-one, 4-ethyl-2-hydroxy-3-methyl-///71387-71-8",null,28133,{"$nulls":3},"C8H12O2","HMDB39673","http://www.hmdb.ca/metabolites/HMDB39673",null,"InChI=1S/C8H12O2/c1-3-6-4-7(9)8(10)5(6)2/h6,10H,3-4H2,1-2H3","FFJYTCCZZSZBGQ-UHFFFAOYSA-N",{"$nulls":6},140.083729624,"2-Cyclopenten-1-one, 4-ethyl-2-hydroxy-3-methyl","InChI=1S/C8H12O2/c1-3-6-4-7(9)8(10)5(6)2/h6,10H,3-4H2,1-2H3","FFJYTCCZZSZBGQ-UHFFFAOYSA-N","InChI=1S/C8H12O2/c1-3-6-4-7(9)8(10)5(6)2/h6,10H,3-4H2,1-2H3","FFJYTCCZZSZBGQ-UHFFFAOYSA-N",0,1,0,528704,"http://pubchem.ncbi.nlm.nih.gov/compound/528704","hmdb","2-Cyclopenten-1-one, 4-ethyl-2-hydroxy-3-methyl///4-ethyl-2-hydroxy-3-methylcyclopent-2-en-1-one///AC1LB3TJ///CTK2H3737///FFJYTCCZZSZBGQ-UHFFFAOYSA-N///OR132792///2-Cyclopenten-1-one, 2-hydroxy-4-ethyl-3-methyl///2-Hydroxy-3-methyl-4-ethyl-2-cyclopentene-1-one///4-Ethyl-2-hydroxy-3-methyl-2-cyclopenten-1-one///2-Cyclopenten-1-one, 4-ethyl-2-hydroxy-3-methyl-///71387-71-8",null,2995,"ND","GenotypeAN2",-459393.375775,156005.481433,-2.94472586191,0.0215678892946,"141.1023@1.55",0.0947937007012,1.55]
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2-methyl-///6-AMINO-3-METHOXYTOLUENE///2-methyl-4-methoxybenzenamine///4-Amino-3-methylanisole///4-METHOXY-2-METHYLBENZENAMINE///meta-Cresidine///2-amino-5-methoxytoluene///NCI-C02993///1-Amino-4-methoxy-2-methylbenzene///4-methoxy-2-methyl aniline///3-methyl-4-aminoanisole///4-methoxy-2-methyl-aniline///4-METHOXY-2-METHYL-PHENYLAMINE///CCRIS 182///4-methoxy-2-methylphenylamine///4-Methoxy-2-methyl-benzenamine///CHEBI:82430///HSDB 7097///CDGNLUSBENXDGG-UHFFFAOYSA-N///EINECS 203-036-7///MFCD00007735///NSC 66563///BRN 0774727///DSSTox_CID_349///ST51038604///DSSTox_RID_75530///DSSTox_GSID_20349///98820-85-0///CAS-102-50-1///ZINC00391181///4-methoxy 2-methylaniline///UNII-F0E8Y56GUK///AC1L1P5J///AC1Q53DJ///2-methyl-4-methoxy aniline///F0E8Y56GUK///NCIOpen2_000112///SCHEMBL91981///M15001_ALDRICH///WLN: ZR B1 DO1///KSC494M4N///MLS001050129///BIDD:GT0002///ACMC-20981w///2-methyl-4-(methyloxy)aniline///Jsp000287///CHEMBL1361784///CTK3J4646///OTAVA-BB 1366675///AKOS 91136///LS-81///ZINC391181///AC1Q4880///NSC66563///Tox21_201440///Tox21_303531///ANW-14706///AR-1J3893///BBL022938///CL8401///GEO-01690///NSC-66563///STL069534///[2-methyl-4-(methyloxy)phenyl]amine///AKOS000150729///AC-2703///AS00349///CM-1122///CM11596///CS13421///MCULE-7291188416///PS-3574///RL00117///TRA0062216///NCGC00091371-01///NCGC00091371-02///NCGC00257370-01///NCGC00258991-01///AJ-21053///AK-32687///AN-13726///BR-32687///CJ-03481///I776///KB-69005///KB-72649///OR000782///OR156194///SC-16600///SMR001216583///ZB011981///DB-021345///KB-240036///TL8000124///TR-000616///AM20060188///M1474///ST24029147///EN300-65896///A19540///C19376///L-1241///I01-2999///W-108869///F0001-0069///M-CRESIDINE (SEE ALSO: P-CRESIDINE (CAS 120-71-8))///InChI=1/C8H11NO/c1-6-5-7(10-2)3-4-8(6)9/h3-5H,9H2,1-2H",null,969,"ND","GenotypeAN2",-910655.967225,260454.551241,-3.49641026768,0.0100414967958,"155.1180@2.12",0.0573555438786,2.12]
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U190///UNII-UVL263I5BJ///1,3-dihydro-2-benzofuran-1,3-dione///Anidride ftalica [Italian]///Ftalowy bezwodnik [Polish]///Phthalic anhydride (molten)///Anhydride phtalique [French]///Isobenzofuran, 1,3-dihydro-1,3-dioxo-///Phthalsaeureanhydrid [German]///CCRIS 519///1,3-Isobenzofurandione,oxidized///HSDB 4012///Anhydrid kyseliny ftalove [Czech]///LGRFSURHDFAFJT-UHFFFAOYSA-N///EINECS 201-607-5///UN2214",null,67476,"CHEBI:36605","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36605","The cyclic dicarboxylic anhydride that is the anhydride of phthalic acid.","C8H4O3",{"$nulls":3},"InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",{"$nulls":6},148.016043988,"PHTHALIC ANHYDRIDE","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",0,1,0,6811,"http://pubchem.ncbi.nlm.nih.gov/compound/6811","chebi///wikidata","PHTHALIC ANHYDRIDE///Isobenzofuran-1,3-dione///1,3-Isobenzofurandione///85-44-9///1,3-Dioxophthalan///1,3-Phthalandione///2-Benzofuran-1,3-dione///Phthalsaeureanhydrid///Phthalic acid anhydride///o-Phthalic acid anhydride///Phthalandione///Retarder esen///Retarder AK///Retarder PD///Vulkalent B/C///ESEN///1,2-Benzenedicarboxylic acid anhydride///Anidride ftalica///Ftaalzuuranhydride///Ftalowy bezwodnik///Anhydride phtalique///1,2-Benzenedicarboxylic anhydride///Ftalanhydrid///phtalic anhydride///Vulkalent B///NCI-C03601///Wiltrol P///RCRA waste number U190///TGL 6525///Ftalanhydrid [Czech]///CHEBI:36605///Anhydrid kyseliny ftalove///NSC 10431///Ftaalzuuranhydride [Dutch]///RCRA waste no. U190///UNII-UVL263I5BJ///1,3-dihydro-2-benzofuran-1,3-dione///Anidride ftalica [Italian]///Ftalowy bezwodnik [Polish]///Phthalic anhydride (molten)///Anhydride phtalique [French]///Isobenzofuran, 1,3-dihydro-1,3-dioxo-///Phthalsaeureanhydrid [German]///CCRIS 519///1,3-Isobenzofurandione,oxidized///HSDB 4012///Anhydrid kyseliny ftalove [Czech]///LGRFSURHDFAFJT-UHFFFAOYSA-N///EINECS 201-607-5///UN2214",null,127,"ND","GenotypeAN2",-53121672.529,14542469.1422,-3.65286472398,0.00814694369652,"166.0501@2.44",0.0495231205795,2.44]
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[166,6.0015592,11625716,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.053379058837891, 3075.146728515625), (52.613517761230469, 3320.74951171875), (53.639381408691406, 3772.007080078125), (56.965816497802734, 66656.546875), (57.287029266357422, 3087.42919921875), (61.571109771728516, 3543.52294921875), (65.694686889648438, 3734.62841796875), (71.952720642089844, 70763.8828125), (83.930458068847656, 39818.1640625), (84.96044921875, 1666526.0), (91.482322692871094, 6901.3232421875), (95.037498474121094, 5498.2587890625), (95.0499267578125, 41774.71875), (100.48728942871094, 4372.0107421875), (101.94111633300781, 9671.1005859375), (102.02255249023438, 19845.95703125), (102.12002563476562, 3797.239990234375), (102.18722534179688, 3327.454833984375), (102.94873809814453, 7783.6025390625), (102.97077941894531, 259405.40625), (102.98966217041016, 5631.71337890625), (104.90875244140625, 3602.15380859375), (107.03707885742188, 4939.7080078125), (110.06039428710938, 32100.625), (112.60546875, 3755.050048828125), (115.79789733886719, 3893.339111328125), (119.95144653320312, 17170.048828125), (120.08143615722656, 7169.85693359375), (120.98130035400391, 56950.39453125), (122.06074523925781, 7083.21337890625), (123.04438781738281, 4446.0712890625), (125.45137023925781, 4499.17333984375), (125.96493530273438, 8145.56494140625), (125.98672485351562, 45366.640625), (138.05583190917969, 4028.374267578125), (138.99148559570312, 5068.06103515625), (142.96722412109375, 91260.6171875), (143.96769714355469, 5400.02734375), (143.99722290039062, 31884.396484375), (151.02694702148438, 21272.498046875), (160.96376037597656, 3787.961181640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_FUHQFAMVYDIUKL-UHFFFAOYSA-N.h5",3,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000238482756038,"FUHQFAMVYDIUKL-UHFFFAOYSA-N",31746,{"$nulls":3},"C2H4N4O4",{"$nulls":3},"InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N",{"$nulls":6},148.023254608,"1,1-Diamino-2,2-dinitroethylene","InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N","InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N",0,1,0,536770,"http://pubchem.ncbi.nlm.nih.gov/compound/536770","wikidata","1,1-Diamino-2,2-dinitroethylene///FOX-7///dade///2,2-dinitroethene-1,1-diamine///FOX7///UNII-3B2KYV7C3F///145250-81-3///FUHQFAMVYDIUKL-UHFFFAOYSA-N///ST038194///ZERO/001524///DADNE///AC1LBJB7///dinitroethene-1,1-diamine///3B2KYV7C3F///Ex050///SCHEMBL719016///AC1Q28F7///1,1-diamino-2,2-dinitroethene///2,2-Dinitro-1,1-ethenediamine///AR-1I3445///SBB012622///STK765190///ZINC19324383///2,2-Dinitro-1,1-ethylenediamine #///Ethene-1,1-diamine, 2,2-dinitro-///AKOS005616385///MCULE-7753479372///OR039784///OR221860///TL8001000///3B1-001371",null,31746,{"$nulls":3},"C2H4N4O4",{"$nulls":3},"InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N",{"$nulls":6},148.023254608,"1,1-Diamino-2,2-dinitroethylene","InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N","InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N",0,1,0,536770,"http://pubchem.ncbi.nlm.nih.gov/compound/536770","wikidata","1,1-Diamino-2,2-dinitroethylene///FOX-7///dade///2,2-dinitroethene-1,1-diamine///FOX7///UNII-3B2KYV7C3F///145250-81-3///FUHQFAMVYDIUKL-UHFFFAOYSA-N///ST038194///ZERO/001524///DADNE///AC1LBJB7///dinitroethene-1,1-diamine///3B2KYV7C3F///Ex050///SCHEMBL719016///AC1Q28F7///1,1-diamino-2,2-dinitroethene///2,2-Dinitro-1,1-ethenediamine///AR-1I3445///SBB012622///STK765190///ZINC19324383///2,2-Dinitro-1,1-ethylenediamine #///Ethene-1,1-diamine, 2,2-dinitro-///AKOS005616385///MCULE-7753479372///OR039784///OR221860///TL8001000///3B1-001371",null,127,"ND","GenotypeAN2",-53121672.529,14542469.1422,-3.65286472398,0.00814694369652,"166.0501@2.44",0.0495231205795,2.44]
[166,3.4538418,119934448,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.835922241210938, 51438.671875), (84.960334777832031, 1420299.5), (91.773300170898438, 65523.10546875), (95.037094116210938, 67788.1328125), (95.044136047363281, 120064.28125), (95.049644470214844, 1955311.875), (102.97068023681641, 125031.84375), (107.03691864013672, 124741.96875), (110.05341339111328, 104446.78125), (110.0604248046875, 1803410.625), (119.95114135742188, 63102.46484375), (122.06028747558594, 986162.25), (123.04422760009766, 1020964.875), (138.05503845214844, 1031647.125), (141.05473327636719, 79214.9140625), (142.96600341796875, 77024.90625), (150.01856994628906, 152378.53125), (151.02656555175781, 1067459.875), (165.041748046875, 535372.1875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PPAXBSPBIWBREI-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.314548412007,"PPAXBSPBIWBREI-UHFFFAOYSA-N",95451,"CHEBI:2124","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2124","A furopyridine that is furo[3,4-c]pyridin-3(1H)-one substituted by a hydroxy group at position 7 and a methoxy group at position 6. It is a metabolite of vitamin B6.","C8H7NO3","HMDB04291","http://www.hmdb.ca/metabolites/HMDB04291",null,"InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3","PPAXBSPBIWBREI-UHFFFAOYSA-N",null,"C06052","http://www.genome.jp/dbget-bin/www_bget?C06052",null,null,"CPD-9028",165.042593084,"5-Pyridoxolactone","InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3","PPAXBSPBIWBREI-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3","PPAXBSPBIWBREI-UHFFFAOYSA-N",0,1,0,78300,"http://pubchem.ncbi.nlm.nih.gov/compound/78300","chebi///metacyc///hmdb","5-Pyridoxolactone///Pyracin-5///.alpha.-Pyracin///5-Pyridoxic acid lactone///7-Hydroxy-6-methylfuro[3,4-c]pyridin-3(1H)-one///Pyridoxic acid .gamma.-lactone///Pyridoxic acid, .gamma.-lactone///NSC15983///4543-56-0///CHEBI:2124///NSC41813///NSC 15983///C06052///7-hydroxy-6-methyl-1H-furo[3,4-c]pyridin-3-one///Furo(3,4-c)pyridin-3(1H)-one, 7-hydroxy-6-methyl-///Furo[3,4-c]pyridin-3(1H)-one, 7-hydroxy-6-methyl-///Furo[3, 7-hydroxy-6-methyl-///{Furo[3,4-c]pyridin-3(1H)-one,} 7-hydroxy-6-methyl-///alpha-Pyracin///a-Pyracin///4keq///AC1L2UXI///5-Pyridoxic acid g-lactone///AC1Q6HP6///Pyridoxic acid gamma-lactone///SCHEMBL12444323///HMDB04291///PPAXBSPBIWBREI-UHFFFAOYSA-N///AIDS124182///ZINC896001///AIDS-124182///AR-1H3597///NSC-15983///NSC-41813///AKOS006273289///HE144569///HE343895///7-hydroxy-6-methyl-1H-furo[4,3-d]pyridin-3-one///7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-3-one///7-Hydroxy-6-methylfuro[3,4-c]pyridin-3(1H)-one #///3-Carboxy-4-(hydroxymethyl)-5-hydroxy-6-methylpyridine lactone///5PN",null,95451,"CHEBI:2124","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2124","A furopyridine that is furo[3,4-c]pyridin-3(1H)-one substituted by a hydroxy group at position 7 and a methoxy group at position 6. It is a metabolite of vitamin B6.","C8H7NO3","HMDB04291","http://www.hmdb.ca/metabolites/HMDB04291",null,"InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3","PPAXBSPBIWBREI-UHFFFAOYSA-N",null,"C06052","http://www.genome.jp/dbget-bin/www_bget?C06052",null,null,"CPD-9028",165.042593084,"5-Pyridoxolactone","InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3","PPAXBSPBIWBREI-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3","PPAXBSPBIWBREI-UHFFFAOYSA-N",0,1,0,78300,"http://pubchem.ncbi.nlm.nih.gov/compound/78300","chebi///metacyc///hmdb","5-Pyridoxolactone///Pyracin-5///.alpha.-Pyracin///5-Pyridoxic acid lactone///7-Hydroxy-6-methylfuro[3,4-c]pyridin-3(1H)-one///Pyridoxic acid .gamma.-lactone///Pyridoxic acid, .gamma.-lactone///NSC15983///4543-56-0///CHEBI:2124///NSC41813///NSC 15983///C06052///7-hydroxy-6-methyl-1H-furo[3,4-c]pyridin-3-one///Furo(3,4-c)pyridin-3(1H)-one, 7-hydroxy-6-methyl-///Furo[3,4-c]pyridin-3(1H)-one, 7-hydroxy-6-methyl-///Furo[3, 7-hydroxy-6-methyl-///{Furo[3,4-c]pyridin-3(1H)-one,} 7-hydroxy-6-methyl-///alpha-Pyracin///a-Pyracin///4keq///AC1L2UXI///5-Pyridoxic acid g-lactone///AC1Q6HP6///Pyridoxic acid gamma-lactone///SCHEMBL12444323///HMDB04291///PPAXBSPBIWBREI-UHFFFAOYSA-N///AIDS124182///ZINC896001///AIDS-124182///AR-1H3597///NSC-15983///NSC-41813///AKOS006273289///HE144569///HE343895///7-hydroxy-6-methyl-1H-furo[4,3-d]pyridin-3-one///7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-3-one///7-Hydroxy-6-methylfuro[3,4-c]pyridin-3(1H)-one #///3-Carboxy-4-(hydroxymethyl)-5-hydroxy-6-methylpyridine lactone///5PN",null,127,"ND","GenotypeAN2",-53121672.529,14542469.1422,-3.65286472398,0.00814694369652,"166.0501@2.44",0.0495231205795,2.44]
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3341.586669921875), (102.97066497802734, 24341.701171875), (106.0284423828125, 3625.56787109375), (110.06040954589844, 104094.953125), (111.06365966796875, 4044.193603515625), (118.94950103759766, 14529.4619140625), (119.04923248291016, 5566.2900390625), (119.95714569091797, 5723.9287109375), (120.0811767578125, 40292.546875), (120.96492004394531, 13503.8818359375), (120.98060607910156, 4372.23486328125), (121.96575927734375, 3901.020263671875), (122.06036376953125, 43563.7421875), (123.04428863525391, 76735.5546875), (124.04778289794922, 5196.8447265625), (125.69352722167969, 3334.440673828125), (133.52787780761719, 3676.904052734375), (134.02325439453125, 5120.11328125), (138.05490112304688, 64396.21875), (141.05485534667969, 12426.072265625), (142.86109924316406, 3333.85791015625), (147.04379272460938, 44570.3515625), (148.04736328125, 21820.732421875), (148.97633361816406, 6932.9267578125), (151.02639770507812, 60733.45703125), (157.93019104003906, 3208.383544921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HHPDVQLBYQFYFA-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0110276721344,"HHPDVQLBYQFYFA-UHFFFAOYSA-N",41430,"CHEBI:16871","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16871",null,"C8H7NO3","HMDB03454","http://www.hmdb.ca/metabolites/HMDB03454",null,"InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3","HHPDVQLBYQFYFA-UHFFFAOYSA-N",null,"C00971","http://www.genome.jp/dbget-bin/www_bget?C00971",null,null,"CPD-375",165.042593084,"4-Pyridoxolactone","InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3","HHPDVQLBYQFYFA-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3","HHPDVQLBYQFYFA-UHFFFAOYSA-N",0,1,0,151228,"http://pubchem.ncbi.nlm.nih.gov/compound/151228","chebi///metacyc///hmdb","4-Pyridoxolactone///4-Pyridoxic acid lactone///.beta.-Pyracin///4753-19-9///CHEBI:16871///7-Hydroxy-6-methylfuro[3,4-c]pyridin-1(3H)-one///C00971///7-hydroxy-6-methyl-3H-furo[3,4-c]pyridin-1-one///7-hydroxy-6-methyl-3H-furo[3,4-d]pyridin-1-one///Furo(3,4-c)pyridin-1(3H)-one, 7-hydroxy-6-methyl-///Furo[3,4-c]pyridin-1(3H)-one, 7-hydroxy-6-methyl-///Furo[3,4-c]pyridin-1(3H)-one,7-hydroxy-6-methyl-///96760-51-9///beta-Pyracin///.beta.-Pyracine///4-pyridoxicacidlactone///AC1L45WU///SCHEMBL2932229///HMDB03454///HHPDVQLBYQFYFA-UHFFFAOYSA-N///ZINC895443///AKOS022504963///HE144588///HE420086///KB-296959///7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-one///7-Hydroxy-6-methylfuro[3,4-c]pyridin-1(3H)-one #///4-Pyridinecarboxylic acid, 3-hydroxy-5-(hydroxymethyl)-2-methyl-, .gamma.-lactone///4PL",null,41430,"CHEBI:16871","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16871",null,"C8H7NO3","HMDB03454","http://www.hmdb.ca/metabolites/HMDB03454",null,"InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3","HHPDVQLBYQFYFA-UHFFFAOYSA-N",null,"C00971","http://www.genome.jp/dbget-bin/www_bget?C00971",null,null,"CPD-375",165.042593084,"4-Pyridoxolactone","InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3","HHPDVQLBYQFYFA-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3","HHPDVQLBYQFYFA-UHFFFAOYSA-N",0,1,0,151228,"http://pubchem.ncbi.nlm.nih.gov/compound/151228","chebi///metacyc///hmdb","4-Pyridoxolactone///4-Pyridoxic acid lactone///.beta.-Pyracin///4753-19-9///CHEBI:16871///7-Hydroxy-6-methylfuro[3,4-c]pyridin-1(3H)-one///C00971///7-hydroxy-6-methyl-3H-furo[3,4-c]pyridin-1-one///7-hydroxy-6-methyl-3H-furo[3,4-d]pyridin-1-one///Furo(3,4-c)pyridin-1(3H)-one, 7-hydroxy-6-methyl-///Furo[3,4-c]pyridin-1(3H)-one, 7-hydroxy-6-methyl-///Furo[3,4-c]pyridin-1(3H)-one,7-hydroxy-6-methyl-///96760-51-9///beta-Pyracin///.beta.-Pyracine///4-pyridoxicacidlactone///AC1L45WU///SCHEMBL2932229///HMDB03454///HHPDVQLBYQFYFA-UHFFFAOYSA-N///ZINC895443///AKOS022504963///HE144588///HE420086///KB-296959///7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-one///7-Hydroxy-6-methylfuro[3,4-c]pyridin-1(3H)-one #///4-Pyridinecarboxylic acid, 3-hydroxy-5-(hydroxymethyl)-2-methyl-, .gamma.-lactone///4PL",null,10302,"ND","GenotypeAN2",92960.782844,18298.8444411,5.08014498639,0.00143080316511,"166.0865@2.87",0.0143129209562,2.87]
[166,1.9363074,5946886,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.272716522216797, 2524.75390625), (60.850906372070312, 3017.82568359375), (63.940784454345703, 2714.812744140625), (65.039283752441406, 3494.548583984375), (72.434745788574219, 2782.40283203125), (74.923248291015625, 2710.95166015625), (76.098823547363281, 3062.68212890625), (79.514915466308594, 3630.454833984375), (84.960319519042969, 215474.0625), (88.953208923339844, 4323.7001953125), (90.948417663574219, 3540.29248046875), (93.069923400878906, 3537.315185546875), (95.049697875976562, 115032.671875), (102.97085571289062, 49463.6328125), (106.9622802734375, 3464.188720703125), (107.03704833984375, 11386.423828125), (110.06036376953125, 108207.7734375), (118.94976043701172, 11599.5458984375), (119.04926300048828, 16370.181640625), (119.95695495605469, 4715.42919921875), (120.05211639404297, 6356.7919921875), (120.08136749267578, 35521.17578125), (120.96507263183594, 16541.552734375), (120.98078155517578, 7519.42578125), (121.96554565429688, 4716.4716796875), (121.97335815429688, 3798.255126953125), (122.06025695800781, 54592.23828125), (123.04419708251953, 85840.0859375), (124.04713439941406, 6569.52392578125), (136.96026611328125, 5941.59619140625), (138.05516052246094, 59883.890625), (141.05433654785156, 16762.45703125), (142.96621704101562, 4826.75927734375), (147.04408264160156, 53860.75390625), (148.04751586914062, 15727.71875), (148.9761962890625, 17318.705078125), (151.02638244628906, 62813.62890625), (152.95579528808594, 3025.466064453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CRVXTEJTLQIKDI-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00109317299746,"CRVXTEJTLQIKDI-UHFFFAOYSA-N",165308,null,null,"No description","C6H9NO3",{"$nulls":3},"InChI=1S/C6H9NO3/c8-3-4-2-7-5(9)1-6(7)10-4/h4,6,8H,1-3H2","CRVXTEJTLQIKDI-UHFFFAOYSA-N",{"$nulls":6},143.058243148,"Untitled","InChI=1S/C6H9NO3/c8-3-4-2-7-5(9)1-6(7)10-4/h4,6,8H,1-3H2","CRVXTEJTLQIKDI-UHFFFAOYSA-N","InChI=1S/C6H9NO3/c8-3-4-2-7-5(9)1-6(7)10-4/h4,6,8H,1-3H2","CRVXTEJTLQIKDI-UHFFFAOYSA-N",0,0,0,{"$nulls":5},165308,null,null,"No description","C6H9NO3",{"$nulls":3},"InChI=1S/C6H9NO3/c8-3-4-2-7-5(9)1-6(7)10-4/h4,6,8H,1-3H2","CRVXTEJTLQIKDI-UHFFFAOYSA-N",{"$nulls":6},143.058243148,"Untitled","InChI=1S/C6H9NO3/c8-3-4-2-7-5(9)1-6(7)10-4/h4,6,8H,1-3H2","CRVXTEJTLQIKDI-UHFFFAOYSA-N","InChI=1S/C6H9NO3/c8-3-4-2-7-5(9)1-6(7)10-4/h4,6,8H,1-3H2","CRVXTEJTLQIKDI-UHFFFAOYSA-N",0,0,0,{"$nulls":5},127,"ND","GenotypeAN2",-53121672.529,14542469.1422,-3.65286472398,0.00814694369652,"166.0501@2.44",0.0495231205795,2.44]
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6237.02880859375), (102.02239227294922, 23926.521484375), (102.94892883300781, 8592.873046875), (102.97074890136719, 240818.703125), (102.98986053466797, 19452.216796875), (104.90831756591797, 4575.67919921875), (110.06065368652344, 36012.921875), (111.99458312988281, 6358.03271484375), (119.04959106445312, 24494.806640625), (120.03274536132812, 4735.71435546875), (120.05287170410156, 5824.78369140625), (120.08058929443359, 6627.0), (120.56568908691406, 4037.254150390625), (120.98104858398438, 58700.87890625), (122.06014251708984, 9577.435546875), (123.04425048828125, 26986.626953125), (125.96424865722656, 9702.0146484375), (125.98649597167969, 66011.7109375), (137.65592956542969, 3841.461181640625), (138.0552978515625, 10071.5185546875), (142.967041015625, 145700.90625), (143.96630859375, 5888.17822265625), (143.99664306640625, 59938.08203125), (147.0440673828125, 108122.6875), (148.04745483398438, 36443.5625), (151.02626037597656, 8587.8916015625), (153.75346374511719, 3790.5), (162.00759887695312, 4558.1923828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JPSHPWJJSVEEAX-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00155360954767,"JPSHPWJJSVEEAX-UHFFFAOYSA-N",56644,{"$nulls":3},"C5H8FNO4",{"$nulls":3},"InChI=1S/C5H8FNO4/c6-2(4(8)9)1-3(7)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)","JPSHPWJJSVEEAX-UHFFFAOYSA-N",{"$nulls":5},"4--FLUOROGLUTAMATE",165.043735956,"4-Fluoro-DL-glutamic acid","InChI=1S/C5H8FNO4/c6-2(4(8)9)1-3(7)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)","JPSHPWJJSVEEAX-UHFFFAOYSA-N","InChI=1S/C5H8FNO4/c6-2(4(8)9)1-3(7)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)","JPSHPWJJSVEEAX-UHFFFAOYSA-N",0,1,0,102871,"http://pubchem.ncbi.nlm.nih.gov/compound/102871","metacyc","4-Fluoro-DL-glutamic acid///2708-77-2///4-Fluoroglutamic acid///2-amino-4-fluoropentanedioic acid///ST50411459///DL-threo-4-Fluoroglutamic acid///DL-erythro-4-Fluoroglutamic acid///2-azanyl-4-fluoranyl-pentanedioic acid///L-erythro-4-Fluoroglutamic acid///D-Glutamic acid,4-fluoro-, (4R)-///4- fluoroglutamate///32563-24-9///91383-48-1///AC1L2TQM///AC1Q4HMO///ACMC-1BWS0///ACMC-20n5m3///89377_ALDRICH///SCHEMBL502879///DL-Glutamic acid, 4-fluoro-///2-Amino-4-fluoroglutaric acid///4-FLUORO-DL-GLUTAMICACID///89377_FLUKA///CTK0E1990///4-Fluoro-DL-glutamic acid 98%///()-2-Amino-4-fluoroglutaric acid///973-37-5///EINECS 220-302-8///AR-1G2339///MFCD00055778///SBB087877///AKOS007929913///MCULE-9589470454///(+/-)-2-Amino-4-fluoroglutaric acid///DL-threo-4-Fluoroglutamic acid 99.9%///2-Amino-4-fluoropentane-1,5-dioic acid///AK309394///AM018863///DL-erythro-4-Fluoroglutamic acid 99.5%///KB-38836///OR001966///SC-62921///AB1008749///DB-047160///TR-012221///FT-0618534///FT-0625456///FT-0625520///Y-9840///A818912///A821322///A843821///I04-5200///18822-84-9",null,56644,{"$nulls":3},"C5H8FNO4",{"$nulls":3},"InChI=1S/C5H8FNO4/c6-2(4(8)9)1-3(7)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)","JPSHPWJJSVEEAX-UHFFFAOYSA-N",{"$nulls":5},"4--FLUOROGLUTAMATE",165.043735956,"4-Fluoro-DL-glutamic acid","InChI=1S/C5H8FNO4/c6-2(4(8)9)1-3(7)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)","JPSHPWJJSVEEAX-UHFFFAOYSA-N","InChI=1S/C5H8FNO4/c6-2(4(8)9)1-3(7)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)","JPSHPWJJSVEEAX-UHFFFAOYSA-N",0,1,0,102871,"http://pubchem.ncbi.nlm.nih.gov/compound/102871","metacyc","4-Fluoro-DL-glutamic acid///2708-77-2///4-Fluoroglutamic acid///2-amino-4-fluoropentanedioic acid///ST50411459///DL-threo-4-Fluoroglutamic acid///DL-erythro-4-Fluoroglutamic acid///2-azanyl-4-fluoranyl-pentanedioic acid///L-erythro-4-Fluoroglutamic acid///D-Glutamic acid,4-fluoro-, (4R)-///4- fluoroglutamate///32563-24-9///91383-48-1///AC1L2TQM///AC1Q4HMO///ACMC-1BWS0///ACMC-20n5m3///89377_ALDRICH///SCHEMBL502879///DL-Glutamic acid, 4-fluoro-///2-Amino-4-fluoroglutaric acid///4-FLUORO-DL-GLUTAMICACID///89377_FLUKA///CTK0E1990///4-Fluoro-DL-glutamic acid 98%///()-2-Amino-4-fluoroglutaric acid///973-37-5///EINECS 220-302-8///AR-1G2339///MFCD00055778///SBB087877///AKOS007929913///MCULE-9589470454///(+/-)-2-Amino-4-fluoroglutaric acid///DL-threo-4-Fluoroglutamic acid 99.9%///2-Amino-4-fluoropentane-1,5-dioic acid///AK309394///AM018863///DL-erythro-4-Fluoroglutamic acid 99.5%///KB-38836///OR001966///SC-62921///AB1008749///DB-047160///TR-012221///FT-0618534///FT-0625456///FT-0625520///Y-9840///A818912///A821322///A843821///I04-5200///18822-84-9",null,127,"ND","GenotypeAN2",-53121672.529,14542469.1422,-3.65286472398,0.00814694369652,"166.0501@2.44",0.0495231205795,2.44]
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(80.567733764648438, 4764.4150390625), (81.034286499023438, 5482.1044921875), (83.930335998535156, 35134.3828125), (84.960479736328125, 707605.1875), (91.054756164550781, 28297.134765625), (91.482200622558594, 5770.61474609375), (95.037284851074219, 87794.2109375), (95.049812316894531, 456113.84375), (95.457290649414062, 5724.86376953125), (96.053298950195312, 28481.11328125), (101.94066619873047, 7159.80615234375), (102.02257537841797, 7171.34521484375), (102.94863128662109, 11195.1904296875), (102.97081756591797, 93617.25), (106.02911376953125, 24176.33203125), (107.03700256347656, 84005.78125), (110.06057739257812, 517051.625), (111.06397247314453, 13650.5498046875), (119.04945373535156, 48315.7890625), (119.95152282714844, 7419.072265625), (120.05304718017578, 7710.42724609375), (120.980712890625, 14117.029296875), (122.06043243408203, 185609.1875), (123.04444885253906, 150130.390625), (123.06442260742188, 5985.90673828125), (124.01573944091797, 7936.751953125), (124.03953552246094, 21073.291015625), (124.05138397216797, 8504.6484375), (125.98624420166016, 8805.2001953125), (138.05526733398438, 127561.5625), (141.05502319335938, 28689.330078125), (142.96720886230469, 77141.0078125), (143.99661254882812, 11645.2900390625), (147.04444885253906, 70091.4140625), (148.04754638671875, 22615.52734375), (151.02668762207031, 303839.125), (154.20635986328125, 6209.4111328125), (156.24644470214844, 6506.93701171875), (165.07635498046875, 6505.45458984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VMQBFYRBJKDACN-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.4927390408E-3,"VMQBFYRBJKDACN-UHFFFAOYSA-N",128943,"CHEBI:63559","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63559","A benzoxazine bearing hydroxy and oxo substituents at positions 2 and 3 respectively.","C8H7NO3","HMDB38318","http://www.hmdb.ca/metabolites/HMDB38318",null,"InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10)","VMQBFYRBJKDACN-UHFFFAOYSA-N",null,"C15769","http://www.genome.jp/dbget-bin/www_bget?C15769",null,null,"CPD-6364",165.042593084,"HBOA","InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10)","VMQBFYRBJKDACN-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10)","VMQBFYRBJKDACN-UHFFFAOYSA-N",0,1,0,322636,"http://pubchem.ncbi.nlm.nih.gov/compound/322636","chebi///metacyc///hmdb","HBOA///2-hydroxy-4H-[1,4]benzoxazin-3-one///2-hydroxy-2H-1,4-benzoxazin-3(4H)-one///23520-34-5///CHEBI:63559///2-Hydroxy-1,4-benzoxazin-3-one///ST51036190///2-HYDROXY-2H-1,4-BENZOXAZIN-3-ONE///NSC280714///BLEPHARIGENIN///AC1L86VF///SCHEMBL912962///CHEMBL457386///CTK4F1688///2-hydroxy-4H-1,4-benzoxazin-3-one///AKOS024287938///MCULE-6972725895///NSC-280714///HE282203///HE327389///HE331164///TX-016429///2H-1,4-Benzoxazin-3(4H)-one,2-hydroxy-///C15769///(R)-2-Hydroxy-2H-1,4-benzoxazin-3(4H)-one///2-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one///2-hydroxy-2H,4H-benzo[e]1,4-oxazaperhydroin-3-one///InChI=1/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10///27779-92-6",null,128943,"CHEBI:63559","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63559","A benzoxazine bearing hydroxy and oxo substituents at positions 2 and 3 respectively.","C8H7NO3","HMDB38318","http://www.hmdb.ca/metabolites/HMDB38318",null,"InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10)","VMQBFYRBJKDACN-UHFFFAOYSA-N",null,"C15769","http://www.genome.jp/dbget-bin/www_bget?C15769",null,null,"CPD-6364",165.042593084,"HBOA","InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10)","VMQBFYRBJKDACN-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10)","VMQBFYRBJKDACN-UHFFFAOYSA-N",0,1,0,322636,"http://pubchem.ncbi.nlm.nih.gov/compound/322636","chebi///metacyc///hmdb","HBOA///2-hydroxy-4H-[1,4]benzoxazin-3-one///2-hydroxy-2H-1,4-benzoxazin-3(4H)-one///23520-34-5///CHEBI:63559///2-Hydroxy-1,4-benzoxazin-3-one///ST51036190///2-HYDROXY-2H-1,4-BENZOXAZIN-3-ONE///NSC280714///BLEPHARIGENIN///AC1L86VF///SCHEMBL912962///CHEMBL457386///CTK4F1688///2-hydroxy-4H-1,4-benzoxazin-3-one///AKOS024287938///MCULE-6972725895///NSC-280714///HE282203///HE327389///HE331164///TX-016429///2H-1,4-Benzoxazin-3(4H)-one,2-hydroxy-///C15769///(R)-2-Hydroxy-2H-1,4-benzoxazin-3(4H)-one///2-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one///2-hydroxy-2H,4H-benzo[e]1,4-oxazaperhydroin-3-one///InChI=1/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10///27779-92-6",null,10302,"ND","GenotypeAN2",92960.782844,18298.8444411,5.08014498639,0.00143080316511,"166.0865@2.87",0.0143129209562,2.87]
[166,3.2434839,292261376,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.53204345703125, 124598.0234375), (65.039390563964844, 810656.3125), (65.109931945800781, 152081.21875), (67.042518615722656, 164623.734375), (67.055007934570312, 401398.875), (83.663108825683594, 149248.9375), (84.960258483886719, 203135.0625), (95.037384033203125, 1308496.75), (95.049797058105469, 14364227.0), (96.052993774414062, 382192.875), (106.02921295166016, 339380.9375), (107.0369873046875, 1085660.5), (110.06053161621094, 8648401.0), (111.06371307373047, 222597.765625), (122.06050109863281, 7120356.0), (123.04444122314453, 6983198.5), (123.06327819824219, 203793.5), (138.05514526367188, 2272543.0), (141.05494689941406, 1310528.625), (151.02674865722656, 4218520.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PPAXBSPBIWBREI-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0142415367352,"PPAXBSPBIWBREI-UHFFFAOYSA-N",95451,"CHEBI:2124","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2124","A furopyridine that is furo[3,4-c]pyridin-3(1H)-one substituted by a hydroxy group at position 7 and a methoxy group at position 6. It is a metabolite of vitamin B6.","C8H7NO3","HMDB04291","http://www.hmdb.ca/metabolites/HMDB04291",null,"InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3","PPAXBSPBIWBREI-UHFFFAOYSA-N",null,"C06052","http://www.genome.jp/dbget-bin/www_bget?C06052",null,null,"CPD-9028",165.042593084,"5-Pyridoxolactone","InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3","PPAXBSPBIWBREI-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3","PPAXBSPBIWBREI-UHFFFAOYSA-N",0,1,0,78300,"http://pubchem.ncbi.nlm.nih.gov/compound/78300","chebi///metacyc///hmdb","5-Pyridoxolactone///Pyracin-5///.alpha.-Pyracin///5-Pyridoxic acid lactone///7-Hydroxy-6-methylfuro[3,4-c]pyridin-3(1H)-one///Pyridoxic acid .gamma.-lactone///Pyridoxic acid, .gamma.-lactone///NSC15983///4543-56-0///CHEBI:2124///NSC41813///NSC 15983///C06052///7-hydroxy-6-methyl-1H-furo[3,4-c]pyridin-3-one///Furo(3,4-c)pyridin-3(1H)-one, 7-hydroxy-6-methyl-///Furo[3,4-c]pyridin-3(1H)-one, 7-hydroxy-6-methyl-///Furo[3, 7-hydroxy-6-methyl-///{Furo[3,4-c]pyridin-3(1H)-one,} 7-hydroxy-6-methyl-///alpha-Pyracin///a-Pyracin///4keq///AC1L2UXI///5-Pyridoxic acid g-lactone///AC1Q6HP6///Pyridoxic acid gamma-lactone///SCHEMBL12444323///HMDB04291///PPAXBSPBIWBREI-UHFFFAOYSA-N///AIDS124182///ZINC896001///AIDS-124182///AR-1H3597///NSC-15983///NSC-41813///AKOS006273289///HE144569///HE343895///7-hydroxy-6-methyl-1H-furo[4,3-d]pyridin-3-one///7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-3-one///7-Hydroxy-6-methylfuro[3,4-c]pyridin-3(1H)-one #///3-Carboxy-4-(hydroxymethyl)-5-hydroxy-6-methylpyridine lactone///5PN",null,95451,"CHEBI:2124","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2124","A furopyridine that is furo[3,4-c]pyridin-3(1H)-one substituted by a hydroxy group at position 7 and a methoxy group at position 6. It is a metabolite of vitamin B6.","C8H7NO3","HMDB04291","http://www.hmdb.ca/metabolites/HMDB04291",null,"InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3","PPAXBSPBIWBREI-UHFFFAOYSA-N",null,"C06052","http://www.genome.jp/dbget-bin/www_bget?C06052",null,null,"CPD-9028",165.042593084,"5-Pyridoxolactone","InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3","PPAXBSPBIWBREI-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3","PPAXBSPBIWBREI-UHFFFAOYSA-N",0,1,0,78300,"http://pubchem.ncbi.nlm.nih.gov/compound/78300","chebi///metacyc///hmdb","5-Pyridoxolactone///Pyracin-5///.alpha.-Pyracin///5-Pyridoxic acid lactone///7-Hydroxy-6-methylfuro[3,4-c]pyridin-3(1H)-one///Pyridoxic acid .gamma.-lactone///Pyridoxic acid, .gamma.-lactone///NSC15983///4543-56-0///CHEBI:2124///NSC41813///NSC 15983///C06052///7-hydroxy-6-methyl-1H-furo[3,4-c]pyridin-3-one///Furo(3,4-c)pyridin-3(1H)-one, 7-hydroxy-6-methyl-///Furo[3,4-c]pyridin-3(1H)-one, 7-hydroxy-6-methyl-///Furo[3, 7-hydroxy-6-methyl-///{Furo[3,4-c]pyridin-3(1H)-one,} 7-hydroxy-6-methyl-///alpha-Pyracin///a-Pyracin///4keq///AC1L2UXI///5-Pyridoxic acid g-lactone///AC1Q6HP6///Pyridoxic acid gamma-lactone///SCHEMBL12444323///HMDB04291///PPAXBSPBIWBREI-UHFFFAOYSA-N///AIDS124182///ZINC896001///AIDS-124182///AR-1H3597///NSC-15983///NSC-41813///AKOS006273289///HE144569///HE343895///7-hydroxy-6-methyl-1H-furo[4,3-d]pyridin-3-one///7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-3-one///7-Hydroxy-6-methylfuro[3,4-c]pyridin-3(1H)-one #///3-Carboxy-4-(hydroxymethyl)-5-hydroxy-6-methylpyridine lactone///5PN",null,127,"ND","GenotypeAN2",-53121672.529,14542469.1422,-3.65286472398,0.00814694369652,"166.0501@2.44",0.0495231205795,2.44]
[166,3.590807,35823988,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039703369140625, 19676.076171875), (59.454490661621094, 19596.705078125), (65.039360046386719, 132883.46875), (67.042465209960938, 47773.31640625), (67.054954528808594, 49429.91796875), (78.034660339355469, 25107.392578125), (83.930641174316406, 20126.3125), (84.960441589355469, 646103.5), (91.05474853515625, 24590.234375), (95.037185668945312, 347518.25), (95.049774169921875, 1991773.0), (96.052947998046875, 48047.5546875), (102.97087097167969, 32711.650390625), (106.02906799316406, 103437.484375), (107.03713226318359, 316269.84375), (110.06051635742188, 2224479.75), (111.06397247314453, 40622.27734375), (119.04944610595703, 49406.78515625), (119.95152282714844, 21699.6484375), (120.04451751708984, 23980.845703125), (122.06034088134766, 752040.4375), (123.04432678222656, 541159.5625), (123.06366729736328, 26171.1328125), (131.46954345703125, 21336.546875), (134.02394104003906, 26431.685546875), (138.05516052246094, 603783.25), (141.05513000488281, 81208.421875), (142.96720886230469, 31903.6796875), (147.04412841796875, 37230.09375), (151.02662658691406, 1377423.75), (152.02944946289062, 32917.0078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CRISWXPNFWRXSH-QMMMGPOBSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0126008581811,"CRISWXPNFWRXSH-QMMMGPOBSA-N",17897,{"$nulls":3},"C8H7NO3",{"$nulls":3},"InChI=1S/C8H7NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H/t8-/m0/s1","CRISWXPNFWRXSH-QMMMGPOBSA-N",null,"C03757","http://www.genome.jp/dbget-bin/www_bget?C03757",null,null,"CPD-14592",165.042593084,"SCHEMBL7262480","InChI=1S/C8H7NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H","CRISWXPNFWRXSH-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H/t8-/m0/s1","CRISWXPNFWRXSH-QMMMGPOBSA-N",0,1,0,20606278,"http://pubchem.ncbi.nlm.nih.gov/compound/20606278","metacyc","SCHEMBL7262480///(R)-3,4-dihydroxymandelonitrile///OR177764///(R)-2-(3,4-Dihydroxyphenyl)-2-hydroxyacetonitrile",null,17897,{"$nulls":3},"C8H7NO3",{"$nulls":3},"InChI=1S/C8H7NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H/t8-/m0/s1","CRISWXPNFWRXSH-QMMMGPOBSA-N",null,"C03757","http://www.genome.jp/dbget-bin/www_bget?C03757",null,null,"CPD-14592",165.042593084,"SCHEMBL7262480","InChI=1S/C8H7NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H","CRISWXPNFWRXSH-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H/t8-/m0/s1","CRISWXPNFWRXSH-QMMMGPOBSA-N",0,1,0,20606278,"http://pubchem.ncbi.nlm.nih.gov/compound/20606278","metacyc","SCHEMBL7262480///(R)-3,4-dihydroxymandelonitrile///OR177764///(R)-2-(3,4-Dihydroxyphenyl)-2-hydroxyacetonitrile",null,127,"ND","GenotypeAN2",-53121672.529,14542469.1422,-3.65286472398,0.00814694369652,"166.0501@2.44",0.0495231205795,2.44]
[166,2.1166333,4154773.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.024215698242188, 2260.649169921875), (53.039482116699219, 2269.4013671875), (53.295158386230469, 2036.3460693359375), (54.034637451171875, 2350.9755859375), (56.965660095214844, 5125.4453125), (65.039344787597656, 11603.669921875), (67.042396545410156, 13560.5048828125), (67.054893493652344, 11468.4365234375), (70.42987060546875, 2095.535400390625), (71.952682495117188, 5462.2431640625), (74.096817016601562, 2322.86328125), (79.054985046386719, 10034.5810546875), (80.049896240234375, 2845.66943359375), (81.034027099609375, 2516.251953125), (82.065536499023438, 2917.2666015625), (83.930870056152344, 2719.88818359375), (84.960418701171875, 244387.75), (88.953010559082031, 5526.01416015625), (91.055023193359375, 26413.763671875), (94.065628051757812, 10348.61328125), (95.0372314453125, 38561.47265625), (95.049758911132812, 237472.765625), (96.052970886230469, 10180.5625), (102.97077178955078, 39663.7109375), (103.05464935302734, 2965.914306640625), (106.029052734375, 4709.828125), (107.03700256347656, 34969.36328125), (107.04943084716797, 8760.7978515625), (110.06051635742188, 240136.046875), (111.04347229003906, 2462.92333984375), (111.06366729736328, 3307.8388671875), (114.69083404541016, 2597.609375), (118.06549072265625, 20687.94140625), (119.04962158203125, 27483.71875), (120.04524993896484, 4107.72900390625), (120.05304718017578, 3575.006591796875), (120.08123016357422, 29645.7890625), (120.96526336669922, 10191.3017578125), (120.98099517822266, 14007.982421875), (121.02878570556641, 3180.28466796875), (121.06488037109375, 2905.080078125), (122.06038665771484, 73906.0390625), (123.04437255859375, 93461.484375), (124.03959655761719, 4461.30126953125), (124.0478515625, 5315.09130859375), (130.06562805175781, 9663.9658203125), (134.02415466308594, 4017.13818359375), (136.07589721679688, 23552.6484375), (136.95991516113281, 3199.726806640625), (137.04289245605469, 13360.82421875), (138.04556274414062, 2777.29541015625), (138.05523681640625, 61897.87890625), (141.05470275878906, 8361.810546875), (142.96696472167969, 18407.5546875), (143.92738342285156, 2879.3251953125), (143.99617004394531, 3032.26171875), (147.04403686523438, 34150.63671875), (148.03887939453125, 3603.667236328125), (148.07563781738281, 5311.8701171875), (151.02658081054688, 141973.90625), (152.02975463867188, 4093.433837890625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FFMCJGYZAHPFJO-NSCUHMNNSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00423139820753,"FFMCJGYZAHPFJO-NSCUHMNNSA-N",176532,null,null,"No description","C6H9NO3",{"$nulls":3},"InChI=1S/C6H9NO3/c1-5(8)7-4-2-3-6(9)10/h2-3H,4H2,1H3,(H,7,8)(H,9,10)/b3-2+","FFMCJGYZAHPFJO-NSCUHMNNSA-N",{"$nulls":6},143.058243148,"Untitled","InChI=1S/C6H9NO3/c1-5(8)7-4-2-3-6(9)10/h2-3H,4H2,1H3,(H,7,8)(H,9,10)","FFMCJGYZAHPFJO-UHFFFAOYSA-N","InChI=1S/C6H9NO3/c1-5(8)7-4-2-3-6(9)10/h2-3H,4H2,1H3,(H,7,8)(H,9,10)/b3-2+","FFMCJGYZAHPFJO-NSCUHMNNSA-N",0,0,0,{"$nulls":5},176532,null,null,"No description","C6H9NO3",{"$nulls":3},"InChI=1S/C6H9NO3/c1-5(8)7-4-2-3-6(9)10/h2-3H,4H2,1H3,(H,7,8)(H,9,10)/b3-2+","FFMCJGYZAHPFJO-NSCUHMNNSA-N",{"$nulls":6},143.058243148,"Untitled","InChI=1S/C6H9NO3/c1-5(8)7-4-2-3-6(9)10/h2-3H,4H2,1H3,(H,7,8)(H,9,10)","FFMCJGYZAHPFJO-UHFFFAOYSA-N","InChI=1S/C6H9NO3/c1-5(8)7-4-2-3-6(9)10/h2-3H,4H2,1H3,(H,7,8)(H,9,10)/b3-2+","FFMCJGYZAHPFJO-NSCUHMNNSA-N",0,0,0,{"$nulls":5},10302,"ND","GenotypeAN2",92960.782844,18298.8444411,5.08014498639,0.00143080316511,"166.0865@2.87",0.0143129209562,2.87]
[166,5.1779907,5259185,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039596557617188, 3804.78857421875), (53.929225921630859, 3816.52392578125), (55.350982666015625, 3284.112060546875), (56.965625762939453, 22635.58984375), (58.572429656982422, 3726.964111328125), (65.039375305175781, 24931.720703125), (67.054985046386719, 6618.4931640625), (71.952804565429688, 27746.60546875), (75.668113708496094, 3329.798095703125), (78.047134399414062, 4804.5166015625), (82.065498352050781, 4079.3095703125), (83.930427551269531, 30806.96484375), (84.938453674316406, 6476.9736328125), (84.960433959960938, 719686.3125), (91.054916381835938, 61941.79296875), (91.482467651367188, 3739.81787109375), (92.058425903320312, 4130.2705078125), (92.308624267578125, 4218.2568359375), (92.787063598632812, 3349.804443359375), (95.037307739257812, 44051.90234375), (95.049758911132812, 246516.125), (101.94052124023438, 6846.439453125), (102.02252197265625, 5676.666015625), (102.94879150390625, 14180.9375), (102.97077941894531, 110717.359375), (107.03695678710938, 40767.046875), (109.47760772705078, 3626.725830078125), (110.06052398681641, 268595.03125), (111.06341552734375, 4951.89892578125), (119.049560546875, 109882.6796875), (119.95124816894531, 16930.20703125), (120.04501342773438, 5124.576171875), (120.05281829833984, 25506.892578125), (120.08110046386719, 9576.4091796875), (120.98107147216797, 23436.28125), (122.06044769287109, 100256.359375), (123.04453277587891, 80698.0703125), (124.03960418701172, 4460.6943359375), (125.96392822265625, 4081.030029296875), (125.98635864257812, 17388.513671875), (138.05520629882812, 63784.953125), (141.05462646484375, 4862.65478515625), (142.9671630859375, 83503.140625), (143.96780395507812, 6186.76318359375), (143.99705505371094, 18319.654296875), (147.0443115234375, 163808.75), (148.04765319824219, 36599.6484375), (151.02668762207031, 160064.453125), (165.0537109375, 4375.556640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QEFRNWWLZKMPFJ-MFXDVPHUSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0319172057757,"QEFRNWWLZKMPFJ-MFXDVPHUSA-N",99263,"CHEBI:49031","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49031","The (S)-oxido diastereomer of L-methionine S-oxide.","C5H11NO3S",{"$nulls":3},"InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1","QEFRNWWLZKMPFJ-MFXDVPHUSA-N",null,"C15999","http://www.genome.jp/dbget-bin/www_bget?C15999",null,null,"CPD-8989",165.045964212,"L-Methionine (S)-S-oxide","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1","QEFRNWWLZKMPFJ-MFXDVPHUSA-N",0,1,0,10909908,"http://pubchem.ncbi.nlm.nih.gov/compound/10909908","chebi///metacyc","L-Methionine (S)-S-oxide///(2S)-2-amino-4-[(S)-methylsulfinyl]butanoic acid///S-OXYMETHIONINE///SCHEMBL689512///CHEBI:49031///CTK0I7831///ZINC1529567///AJ-26618///MHO///C15999///Butanoic acid, 2-amino-4-[(S)-methylsulfinyl]-, (2S)-///UNII-O74B4F6OYL component QEFRNWWLZKMPFJ-MFXDVPHUSA-N///UNII-XN1XVI4B2C component QEFRNWWLZKMPFJ-MFXDVPHUSA-N///2006-10-2///23631-84-7",null,99263,"CHEBI:49031","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49031","The (S)-oxido diastereomer of L-methionine S-oxide.","C5H11NO3S",{"$nulls":3},"InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1","QEFRNWWLZKMPFJ-MFXDVPHUSA-N",null,"C15999","http://www.genome.jp/dbget-bin/www_bget?C15999",null,null,"CPD-8989",165.045964212,"L-Methionine (S)-S-oxide","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1","QEFRNWWLZKMPFJ-MFXDVPHUSA-N",0,1,0,10909908,"http://pubchem.ncbi.nlm.nih.gov/compound/10909908","chebi///metacyc","L-Methionine (S)-S-oxide///(2S)-2-amino-4-[(S)-methylsulfinyl]butanoic acid///S-OXYMETHIONINE///SCHEMBL689512///CHEBI:49031///CTK0I7831///ZINC1529567///AJ-26618///MHO///C15999///Butanoic acid, 2-amino-4-[(S)-methylsulfinyl]-, (2S)-///UNII-O74B4F6OYL component QEFRNWWLZKMPFJ-MFXDVPHUSA-N///UNII-XN1XVI4B2C component QEFRNWWLZKMPFJ-MFXDVPHUSA-N///2006-10-2///23631-84-7",null,127,"ND","GenotypeAN2",-53121672.529,14542469.1422,-3.65286472398,0.00814694369652,"166.0501@2.44",0.0495231205795,2.44]
[166,6.3654038,4106837.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.783302307128906, 2217.23193359375), (53.226470947265625, 2624.219970703125), (56.965755462646484, 18738.380859375), (64.939231872558594, 2975.833251953125), (65.03948974609375, 13031.09375), (67.042594909667969, 3517.02392578125), (67.055122375488281, 5806.23876953125), (71.952789306640625, 25746.3046875), (74.022750854492188, 2750.89697265625), (83.930389404296875, 23555.71875), (84.960411071777344, 577348.875), (87.832878112792969, 2677.60888671875), (91.055023193359375, 20910.466796875), (92.058326721191406, 2889.288818359375), (95.037124633789062, 17487.94921875), (95.049766540527344, 135319.453125), (101.94098663330078, 6956.8876953125), (102.02210998535156, 12055.9833984375), (102.94867706298828, 16785.34375), (102.97081756591797, 94646.96875), (106.02914428710938, 4243.0947265625), (107.03715515136719, 25509.685546875), (110.06051635742188, 141124.1875), (111.06404876708984, 2713.136962890625), (119.04926300048828, 30638.75390625), (119.95158386230469, 13319.64453125), (120.03245544433594, 3704.064208984375), (120.05294036865234, 3888.208984375), (120.08074188232422, 12242.5390625), (120.95954132080078, 2958.66650390625), (120.98117828369141, 22299.615234375), (122.06039428710938, 45819.95703125), (123.04438018798828, 39572.796875), (124.03964233398438, 3988.25), (125.96479034423828, 5086.97119140625), (125.98664093017578, 11857.9443359375), (138.05506896972656, 35601.74609375), (140.66189575195312, 2887.01416015625), (141.05479431152344, 3802.083984375), (142.96719360351562, 58780.91015625), (143.99705505371094, 17377.802734375), (147.04425048828125, 41572.25), (148.04792785644531, 5324.6630859375), (151.02656555175781, 86758.921875), (160.82618713378906, 2721.332763671875), (165.984130859375, 4751.4375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MQMWPBBDMIYYMI-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00322798854526,"MQMWPBBDMIYYMI-UHFFFAOYSA-N",76366,"CHEBI:83716///CHEBI:82904","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83716///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82904","A 2-oxo monocarboxylic acid that is glyoxylic acid in which the aldehydic hydrogen is replaced by a 2-aminophenyl group.///A 2-oxo monocarboxylic acid anion that is the conjugate base of 2-aminophenylglyoxylic acid, obtained by deprotonation of the carboxy group.","C8H7NO3",{"$nulls":3},"InChI=1S/C8H7NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,9H2,(H,11,12)","MQMWPBBDMIYYMI-UHFFFAOYSA-N",{"$nulls":5},"ALPHA-AMINOPHENYL-GLYOXYLATE",165.042593084,"2-(2-aminophenyl)-2-oxoacetic acid","InChI=1S/C8H7NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,9H2,(H,11,12)","MQMWPBBDMIYYMI-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,9H2,(H,11,12)","MQMWPBBDMIYYMI-UHFFFAOYSA-N",0,1,0,3782988,"http://pubchem.ncbi.nlm.nih.gov/compound/3782988","chebi///metacyc","2-(2-aminophenyl)-2-oxoacetic acid///484-38-8///isatic acid///AC1MX0VO///o-aminophenylglyoxylic acid///UNII-JZ408385JT///SCHEMBL2555043///(2-aminophenyl)(oxo)acetic acid///CHEBI:83716///JZ408385JT///ZINC2026646///6619AB///ANW-62122///AKOS016004813///Benzeneacetic acid, 2-amino-alpha-oxo-///AJ-32846///AK102449///OR173801///KB-220718///TC-150867///C21155",null,76366,"CHEBI:83716///CHEBI:82904","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83716///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82904","A 2-oxo monocarboxylic acid that is glyoxylic acid in which the aldehydic hydrogen is replaced by a 2-aminophenyl group.///A 2-oxo monocarboxylic acid anion that is the conjugate base of 2-aminophenylglyoxylic acid, obtained by deprotonation of the carboxy group.","C8H7NO3",{"$nulls":3},"InChI=1S/C8H7NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,9H2,(H,11,12)","MQMWPBBDMIYYMI-UHFFFAOYSA-N",{"$nulls":5},"ALPHA-AMINOPHENYL-GLYOXYLATE",165.042593084,"2-(2-aminophenyl)-2-oxoacetic acid","InChI=1S/C8H7NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,9H2,(H,11,12)","MQMWPBBDMIYYMI-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,9H2,(H,11,12)","MQMWPBBDMIYYMI-UHFFFAOYSA-N",0,1,0,3782988,"http://pubchem.ncbi.nlm.nih.gov/compound/3782988","chebi///metacyc","2-(2-aminophenyl)-2-oxoacetic acid///484-38-8///isatic acid///AC1MX0VO///o-aminophenylglyoxylic acid///UNII-JZ408385JT///SCHEMBL2555043///(2-aminophenyl)(oxo)acetic acid///CHEBI:83716///JZ408385JT///ZINC2026646///6619AB///ANW-62122///AKOS016004813///Benzeneacetic acid, 2-amino-alpha-oxo-///AJ-32846///AK102449///OR173801///KB-220718///TC-150867///C21155",null,127,"ND","GenotypeAN2",-53121672.529,14542469.1422,-3.65286472398,0.00814694369652,"166.0501@2.44",0.0495231205795,2.44]
[166,6.7331311,5818048.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.672714233398438, 2583.87060546875), (56.965740203857422, 31981.490234375), (65.039543151855469, 5148.572265625), (67.0423583984375, 3255.695556640625), (67.0550537109375, 3948.00146484375), (71.952651977539062, 29824.80859375), (72.651504516601562, 2742.01171875), (82.868247985839844, 2556.358642578125), (83.930519104003906, 32690.919921875), (84.960411071777344, 823075.8125), (91.054931640625, 16889.615234375), (92.057685852050781, 2933.797119140625), (95.037010192871094, 11988.02734375), (95.049720764160156, 110139.546875), (101.94096374511719, 15066.1044921875), (102.94892120361328, 14095.09765625), (102.97077941894531, 127503.953125), (107.0369873046875, 25155.865234375), (110.06050109863281, 117940.546875), (116.75038909912109, 2907.3037109375), (118.94304656982422, 3499.94384765625), (119.04959106445312, 21194.259765625), (119.95111846923828, 18616.259765625), (120.08096313476562, 13197.4873046875), (120.98094940185547, 31796.435546875), (121.63287353515625, 3307.33740234375), (122.06027984619141, 48934.4609375), (123.04458618164062, 31001.056640625), (125.96437072753906, 7039.1875), (125.98643493652344, 23439.486328125), (138.05502319335938, 34702.24609375), (141.054443359375, 5020.87744140625), (142.96710205078125, 87179.9140625), (143.96682739257812, 3035.390380859375), (143.99720764160156, 26442.76953125), (147.0440673828125, 37526.63671875), (148.04798889160156, 5520.68798828125), (149.68360900878906, 3261.433349609375), (151.02651977539062, 61735.828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XGSXMDQVYYCSDA-YFKPBYRVSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000657279253467,"XGSXMDQVYYCSDA-YFKPBYRVSA-N",164455,null,null,"No description","C6H9NO3",{"$nulls":3},"InChI=1S/C6H9NO3/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8)/t5-/m0/s1","XGSXMDQVYYCSDA-YFKPBYRVSA-N",{"$nulls":6},143.058243148,"Untitled","InChI=1S/C6H9NO3/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8)","XGSXMDQVYYCSDA-UHFFFAOYSA-N","InChI=1S/C6H9NO3/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8)/t5-/m0/s1","XGSXMDQVYYCSDA-YFKPBYRVSA-N",0,0,0,{"$nulls":5},164455,null,null,"No description","C6H9NO3",{"$nulls":3},"InChI=1S/C6H9NO3/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8)/t5-/m0/s1","XGSXMDQVYYCSDA-YFKPBYRVSA-N",{"$nulls":6},143.058243148,"Untitled","InChI=1S/C6H9NO3/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8)","XGSXMDQVYYCSDA-UHFFFAOYSA-N","InChI=1S/C6H9NO3/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8)/t5-/m0/s1","XGSXMDQVYYCSDA-YFKPBYRVSA-N",0,0,0,{"$nulls":5},10302,"ND","GenotypeAN2",92960.782844,18298.8444411,5.08014498639,0.00143080316511,"166.0865@2.87",0.0143129209562,2.87]
[166,1.7686371,4843837.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.249935150146484, 2265.7861328125), (53.039379119873047, 2331.7060546875), (53.228004455566406, 2577.469970703125), (53.933700561523438, 2331.245361328125), (54.124103546142578, 1959.912353515625), (56.922283172607422, 2140.291015625), (56.942909240722656, 3738.669189453125), (56.966011047363281, 2376.82275390625), (65.039375305175781, 13421.044921875), (67.042465209960938, 12587.0146484375), (67.055191040039062, 7846.43310546875), (71.952720642089844, 4008.96826171875), (72.937942504882812, 5964.24267578125), (84.960395812988281, 102189.765625), (87.228279113769531, 2629.29052734375), (88.953216552734375, 3684.120361328125), (90.948417663574219, 12251.8876953125), (91.054695129394531, 17302.453125), (93.070388793945312, 4158.34619140625), (94.065780639648438, 5016.751953125), (95.037322998046875, 33070.0078125), (95.049774169921875, 238668.96875), (96.052963256835938, 11683.1767578125), (102.97079467773438, 19354.26953125), (103.05469512939453, 13425.732421875), (106.02936553955078, 4891.62353515625), (107.03712463378906, 61077.6953125), (107.04917907714844, 3304.932373046875), (110.06053161621094, 265737.78125), (111.04421234130859, 4169.0576171875), (111.06414794921875, 4414.87255859375), (118.06535339355469, 3124.703857421875), (118.94234466552734, 2679.047607421875), (118.94976806640625, 4201.7705078125), (119.04959106445312, 28243.3203125), (119.96750640869141, 2638.520751953125), (120.04506683349609, 4418.5029296875), (120.05317687988281, 3509.747314453125), (120.0811767578125, 106316.84375), (120.96508026123047, 19876.259765625), (120.98117065429688, 3370.163818359375), (121.08421325683594, 3900.869384765625), (121.96629333496094, 2857.89013671875), (122.06047058105469, 92714.671875), (123.04430389404297, 90077.7421875), (124.04808807373047, 5029.6826171875), (134.02435302734375, 4023.629638671875), (136.07585144042969, 4995.83740234375), (136.95211791992188, 2900.347900390625), (137.04241943359375, 3674.652587890625), (138.05508422851562, 66700.0703125), (141.05479431152344, 6110.8623046875), (147.04396057128906, 41773.8359375), (148.03855895996094, 4500.7802734375), (148.04852294921875, 8692.4892578125), (148.97628784179688, 5169.53515625), (149.00473022460938, 2394.28173828125), (151.02668762207031, 171053.203125), (152.02976989746094, 6196.49169921875), (152.95372009277344, 2920.442626953125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HHPDVQLBYQFYFA-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0181499806314,"HHPDVQLBYQFYFA-UHFFFAOYSA-N",41430,"CHEBI:16871","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16871",null,"C8H7NO3","HMDB03454","http://www.hmdb.ca/metabolites/HMDB03454",null,"InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3","HHPDVQLBYQFYFA-UHFFFAOYSA-N",null,"C00971","http://www.genome.jp/dbget-bin/www_bget?C00971",null,null,"CPD-375",165.042593084,"4-Pyridoxolactone","InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3","HHPDVQLBYQFYFA-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3","HHPDVQLBYQFYFA-UHFFFAOYSA-N",0,1,0,151228,"http://pubchem.ncbi.nlm.nih.gov/compound/151228","chebi///metacyc///hmdb","4-Pyridoxolactone///4-Pyridoxic acid lactone///.beta.-Pyracin///4753-19-9///CHEBI:16871///7-Hydroxy-6-methylfuro[3,4-c]pyridin-1(3H)-one///C00971///7-hydroxy-6-methyl-3H-furo[3,4-c]pyridin-1-one///7-hydroxy-6-methyl-3H-furo[3,4-d]pyridin-1-one///Furo(3,4-c)pyridin-1(3H)-one, 7-hydroxy-6-methyl-///Furo[3,4-c]pyridin-1(3H)-one, 7-hydroxy-6-methyl-///Furo[3,4-c]pyridin-1(3H)-one,7-hydroxy-6-methyl-///96760-51-9///beta-Pyracin///.beta.-Pyracine///4-pyridoxicacidlactone///AC1L45WU///SCHEMBL2932229///HMDB03454///HHPDVQLBYQFYFA-UHFFFAOYSA-N///ZINC895443///AKOS022504963///HE144588///HE420086///KB-296959///7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-one///7-Hydroxy-6-methylfuro[3,4-c]pyridin-1(3H)-one #///4-Pyridinecarboxylic acid, 3-hydroxy-5-(hydroxymethyl)-2-methyl-, .gamma.-lactone///4PL",null,41430,"CHEBI:16871","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16871",null,"C8H7NO3","HMDB03454","http://www.hmdb.ca/metabolites/HMDB03454",null,"InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3","HHPDVQLBYQFYFA-UHFFFAOYSA-N",null,"C00971","http://www.genome.jp/dbget-bin/www_bget?C00971",null,null,"CPD-375",165.042593084,"4-Pyridoxolactone","InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3","HHPDVQLBYQFYFA-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3","HHPDVQLBYQFYFA-UHFFFAOYSA-N",0,1,0,151228,"http://pubchem.ncbi.nlm.nih.gov/compound/151228","chebi///metacyc///hmdb","4-Pyridoxolactone///4-Pyridoxic acid lactone///.beta.-Pyracin///4753-19-9///CHEBI:16871///7-Hydroxy-6-methylfuro[3,4-c]pyridin-1(3H)-one///C00971///7-hydroxy-6-methyl-3H-furo[3,4-c]pyridin-1-one///7-hydroxy-6-methyl-3H-furo[3,4-d]pyridin-1-one///Furo(3,4-c)pyridin-1(3H)-one, 7-hydroxy-6-methyl-///Furo[3,4-c]pyridin-1(3H)-one, 7-hydroxy-6-methyl-///Furo[3,4-c]pyridin-1(3H)-one,7-hydroxy-6-methyl-///96760-51-9///beta-Pyracin///.beta.-Pyracine///4-pyridoxicacidlactone///AC1L45WU///SCHEMBL2932229///HMDB03454///HHPDVQLBYQFYFA-UHFFFAOYSA-N///ZINC895443///AKOS022504963///HE144588///HE420086///KB-296959///7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-one///7-Hydroxy-6-methylfuro[3,4-c]pyridin-1(3H)-one #///4-Pyridinecarboxylic acid, 3-hydroxy-5-(hydroxymethyl)-2-methyl-, .gamma.-lactone///4PL",null,127,"ND","GenotypeAN2",-53121672.529,14542469.1422,-3.65286472398,0.00814694369652,"166.0501@2.44",0.0495231205795,2.44]
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0.00054857990946]",0.0144787828961,"HHPDVQLBYQFYFA-UHFFFAOYSA-N",41430,"CHEBI:16871","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16871",null,"C8H7NO3","HMDB03454","http://www.hmdb.ca/metabolites/HMDB03454",null,"InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3","HHPDVQLBYQFYFA-UHFFFAOYSA-N",null,"C00971","http://www.genome.jp/dbget-bin/www_bget?C00971",null,null,"CPD-375",165.042593084,"4-Pyridoxolactone","InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3","HHPDVQLBYQFYFA-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3","HHPDVQLBYQFYFA-UHFFFAOYSA-N",0,1,0,151228,"http://pubchem.ncbi.nlm.nih.gov/compound/151228","chebi///metacyc///hmdb","4-Pyridoxolactone///4-Pyridoxic acid lactone///.beta.-Pyracin///4753-19-9///CHEBI:16871///7-Hydroxy-6-methylfuro[3,4-c]pyridin-1(3H)-one///C00971///7-hydroxy-6-methyl-3H-furo[3,4-c]pyridin-1-one///7-hydroxy-6-methyl-3H-furo[3,4-d]pyridin-1-one///Furo(3,4-c)pyridin-1(3H)-one, 7-hydroxy-6-methyl-///Furo[3,4-c]pyridin-1(3H)-one, 7-hydroxy-6-methyl-///Furo[3,4-c]pyridin-1(3H)-one,7-hydroxy-6-methyl-///96760-51-9///beta-Pyracin///.beta.-Pyracine///4-pyridoxicacidlactone///AC1L45WU///SCHEMBL2932229///HMDB03454///HHPDVQLBYQFYFA-UHFFFAOYSA-N///ZINC895443///AKOS022504963///HE144588///HE420086///KB-296959///7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-one///7-Hydroxy-6-methylfuro[3,4-c]pyridin-1(3H)-one #///4-Pyridinecarboxylic acid, 3-hydroxy-5-(hydroxymethyl)-2-methyl-, 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7-hydroxy-6-methyl-///Furo[3,4-c]pyridin-1(3H)-one, 7-hydroxy-6-methyl-///Furo[3,4-c]pyridin-1(3H)-one,7-hydroxy-6-methyl-///96760-51-9///beta-Pyracin///.beta.-Pyracine///4-pyridoxicacidlactone///AC1L45WU///SCHEMBL2932229///HMDB03454///HHPDVQLBYQFYFA-UHFFFAOYSA-N///ZINC895443///AKOS022504963///HE144588///HE420086///KB-296959///7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-one///7-Hydroxy-6-methylfuro[3,4-c]pyridin-1(3H)-one #///4-Pyridinecarboxylic acid, 3-hydroxy-5-(hydroxymethyl)-2-methyl-, .gamma.-lactone///4PL",null,127,"ND","GenotypeAN2",-53121672.529,14542469.1422,-3.65286472398,0.00814694369652,"166.0501@2.44",0.0495231205795,2.44]
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175823.390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LLLPDUXGHXIXIW-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00687587767545,"LLLPDUXGHXIXIW-UHFFFAOYSA-N",68636,"CHEBI:36575///CHEBI:18410","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36575///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18410","An amidobenzoic acid consisting of anthranilic acid carrying an N-formyl group.///An amidobenzoate consisting of anthranilate carrying an N-formyl group.","C8H7NO3","HMDB04089","http://www.hmdb.ca/metabolites/HMDB04089",null,"InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)","LLLPDUXGHXIXIW-UHFFFAOYSA-N",null,"C05653","http://www.genome.jp/dbget-bin/www_bget?C05653",null,null,"N-FORMYLANTHRANILATE",165.042593084,"2-(Formylamino)benzoic acid","InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)","LLLPDUXGHXIXIW-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)","LLLPDUXGHXIXIW-UHFFFAOYSA-N",0,1,0,101399,"http://pubchem.ncbi.nlm.nih.gov/compound/101399","chebi///metacyc///hmdb","2-(Formylamino)benzoic acid///2-formamidobenzoic acid///3342-77-6///Formylanthranilic acid///Formylanthranilate///N-Formylanthranilate///2-(Formylamino)-benzoic acid///CHEBI:36575///Benzoic acid, 2-(formylamino)-///LLLPDUXGHXIXIW-UHFFFAOYSA-N///2-carbonylaminobenzoic acid///2-(formylamino)benzoate///N-formylanthranilic acid///o-Formamidobenzoic acid///N-formyl-anthranilic acid///2-(Formylamino)-benzoate///AC1L2QR4///SCHEMBL501876///2-(Formylamino)benzoic acid #///ARONIS023301///CHEMBL1213015///CTK8E3430///HMDB04089///UNII-6670418F9K///ZINC396530///BBL023279///NSC509050///SBB080669///STL068906///AKOS000504260///MCULE-3344929418///NSC-509050///AK219841///OR042622///OR182055///TR-013988///6670418F9K///FT-0682683///ST45052807///C05653///Z-0836///I01-13118",null,68636,"CHEBI:36575///CHEBI:18410","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36575///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18410","An amidobenzoic acid consisting of anthranilic acid carrying an N-formyl group.///An amidobenzoate consisting of anthranilate carrying an N-formyl group.","C8H7NO3","HMDB04089","http://www.hmdb.ca/metabolites/HMDB04089",null,"InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)","LLLPDUXGHXIXIW-UHFFFAOYSA-N",null,"C05653","http://www.genome.jp/dbget-bin/www_bget?C05653",null,null,"N-FORMYLANTHRANILATE",165.042593084,"2-(Formylamino)benzoic acid","InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)","LLLPDUXGHXIXIW-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)","LLLPDUXGHXIXIW-UHFFFAOYSA-N",0,1,0,101399,"http://pubchem.ncbi.nlm.nih.gov/compound/101399","chebi///metacyc///hmdb","2-(Formylamino)benzoic acid///2-formamidobenzoic acid///3342-77-6///Formylanthranilic acid///Formylanthranilate///N-Formylanthranilate///2-(Formylamino)-benzoic acid///CHEBI:36575///Benzoic acid, 2-(formylamino)-///LLLPDUXGHXIXIW-UHFFFAOYSA-N///2-carbonylaminobenzoic acid///2-(formylamino)benzoate///N-formylanthranilic acid///o-Formamidobenzoic acid///N-formyl-anthranilic acid///2-(Formylamino)-benzoate///AC1L2QR4///SCHEMBL501876///2-(Formylamino)benzoic acid #///ARONIS023301///CHEMBL1213015///CTK8E3430///HMDB04089///UNII-6670418F9K///ZINC396530///BBL023279///NSC509050///SBB080669///STL068906///AKOS000504260///MCULE-3344929418///NSC-509050///AK219841///OR042622///OR182055///TR-013988///6670418F9K///FT-0682683///ST45052807///C05653///Z-0836///I01-13118",null,10302,"ND","GenotypeAN2",92960.782844,18298.8444411,5.08014498639,0.00143080316511,"166.0865@2.87",0.0143129209562,2.87]
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[166,6.1825836,5976394.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.965778350830078, 30694.654296875), (65.039680480957031, 4154.7646484375), (67.055122375488281, 3758.54443359375), (71.9527587890625, 28003.00390625), (83.930496215820312, 35767.140625), (84.938529968261719, 6382.03466796875), (84.960426330566406, 716388.25), (91.055221557617188, 3884.13134765625), (91.263725280761719, 3340.135498046875), (91.48199462890625, 4378.39501953125), (95.037132263183594, 25056.775390625), (95.049797058105469, 135416.90625), (101.02529907226562, 3678.77978515625), (101.94120788574219, 7560.1064453125), (102.94865417480469, 16317.486328125), (102.97083282470703, 105148.3515625), (107.03722381591797, 27132.15234375), (110.06050872802734, 160960.796875), (119.04959869384766, 19071.412109375), (119.95159912109375, 18750.85546875), (120.08126831054688, 6352.841796875), (120.98102569580078, 24770.47265625), (122.06031036376953, 53432.3515625), (123.04465484619141, 29525.23046875), (124.03927612304688, 4438.443359375), (125.96434783935547, 6226.69384765625), (125.98674774169922, 17621.986328125), (138.05520629882812, 31851.990234375), (141.05517578125, 5582.9990234375), (142.9671630859375, 76857.6015625), (143.96684265136719, 4539.89306640625), (143.99655151367188, 23886.123046875), (147.04426574707031, 20846.697265625), (148.04891967773438, 5016.884765625), (151.02655029296875, 94613.5859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_QEFRNWWLZKMPFJ-PHNJOPHVSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00494493455474,"QEFRNWWLZKMPFJ-PHNJOPHVSA-N",99193,"CHEBI:49035///CHEBI:58773","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49035///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58773","Zwitterionic form of L-methionine (R)-S-oxide.","C5H11NO3S",{"$nulls":3},"InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m1/s1","QEFRNWWLZKMPFJ-PHNJOPHVSA-N",{"$nulls":6},165.045964212,"(2R)-2-amino-4-[(R)-methylsulfinyl]butanoic acid","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m1/s1","QEFRNWWLZKMPFJ-PHNJOPHVSA-N",0,1,0,11829787,"http://pubchem.ncbi.nlm.nih.gov/compound/11829787","chebi","(2R)-2-amino-4-[(R)-methylsulfinyl]butanoic acid///D-methionine (R)-S-oxide///SCHEMBL4418369///CHEBI:49035///ZINC3861731///UNII-O74B4F6OYL component QEFRNWWLZKMPFJ-PHNJOPHVSA-N",null,99193,"CHEBI:49035///CHEBI:58773","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49035///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58773","Zwitterionic form of L-methionine (R)-S-oxide.","C5H11NO3S",{"$nulls":3},"InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m1/s1","QEFRNWWLZKMPFJ-PHNJOPHVSA-N",{"$nulls":6},165.045964212,"(2R)-2-amino-4-[(R)-methylsulfinyl]butanoic acid","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m1/s1","QEFRNWWLZKMPFJ-PHNJOPHVSA-N",0,1,0,11829787,"http://pubchem.ncbi.nlm.nih.gov/compound/11829787","chebi","(2R)-2-amino-4-[(R)-methylsulfinyl]butanoic acid///D-methionine (R)-S-oxide///SCHEMBL4418369///CHEBI:49035///ZINC3861731///UNII-O74B4F6OYL component QEFRNWWLZKMPFJ-PHNJOPHVSA-N",null,127,"ND","GenotypeAN2",-53121672.529,14542469.1422,-3.65286472398,0.00814694369652,"166.0501@2.44",0.0495231205795,2.44]
[166,6.5349022,7299138,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.399105072021484, 3097.469482421875), (54.102104187011719, 3238.327880859375), (56.965652465820312, 25884.248046875), (58.449703216552734, 3104.96435546875), (62.534473419189453, 3020.10986328125), (65.039459228515625, 3168.126953125), (67.054908752441406, 4056.89599609375), (71.952621459960938, 34605.9609375), (83.930412292480469, 31224.703125), (84.960418701171875, 873556.9375), (91.054962158203125, 6073.056640625), (91.482460021972656, 4071.82275390625), (95.037124633789062, 16074.7685546875), (95.049736022949219, 111515.4453125), (96.053115844726562, 3954.23828125), (97.543861389160156, 3666.866943359375), (97.747673034667969, 3653.415771484375), (100.82687377929688, 3602.700927734375), (101.94094848632812, 8394.9130859375), (102.02224731445312, 6401.04541015625), (102.94874572753906, 15660.853515625), (102.97079467773438, 126597.0), (102.98972320556641, 4369.8916015625), (107.03712463378906, 16062.71875), (110.06053161621094, 136676.4375), (119.04975128173828, 8149.79052734375), (119.95121765136719, 19515.595703125), (120.98116302490234, 33991.12109375), (122.06071472167969, 34791.84765625), (123.04460144042969, 33967.30078125), (125.98653411865234, 25633.384765625), (138.05525207519531, 35668.8984375), (142.96714782714844, 79477.6640625), (143.97572326660156, 5392.2041015625), (143.99668884277344, 17570.23046875), (147.0443115234375, 17380.931640625), (148.04696655273438, 4356.27197265625), (151.02659606933594, 76257.765625), (155.8720703125, 3830.456298828125), (160.91963195800781, 3602.34326171875), (165.50579833984375, 4181.5234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PCFXPXBZUKADGY-WHFBIAKZSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.22827283877E-3,"PCFXPXBZUKADGY-WHFBIAKZSA-N",177378,null,null,"No description","C6H9NO3",{"$nulls":3},"InChI=1S/C6H9NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,7H2,1H3,(H,9,10)/t4-,5-/m0/s1","PCFXPXBZUKADGY-WHFBIAKZSA-N",{"$nulls":6},143.058243148,"Untitled","InChI=1S/C6H9NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,7H2,1H3,(H,9,10)","PCFXPXBZUKADGY-UHFFFAOYSA-N","InChI=1S/C6H9NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,7H2,1H3,(H,9,10)/t4-,5-/m0/s1","PCFXPXBZUKADGY-WHFBIAKZSA-N",0,0,0,{"$nulls":5},177378,null,null,"No description","C6H9NO3",{"$nulls":3},"InChI=1S/C6H9NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,7H2,1H3,(H,9,10)/t4-,5-/m0/s1","PCFXPXBZUKADGY-WHFBIAKZSA-N",{"$nulls":6},143.058243148,"Untitled","InChI=1S/C6H9NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,7H2,1H3,(H,9,10)","PCFXPXBZUKADGY-UHFFFAOYSA-N","InChI=1S/C6H9NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,7H2,1H3,(H,9,10)/t4-,5-/m0/s1","PCFXPXBZUKADGY-WHFBIAKZSA-N",0,0,0,{"$nulls":5},10302,"ND","GenotypeAN2",92960.782844,18298.8444411,5.08014498639,0.00143080316511,"166.0865@2.87",0.0143129209562,2.87]
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1331725.5), (85.82818603515625, 9564.595703125), (95.037139892578125, 86938.5078125), (95.049789428710938, 628038.5), (101.94075012207031, 13744.169921875), (102.97080230712891, 167307.828125), (102.98942565917969, 9488.001953125), (106.02967834472656, 17318.5078125), (107.03694915771484, 103676.40625), (110.06053161621094, 769911.1875), (111.0640869140625, 15116.5048828125), (111.50503540039062, 10501.4677734375), (119.04948425292969, 13907.0205078125), (119.95149230957031, 10241.4970703125), (121.05194854736328, 11939.9755859375), (122.06046295166016, 228655.421875), (123.04444122314453, 177638.515625), (125.98672485351562, 44173.1484375), (135.03205871582031, 11216.279296875), (138.05519104003906, 214861.65625), (141.05548095703125, 13409.404296875), (142.96720886230469, 112469.8515625), (147.04449462890625, 20099.28515625), (151.02653503417969, 438099.15625), (165.04238891601562, 23174.021484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LLLPDUXGHXIXIW-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.102765820083,"LLLPDUXGHXIXIW-UHFFFAOYSA-N",68636,"CHEBI:36575///CHEBI:18410","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36575///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18410","An amidobenzoic acid consisting of anthranilic acid carrying an N-formyl group.///An amidobenzoate consisting of anthranilate carrying an N-formyl group.","C8H7NO3","HMDB04089","http://www.hmdb.ca/metabolites/HMDB04089",null,"InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)","LLLPDUXGHXIXIW-UHFFFAOYSA-N",null,"C05653","http://www.genome.jp/dbget-bin/www_bget?C05653",null,null,"N-FORMYLANTHRANILATE",165.042593084,"2-(Formylamino)benzoic acid","InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)","LLLPDUXGHXIXIW-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)","LLLPDUXGHXIXIW-UHFFFAOYSA-N",0,1,0,101399,"http://pubchem.ncbi.nlm.nih.gov/compound/101399","chebi///metacyc///hmdb","2-(Formylamino)benzoic acid///2-formamidobenzoic acid///3342-77-6///Formylanthranilic acid///Formylanthranilate///N-Formylanthranilate///2-(Formylamino)-benzoic acid///CHEBI:36575///Benzoic acid, 2-(formylamino)-///LLLPDUXGHXIXIW-UHFFFAOYSA-N///2-carbonylaminobenzoic acid///2-(formylamino)benzoate///N-formylanthranilic acid///o-Formamidobenzoic acid///N-formyl-anthranilic acid///2-(Formylamino)-benzoate///AC1L2QR4///SCHEMBL501876///2-(Formylamino)benzoic acid #///ARONIS023301///CHEMBL1213015///CTK8E3430///HMDB04089///UNII-6670418F9K///ZINC396530///BBL023279///NSC509050///SBB080669///STL068906///AKOS000504260///MCULE-3344929418///NSC-509050///AK219841///OR042622///OR182055///TR-013988///6670418F9K///FT-0682683///ST45052807///C05653///Z-0836///I01-13118",null,68636,"CHEBI:36575///CHEBI:18410","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36575///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18410","An amidobenzoic acid consisting of anthranilic acid carrying an N-formyl group.///An amidobenzoate consisting of anthranilate carrying an N-formyl group.","C8H7NO3","HMDB04089","http://www.hmdb.ca/metabolites/HMDB04089",null,"InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)","LLLPDUXGHXIXIW-UHFFFAOYSA-N",null,"C05653","http://www.genome.jp/dbget-bin/www_bget?C05653",null,null,"N-FORMYLANTHRANILATE",165.042593084,"2-(Formylamino)benzoic acid","InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)","LLLPDUXGHXIXIW-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)","LLLPDUXGHXIXIW-UHFFFAOYSA-N",0,1,0,101399,"http://pubchem.ncbi.nlm.nih.gov/compound/101399","chebi///metacyc///hmdb","2-(Formylamino)benzoic acid///2-formamidobenzoic acid///3342-77-6///Formylanthranilic acid///Formylanthranilate///N-Formylanthranilate///2-(Formylamino)-benzoic acid///CHEBI:36575///Benzoic acid, 2-(formylamino)-///LLLPDUXGHXIXIW-UHFFFAOYSA-N///2-carbonylaminobenzoic acid///2-(formylamino)benzoate///N-formylanthranilic acid///o-Formamidobenzoic acid///N-formyl-anthranilic acid///2-(Formylamino)-benzoate///AC1L2QR4///SCHEMBL501876///2-(Formylamino)benzoic acid #///ARONIS023301///CHEMBL1213015///CTK8E3430///HMDB04089///UNII-6670418F9K///ZINC396530///BBL023279///NSC509050///SBB080669///STL068906///AKOS000504260///MCULE-3344929418///NSC-509050///AK219841///OR042622///OR182055///TR-013988///6670418F9K///FT-0682683///ST45052807///C05653///Z-0836///I01-13118",null,10302,"ND","GenotypeAN2",92960.782844,18298.8444411,5.08014498639,0.00143080316511,"166.0865@2.87",0.0143129209562,2.87]
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(71.952583312988281, 33446.73046875), (74.163345336914062, 3974.04638671875), (83.930473327636719, 34640.76953125), (84.960418701171875, 946365.3125), (85.94580078125, 4990.52392578125), (91.054824829101562, 26411.44921875), (95.037315368652344, 29211.78125), (95.049781799316406, 245762.0625), (96.053123474121094, 8707.73046875), (101.02581787109375, 5353.40625), (101.94132995605469, 5866.8662109375), (102.94861602783203, 8342.8623046875), (102.96396636962891, 5586.96337890625), (102.9708251953125, 147449.21875), (104.00199127197266, 5846.72216796875), (106.02930450439453, 7387.23583984375), (107.03699493408203, 39870.37890625), (110.06053161621094, 245666.21875), (111.06373596191406, 4752.513671875), (113.00813293457031, 4195.55615234375), (119.04959106445312, 36355.55078125), (119.95103454589844, 5600.63623046875), (120.04459381103516, 27011.4375), (120.052734375, 4930.50732421875), (120.08141326904297, 7783.99365234375), (120.98117828369141, 30999.21484375), (122.01276397705078, 35034.4140625), (122.06050872802734, 104153.890625), (122.51424407958984, 5554.14404296875), (123.0443115234375, 95726.2265625), (125.98664093017578, 8492.236328125), (131.01789855957031, 436099.09375), (131.51957702636719, 47316.12109375), (132.02008056640625, 5643.17431640625), (133.01603698730469, 4882.8505859375), (138.05514526367188, 64386.73046875), (140.02316284179688, 118740.46875), (140.52525329589844, 9194.2958984375), (141.05465698242188, 8068.8525390625), (142.52580261230469, 20281.62109375), (142.96705627441406, 56965.453125), (143.99703979492188, 18482.83984375), (147.04379272460938, 53202.29296875), (148.04815673828125, 8879.5927734375), (151.02656555175781, 162255.734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LLLPDUXGHXIXIW-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00695563905339,"LLLPDUXGHXIXIW-UHFFFAOYSA-N",68636,"CHEBI:36575///CHEBI:18410","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36575///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18410","An amidobenzoic acid consisting of anthranilic acid carrying an N-formyl group.///An amidobenzoate consisting of anthranilate carrying an N-formyl group.","C8H7NO3","HMDB04089","http://www.hmdb.ca/metabolites/HMDB04089",null,"InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)","LLLPDUXGHXIXIW-UHFFFAOYSA-N",null,"C05653","http://www.genome.jp/dbget-bin/www_bget?C05653",null,null,"N-FORMYLANTHRANILATE",165.042593084,"2-(Formylamino)benzoic acid","InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)","LLLPDUXGHXIXIW-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)","LLLPDUXGHXIXIW-UHFFFAOYSA-N",0,1,0,101399,"http://pubchem.ncbi.nlm.nih.gov/compound/101399","chebi///metacyc///hmdb","2-(Formylamino)benzoic acid///2-formamidobenzoic acid///3342-77-6///Formylanthranilic acid///Formylanthranilate///N-Formylanthranilate///2-(Formylamino)-benzoic acid///CHEBI:36575///Benzoic acid, 2-(formylamino)-///LLLPDUXGHXIXIW-UHFFFAOYSA-N///2-carbonylaminobenzoic acid///2-(formylamino)benzoate///N-formylanthranilic acid///o-Formamidobenzoic acid///N-formyl-anthranilic acid///2-(Formylamino)-benzoate///AC1L2QR4///SCHEMBL501876///2-(Formylamino)benzoic acid #///ARONIS023301///CHEMBL1213015///CTK8E3430///HMDB04089///UNII-6670418F9K///ZINC396530///BBL023279///NSC509050///SBB080669///STL068906///AKOS000504260///MCULE-3344929418///NSC-509050///AK219841///OR042622///OR182055///TR-013988///6670418F9K///FT-0682683///ST45052807///C05653///Z-0836///I01-13118",null,68636,"CHEBI:36575///CHEBI:18410","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36575///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18410","An amidobenzoic acid consisting of anthranilic acid carrying an N-formyl group.///An amidobenzoate consisting of anthranilate carrying an N-formyl group.","C8H7NO3","HMDB04089","http://www.hmdb.ca/metabolites/HMDB04089",null,"InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)","LLLPDUXGHXIXIW-UHFFFAOYSA-N",null,"C05653","http://www.genome.jp/dbget-bin/www_bget?C05653",null,null,"N-FORMYLANTHRANILATE",165.042593084,"2-(Formylamino)benzoic acid","InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)","LLLPDUXGHXIXIW-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)","LLLPDUXGHXIXIW-UHFFFAOYSA-N",0,1,0,101399,"http://pubchem.ncbi.nlm.nih.gov/compound/101399","chebi///metacyc///hmdb","2-(Formylamino)benzoic acid///2-formamidobenzoic acid///3342-77-6///Formylanthranilic acid///Formylanthranilate///N-Formylanthranilate///2-(Formylamino)-benzoic acid///CHEBI:36575///Benzoic acid, 2-(formylamino)-///LLLPDUXGHXIXIW-UHFFFAOYSA-N///2-carbonylaminobenzoic acid///2-(formylamino)benzoate///N-formylanthranilic acid///o-Formamidobenzoic acid///N-formyl-anthranilic acid///2-(Formylamino)-benzoate///AC1L2QR4///SCHEMBL501876///2-(Formylamino)benzoic acid #///ARONIS023301///CHEMBL1213015///CTK8E3430///HMDB04089///UNII-6670418F9K///ZINC396530///BBL023279///NSC509050///SBB080669///STL068906///AKOS000504260///MCULE-3344929418///NSC-509050///AK219841///OR042622///OR182055///TR-013988///6670418F9K///FT-0682683///ST45052807///C05653///Z-0836///I01-13118",null,127,"ND","GenotypeAN2",-53121672.529,14542469.1422,-3.65286472398,0.00814694369652,"166.0501@2.44",0.0495231205795,2.44]
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0.00054857990946]",0.00686521156155,"HHPDVQLBYQFYFA-UHFFFAOYSA-N",41430,"CHEBI:16871","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16871",null,"C8H7NO3","HMDB03454","http://www.hmdb.ca/metabolites/HMDB03454",null,"InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3","HHPDVQLBYQFYFA-UHFFFAOYSA-N",null,"C00971","http://www.genome.jp/dbget-bin/www_bget?C00971",null,null,"CPD-375",165.042593084,"4-Pyridoxolactone","InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3","HHPDVQLBYQFYFA-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3","HHPDVQLBYQFYFA-UHFFFAOYSA-N",0,1,0,151228,"http://pubchem.ncbi.nlm.nih.gov/compound/151228","chebi///metacyc///hmdb","4-Pyridoxolactone///4-Pyridoxic acid lactone///.beta.-Pyracin///4753-19-9///CHEBI:16871///7-Hydroxy-6-methylfuro[3,4-c]pyridin-1(3H)-one///C00971///7-hydroxy-6-methyl-3H-furo[3,4-c]pyridin-1-one///7-hydroxy-6-methyl-3H-furo[3,4-d]pyridin-1-one///Furo(3,4-c)pyridin-1(3H)-one, 7-hydroxy-6-methyl-///Furo[3,4-c]pyridin-1(3H)-one, 7-hydroxy-6-methyl-///Furo[3,4-c]pyridin-1(3H)-one,7-hydroxy-6-methyl-///96760-51-9///beta-Pyracin///.beta.-Pyracine///4-pyridoxicacidlactone///AC1L45WU///SCHEMBL2932229///HMDB03454///HHPDVQLBYQFYFA-UHFFFAOYSA-N///ZINC895443///AKOS022504963///HE144588///HE420086///KB-296959///7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-one///7-Hydroxy-6-methylfuro[3,4-c]pyridin-1(3H)-one #///4-Pyridinecarboxylic acid, 3-hydroxy-5-(hydroxymethyl)-2-methyl-, .gamma.-lactone///4PL",null,41430,"CHEBI:16871","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16871",null,"C8H7NO3","HMDB03454","http://www.hmdb.ca/metabolites/HMDB03454",null,"InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3","HHPDVQLBYQFYFA-UHFFFAOYSA-N",null,"C00971","http://www.genome.jp/dbget-bin/www_bget?C00971",null,null,"CPD-375",165.042593084,"4-Pyridoxolactone","InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3","HHPDVQLBYQFYFA-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3","HHPDVQLBYQFYFA-UHFFFAOYSA-N",0,1,0,151228,"http://pubchem.ncbi.nlm.nih.gov/compound/151228","chebi///metacyc///hmdb","4-Pyridoxolactone///4-Pyridoxic acid lactone///.beta.-Pyracin///4753-19-9///CHEBI:16871///7-Hydroxy-6-methylfuro[3,4-c]pyridin-1(3H)-one///C00971///7-hydroxy-6-methyl-3H-furo[3,4-c]pyridin-1-one///7-hydroxy-6-methyl-3H-furo[3,4-d]pyridin-1-one///Furo(3,4-c)pyridin-1(3H)-one, 7-hydroxy-6-methyl-///Furo[3,4-c]pyridin-1(3H)-one, 7-hydroxy-6-methyl-///Furo[3,4-c]pyridin-1(3H)-one,7-hydroxy-6-methyl-///96760-51-9///beta-Pyracin///.beta.-Pyracine///4-pyridoxicacidlactone///AC1L45WU///SCHEMBL2932229///HMDB03454///HHPDVQLBYQFYFA-UHFFFAOYSA-N///ZINC895443///AKOS022504963///HE144588///HE420086///KB-296959///7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-one///7-Hydroxy-6-methylfuro[3,4-c]pyridin-1(3H)-one #///4-Pyridinecarboxylic acid, 3-hydroxy-5-(hydroxymethyl)-2-methyl-, .gamma.-lactone///4PL",null,127,"ND","GenotypeAN2",-53121672.529,14542469.1422,-3.65286472398,0.00814694369652,"166.0501@2.44",0.0495231205795,2.44]
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[166,3.0725223,5807505.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.748569488525391, 5446.39794921875), (56.306972503662109, 5526.36474609375), (56.965625762939453, 22955.94921875), (60.286300659179688, 4864.63818359375), (63.383831024169922, 4676.56396484375), (63.859455108642578, 5322.72900390625), (65.039314270019531, 8187.88330078125), (67.055076599121094, 5875.05859375), (81.070716857910156, 42577.5703125), (83.930595397949219, 5217.681640625), (84.960403442382812, 1110988.5), (91.055030822753906, 45794.95703125), (93.070442199707031, 6825.15771484375), (95.049781799316406, 121369.96875), (95.086029052734375, 8959.6572265625), (102.02227020263672, 7861.037109375), (102.9708251953125, 169039.40625), (104.38179779052734, 6194.529296875), (110.06040191650391, 104919.6171875), (111.99467468261719, 7382.43603515625), (115.96583557128906, 5822.30810546875), (119.049560546875, 161744.609375), (120.0528564453125, 33754.3203125), (120.08129119873047, 60941.046875), (120.98147583007812, 42209.78125), (121.10143280029297, 9312.3076171875), (122.06044006347656, 76709.375), (123.03590393066406, 7645.15087890625), (123.0443115234375, 109491.7421875), (123.11725616455078, 69219.25), (125.96436309814453, 8386.794921875), (125.98649597167969, 27402.275390625), (138.0550537109375, 51213.31640625), (141.054931640625, 11081.9658203125), (142.96720886230469, 86835.5390625), (143.99732971191406, 42232.61328125), (147.04425048828125, 733928.25), (148.03662109375, 10743.4619140625), (148.04769897460938, 241848.5), (148.0750732421875, 12577.3349609375), (149.04985046386719, 8008.13671875), (151.02651977539062, 46976.7578125), (165.05471801757812, 13560.4228515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CSZTZFUEOCFFJH-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0225652861838,"CSZTZFUEOCFFJH-UHFFFAOYSA-N",18236,{"$nulls":3},"C5H11NO3S","HMDB37057","http://www.hmdb.ca/metabolites/HMDB37057",null,"InChI=1S/C5H11NO3S/c1-2-10(9)3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","CSZTZFUEOCFFJH-UHFFFAOYSA-N",{"$nulls":6},165.045964212,"Alanine, 3-(ethylsulfinyl)-","InChI=1S/C5H11NO3S/c1-2-10(9)3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","CSZTZFUEOCFFJH-UHFFFAOYSA-N","InChI=1S/C5H11NO3S/c1-2-10(9)3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","CSZTZFUEOCFFJH-UHFFFAOYSA-N",0,1,0,487523,"http://pubchem.ncbi.nlm.nih.gov/compound/487523","hmdb","Alanine, 3-(ethylsulfinyl)-///AC1LAGAG///SCHEMBL12086544///CTK8H2995///2-amino-3-ethylsulfinylpropanoic acid///AKOS014777944///2-amino-3-ethylsulfinyl-propanoic acid///2-amino-3-(ethanesulfinyl)propanoic acid",null,18236,{"$nulls":3},"C5H11NO3S","HMDB37057","http://www.hmdb.ca/metabolites/HMDB37057",null,"InChI=1S/C5H11NO3S/c1-2-10(9)3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","CSZTZFUEOCFFJH-UHFFFAOYSA-N",{"$nulls":6},165.045964212,"Alanine, 3-(ethylsulfinyl)-","InChI=1S/C5H11NO3S/c1-2-10(9)3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","CSZTZFUEOCFFJH-UHFFFAOYSA-N","InChI=1S/C5H11NO3S/c1-2-10(9)3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","CSZTZFUEOCFFJH-UHFFFAOYSA-N",0,1,0,487523,"http://pubchem.ncbi.nlm.nih.gov/compound/487523","hmdb","Alanine, 3-(ethylsulfinyl)-///AC1LAGAG///SCHEMBL12086544///CTK8H2995///2-amino-3-ethylsulfinylpropanoic acid///AKOS014777944///2-amino-3-ethylsulfinyl-propanoic acid///2-amino-3-(ethanesulfinyl)propanoic acid",null,10302,"ND","GenotypeAN2",92960.782844,18298.8444411,5.08014498639,0.00143080316511,"166.0865@2.87",0.0143129209562,2.87]
[166,3.2528052,114119880,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(61.202346801757812, 69074.015625), (71.170516967773438, 54355.08203125), (75.28936767578125, 55886.296875), (75.647232055664062, 57455.43359375), (84.960372924804688, 1043919.1875), (92.713478088378906, 64403.1640625), (93.885696411132812, 64823.77734375), (95.043998718261719, 123048.796875), (95.049774169921875, 3058918.0), (102.9708251953125, 143022.140625), (107.03631591796875, 70049.2421875), (110.06047058105469, 1164137.75), (118.29795837402344, 78747.8046875), (120.08119201660156, 947752.8125), (122.06049346923828, 2915468.75), (123.04441833496094, 3646951.5), (123.06338500976562, 130062.1484375), (124.04779052734375, 109028.1640625), (134.02386474609375, 60295.3203125), (134.68006896972656, 64926.66015625), (138.0550537109375, 629599.25), (141.05514526367188, 591828.0625), (144.41038513183594, 74222.8671875), (147.04421997070312, 149759.40625), (148.04789733886719, 71064.6796875), (151.02679443359375, 805241.25), (165.04251098632812, 60554.99609375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LLLPDUXGHXIXIW-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.218619784729,"LLLPDUXGHXIXIW-UHFFFAOYSA-N",68636,"CHEBI:36575///CHEBI:18410","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36575///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18410","An amidobenzoic acid consisting of anthranilic acid carrying an N-formyl group.///An amidobenzoate consisting of anthranilate carrying an N-formyl group.","C8H7NO3","HMDB04089","http://www.hmdb.ca/metabolites/HMDB04089",null,"InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)","LLLPDUXGHXIXIW-UHFFFAOYSA-N",null,"C05653","http://www.genome.jp/dbget-bin/www_bget?C05653",null,null,"N-FORMYLANTHRANILATE",165.042593084,"2-(Formylamino)benzoic acid","InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)","LLLPDUXGHXIXIW-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)","LLLPDUXGHXIXIW-UHFFFAOYSA-N",0,1,0,101399,"http://pubchem.ncbi.nlm.nih.gov/compound/101399","chebi///metacyc///hmdb","2-(Formylamino)benzoic acid///2-formamidobenzoic acid///3342-77-6///Formylanthranilic acid///Formylanthranilate///N-Formylanthranilate///2-(Formylamino)-benzoic acid///CHEBI:36575///Benzoic acid, 2-(formylamino)-///LLLPDUXGHXIXIW-UHFFFAOYSA-N///2-carbonylaminobenzoic acid///2-(formylamino)benzoate///N-formylanthranilic acid///o-Formamidobenzoic acid///N-formyl-anthranilic acid///2-(Formylamino)-benzoate///AC1L2QR4///SCHEMBL501876///2-(Formylamino)benzoic acid #///ARONIS023301///CHEMBL1213015///CTK8E3430///HMDB04089///UNII-6670418F9K///ZINC396530///BBL023279///NSC509050///SBB080669///STL068906///AKOS000504260///MCULE-3344929418///NSC-509050///AK219841///OR042622///OR182055///TR-013988///6670418F9K///FT-0682683///ST45052807///C05653///Z-0836///I01-13118",null,68636,"CHEBI:36575///CHEBI:18410","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36575///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18410","An amidobenzoic acid consisting of anthranilic acid carrying an N-formyl group.///An amidobenzoate consisting of anthranilate carrying an N-formyl group.","C8H7NO3","HMDB04089","http://www.hmdb.ca/metabolites/HMDB04089",null,"InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)","LLLPDUXGHXIXIW-UHFFFAOYSA-N",null,"C05653","http://www.genome.jp/dbget-bin/www_bget?C05653",null,null,"N-FORMYLANTHRANILATE",165.042593084,"2-(Formylamino)benzoic acid","InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)","LLLPDUXGHXIXIW-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)","LLLPDUXGHXIXIW-UHFFFAOYSA-N",0,1,0,101399,"http://pubchem.ncbi.nlm.nih.gov/compound/101399","chebi///metacyc///hmdb","2-(Formylamino)benzoic acid///2-formamidobenzoic acid///3342-77-6///Formylanthranilic acid///Formylanthranilate///N-Formylanthranilate///2-(Formylamino)-benzoic acid///CHEBI:36575///Benzoic acid, 2-(formylamino)-///LLLPDUXGHXIXIW-UHFFFAOYSA-N///2-carbonylaminobenzoic acid///2-(formylamino)benzoate///N-formylanthranilic acid///o-Formamidobenzoic acid///N-formyl-anthranilic acid///2-(Formylamino)-benzoate///AC1L2QR4///SCHEMBL501876///2-(Formylamino)benzoic acid #///ARONIS023301///CHEMBL1213015///CTK8E3430///HMDB04089///UNII-6670418F9K///ZINC396530///BBL023279///NSC509050///SBB080669///STL068906///AKOS000504260///MCULE-3344929418///NSC-509050///AK219841///OR042622///OR182055///TR-013988///6670418F9K///FT-0682683///ST45052807///C05653///Z-0836///I01-13118",null,127,"ND","GenotypeAN2",-53121672.529,14542469.1422,-3.65286472398,0.00814694369652,"166.0501@2.44",0.0495231205795,2.44]
[166,4.651879,5528085.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.395561218261719, 3822.1474609375), (50.563434600830078, 3903.066650390625), (51.296958923339844, 4071.65869140625), (71.9527587890625, 7940.14990234375), (72.636077880859375, 4433.38525390625), (79.054916381835938, 9897.529296875), (81.93829345703125, 4009.790771484375), (83.93060302734375, 10232.373046875), (84.960464477539062, 962010.0625), (91.0548095703125, 7643.625), (91.481529235839844, 4152.24609375), (95.049781799316406, 102856.59375), (102.02248382568359, 10262.767578125), (102.94852447509766, 5148.2685546875), (102.97085571289062, 138147.15625), (102.98954772949219, 6131.7509765625), (107.04909515380859, 8099.455078125), (110.06056213378906, 101177.1484375), (112.53351593017578, 5583.80322265625), (119.04955291748047, 55567.59375), (120.03433227539062, 4758.28955078125), (120.08107757568359, 37840.92578125), (120.98115539550781, 43474.1484375), (122.06044769287109, 54504.40234375), (123.04459381103516, 66134.0703125), (125.96498107910156, 7394.30419921875), (125.98639678955078, 37330.09765625), (138.05517578125, 49904.8125), (141.05477905273438, 10131.3701171875), (142.96717834472656, 116858.2265625), (143.99696350097656, 42665.1875), (147.04429626464844, 236709.921875), (148.04789733886719, 56755.62109375), (151.02690124511719, 53022.453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SXFSQZDSUWACKX-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.85119282737e-05,"d":"3.85E-05"},"SXFSQZDSUWACKX-UHFFFAOYSA-N",117219,"CHEBI:16723///CHEBI:33574","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16723///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33574","A 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase.///The 2-oxo monocarboxylic acid anion derived from 4-methylthio-2-oxobutanoic acid. The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase.","C5H8O3S","HMDB01553","http://www.hmdb.ca/metabolites/HMDB01553",null,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",null,"C01180","http://www.genome.jp/dbget-bin/www_bget?C01180","LMFA01060170","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060170","CPD-479",148.019415116,"4-Methylthio-2-oxobutanoic acid","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",0,1,0,473,"http://pubchem.ncbi.nlm.nih.gov/compound/473","chebi///lipidmaps///metacyc///hmdb","4-Methylthio-2-oxobutanoic acid///4-methylthio-2-oxobutanoate///2-keto-4-methylthiobutyric acid///Methylthiobutyric acid///2-oxo-4-methylthiobutanoate///KMTB///ketomethiobutyric acid///2-oxo-4-methylthiobutanoic acid///583-92-6///alpha-Oxo-gamma-methylthiobutyric acid///4-(Methylsulfanyl)-2-oxobutanoic acid///Butanoic acid, 4-(methylthio)-2-oxo-///4-methylthio-2-ketobutanoate///2-oxo-4-methylthio-butanoic acid///2-oxomethionine///alpha-Oxomethionine///alpha-Ketomethionine///KMT///2-Ketothiomethylbutyric acid///gamma-Methiol-keto-butyric acid///S-Methyl-alpha-ketobutyric acid///2-Oxo-4-thiomethylbutyric acid///4-Methylthio-2-ketobutyric acid///2-Keto-4-methylthiobutanoic acid///4-(Methylthio)-2-oxobutanoic acid///AC1Q5RHU///AC1L19BD///alpha-Keto-methiolbutyric acid///SCHEMBL126896///CHEBI:33574///CTK5A8242///HMDB01553///4-Methylthio-2-ketobutanoic acid///SXFSQZDSUWACKX-UHFFFAOYSA-N///2-oxo-4-(methylthio)butyric acid///4-(Methylthio)-2-oxobutyric acid///BDBM154571///4-Methylmercapto-2-oxobutyric acid///4-methylsulfanyl-2-oxo-butanoicacid///4-methylsulfanyl-2-oxobutanoic acid///ZINC1532883///4-(methylthio)-2-oxo-butanoic acid///AR-1I1082///Butanoic acid, 4-methylthio-2-oxo-///LMFA01060170///UNII-286060413U///4-methylsulfanyl-2-oxo-butanoic acid///AKOS006222790///Butanoic acid,4-(methylthio)-2-oxo-///Butyric acid, 4-(methylthio)-2-oxo-",null,117219,"CHEBI:16723///CHEBI:33574","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16723///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33574","A 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase.///The 2-oxo monocarboxylic acid anion derived from 4-methylthio-2-oxobutanoic acid. The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase.","C5H8O3S","HMDB01553","http://www.hmdb.ca/metabolites/HMDB01553",null,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",null,"C01180","http://www.genome.jp/dbget-bin/www_bget?C01180","LMFA01060170","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060170","CPD-479",148.019415116,"4-Methylthio-2-oxobutanoic acid","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",0,1,0,473,"http://pubchem.ncbi.nlm.nih.gov/compound/473","chebi///lipidmaps///metacyc///hmdb","4-Methylthio-2-oxobutanoic acid///4-methylthio-2-oxobutanoate///2-keto-4-methylthiobutyric acid///Methylthiobutyric acid///2-oxo-4-methylthiobutanoate///KMTB///ketomethiobutyric acid///2-oxo-4-methylthiobutanoic acid///583-92-6///alpha-Oxo-gamma-methylthiobutyric acid///4-(Methylsulfanyl)-2-oxobutanoic acid///Butanoic acid, 4-(methylthio)-2-oxo-///4-methylthio-2-ketobutanoate///2-oxo-4-methylthio-butanoic acid///2-oxomethionine///alpha-Oxomethionine///alpha-Ketomethionine///KMT///2-Ketothiomethylbutyric acid///gamma-Methiol-keto-butyric acid///S-Methyl-alpha-ketobutyric acid///2-Oxo-4-thiomethylbutyric acid///4-Methylthio-2-ketobutyric acid///2-Keto-4-methylthiobutanoic acid///4-(Methylthio)-2-oxobutanoic acid///AC1Q5RHU///AC1L19BD///alpha-Keto-methiolbutyric acid///SCHEMBL126896///CHEBI:33574///CTK5A8242///HMDB01553///4-Methylthio-2-ketobutanoic acid///SXFSQZDSUWACKX-UHFFFAOYSA-N///2-oxo-4-(methylthio)butyric acid///4-(Methylthio)-2-oxobutyric acid///BDBM154571///4-Methylmercapto-2-oxobutyric acid///4-methylsulfanyl-2-oxo-butanoicacid///4-methylsulfanyl-2-oxobutanoic acid///ZINC1532883///4-(methylthio)-2-oxo-butanoic acid///AR-1I1082///Butanoic acid, 4-methylthio-2-oxo-///LMFA01060170///UNII-286060413U///4-methylsulfanyl-2-oxo-butanoic acid///AKOS006222790///Butanoic acid,4-(methylthio)-2-oxo-///Butyric acid, 4-(methylthio)-2-oxo-",null,10302,"ND","GenotypeAN2",92960.782844,18298.8444411,5.08014498639,0.00143080316511,"166.0865@2.87",0.0143129209562,2.87]
[166,5.5695779,6182788,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.341648101806641, 3593.733642578125), (52.644599914550781, 3625.22265625), (53.248130798339844, 3777.392333984375), (56.965751647949219, 7647.20751953125), (58.164039611816406, 3823.328369140625), (59.336185455322266, 3522.444091796875), (64.617355346679688, 4239.7060546875), (70.486083984375, 4561.16748046875), (71.952949523925781, 6087.1494140625), (76.647911071777344, 3639.37353515625), (83.93084716796875, 4460.2119140625), (84.960441589355469, 1055472.125), (91.054885864257812, 9034.4921875), (95.049842834472656, 50577.22265625), (102.02230834960938, 7653.44091796875), (102.94886779785156, 4814.41796875), (102.97075653076172, 159396.40625), (102.98979949951172, 7160.755859375), (110.06063079833984, 57743.34765625), (111.99493408203125, 5647.55078125), (119.04936218261719, 51574.66796875), (119.95130920410156, 4165.00537109375), (120.05284118652344, 9876.6640625), (120.08145904541016, 17897.30078125), (120.98133850097656, 46578.65625), (122.06028747558594, 37246.6875), (123.04482269287109, 36958.84765625), (123.05211639404297, 4100.07568359375), (125.96475982666016, 5099.71728515625), (125.98660278320312, 37890.03125), (138.05526733398438, 41198.390625), (142.96720886230469, 116271.796875), (143.99714660644531, 50597.22265625), (147.04434204101562, 226933.890625), (148.04763793945312, 86424.9609375), (151.02668762207031, 33212.25), (165.05509948730469, 6184.94384765625), (165.98301696777344, 8940.3359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VMQBFYRBJKDACN-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0011163916468,"VMQBFYRBJKDACN-UHFFFAOYSA-N",128943,"CHEBI:63559","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63559","A benzoxazine bearing hydroxy and oxo substituents at positions 2 and 3 respectively.","C8H7NO3","HMDB38318","http://www.hmdb.ca/metabolites/HMDB38318",null,"InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10)","VMQBFYRBJKDACN-UHFFFAOYSA-N",null,"C15769","http://www.genome.jp/dbget-bin/www_bget?C15769",null,null,"CPD-6364",165.042593084,"HBOA","InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10)","VMQBFYRBJKDACN-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10)","VMQBFYRBJKDACN-UHFFFAOYSA-N",0,1,0,322636,"http://pubchem.ncbi.nlm.nih.gov/compound/322636","chebi///metacyc///hmdb","HBOA///2-hydroxy-4H-[1,4]benzoxazin-3-one///2-hydroxy-2H-1,4-benzoxazin-3(4H)-one///23520-34-5///CHEBI:63559///2-Hydroxy-1,4-benzoxazin-3-one///ST51036190///2-HYDROXY-2H-1,4-BENZOXAZIN-3-ONE///NSC280714///BLEPHARIGENIN///AC1L86VF///SCHEMBL912962///CHEMBL457386///CTK4F1688///2-hydroxy-4H-1,4-benzoxazin-3-one///AKOS024287938///MCULE-6972725895///NSC-280714///HE282203///HE327389///HE331164///TX-016429///2H-1,4-Benzoxazin-3(4H)-one,2-hydroxy-///C15769///(R)-2-Hydroxy-2H-1,4-benzoxazin-3(4H)-one///2-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one///2-hydroxy-2H,4H-benzo[e]1,4-oxazaperhydroin-3-one///InChI=1/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10///27779-92-6",null,128943,"CHEBI:63559","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63559","A benzoxazine bearing hydroxy and oxo substituents at positions 2 and 3 respectively.","C8H7NO3","HMDB38318","http://www.hmdb.ca/metabolites/HMDB38318",null,"InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10)","VMQBFYRBJKDACN-UHFFFAOYSA-N",null,"C15769","http://www.genome.jp/dbget-bin/www_bget?C15769",null,null,"CPD-6364",165.042593084,"HBOA","InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10)","VMQBFYRBJKDACN-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10)","VMQBFYRBJKDACN-UHFFFAOYSA-N",0,1,0,322636,"http://pubchem.ncbi.nlm.nih.gov/compound/322636","chebi///metacyc///hmdb","HBOA///2-hydroxy-4H-[1,4]benzoxazin-3-one///2-hydroxy-2H-1,4-benzoxazin-3(4H)-one///23520-34-5///CHEBI:63559///2-Hydroxy-1,4-benzoxazin-3-one///ST51036190///2-HYDROXY-2H-1,4-BENZOXAZIN-3-ONE///NSC280714///BLEPHARIGENIN///AC1L86VF///SCHEMBL912962///CHEMBL457386///CTK4F1688///2-hydroxy-4H-1,4-benzoxazin-3-one///AKOS024287938///MCULE-6972725895///NSC-280714///HE282203///HE327389///HE331164///TX-016429///2H-1,4-Benzoxazin-3(4H)-one,2-hydroxy-///C15769///(R)-2-Hydroxy-2H-1,4-benzoxazin-3(4H)-one///2-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one///2-hydroxy-2H,4H-benzo[e]1,4-oxazaperhydroin-3-one///InChI=1/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10///27779-92-6",null,10302,"ND","GenotypeAN2",92960.782844,18298.8444411,5.08014498639,0.00143080316511,"166.0865@2.87",0.0143129209562,2.87]
[166,5.5695779,6182788,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.341648101806641, 3593.733642578125), (52.644599914550781, 3625.22265625), (53.248130798339844, 3777.392333984375), (56.965751647949219, 7647.20751953125), (58.164039611816406, 3823.328369140625), (59.336185455322266, 3522.444091796875), (64.617355346679688, 4239.7060546875), (70.486083984375, 4561.16748046875), (71.952949523925781, 6087.1494140625), (76.647911071777344, 3639.37353515625), (83.93084716796875, 4460.2119140625), (84.960441589355469, 1055472.125), (91.054885864257812, 9034.4921875), (95.049842834472656, 50577.22265625), (102.02230834960938, 7653.44091796875), (102.94886779785156, 4814.41796875), (102.97075653076172, 159396.40625), (102.98979949951172, 7160.755859375), (110.06063079833984, 57743.34765625), (111.99493408203125, 5647.55078125), (119.04936218261719, 51574.66796875), (119.95130920410156, 4165.00537109375), (120.05284118652344, 9876.6640625), (120.08145904541016, 17897.30078125), (120.98133850097656, 46578.65625), (122.06028747558594, 37246.6875), (123.04482269287109, 36958.84765625), (123.05211639404297, 4100.07568359375), (125.96475982666016, 5099.71728515625), (125.98660278320312, 37890.03125), (138.05526733398438, 41198.390625), (142.96720886230469, 116271.796875), (143.99714660644531, 50597.22265625), (147.04434204101562, 226933.890625), (148.04763793945312, 86424.9609375), (151.02668762207031, 33212.25), (165.05509948730469, 6184.94384765625), (165.98301696777344, 8940.3359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HAPOKOYCNZZHNP-RXMQYKEDSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000765049361627,"HAPOKOYCNZZHNP-RXMQYKEDSA-N",176462,null,null,"No description","C6H9NO3",{"$nulls":3},"InChI=1S/C6H9NO3/c7-5(6(9)10)3-1-2-4-8/h5,8H,3-4,7H2,(H,9,10)/t5-/m1/s1","HAPOKOYCNZZHNP-RXMQYKEDSA-N",{"$nulls":6},143.058243148,"Untitled","InChI=1S/C6H9NO3/c7-5(6(9)10)3-1-2-4-8/h5,8H,3-4,7H2,(H,9,10)","HAPOKOYCNZZHNP-UHFFFAOYSA-N","InChI=1S/C6H9NO3/c7-5(6(9)10)3-1-2-4-8/h5,8H,3-4,7H2,(H,9,10)/t5-/m1/s1","HAPOKOYCNZZHNP-RXMQYKEDSA-N",0,0,0,{"$nulls":5},176462,null,null,"No description","C6H9NO3",{"$nulls":3},"InChI=1S/C6H9NO3/c7-5(6(9)10)3-1-2-4-8/h5,8H,3-4,7H2,(H,9,10)/t5-/m1/s1","HAPOKOYCNZZHNP-RXMQYKEDSA-N",{"$nulls":6},143.058243148,"Untitled","InChI=1S/C6H9NO3/c7-5(6(9)10)3-1-2-4-8/h5,8H,3-4,7H2,(H,9,10)","HAPOKOYCNZZHNP-UHFFFAOYSA-N","InChI=1S/C6H9NO3/c7-5(6(9)10)3-1-2-4-8/h5,8H,3-4,7H2,(H,9,10)/t5-/m1/s1","HAPOKOYCNZZHNP-RXMQYKEDSA-N",0,0,0,{"$nulls":5},127,"ND","GenotypeAN2",-53121672.529,14542469.1422,-3.65286472398,0.00814694369652,"166.0501@2.44",0.0495231205795,2.44]
[166,6.83468,7295713,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.965660095214844, 14276.7509765625), (71.952690124511719, 6438.439453125), (83.930526733398438, 4684.36279296875), (84.960464477539062, 1117572.625), (91.481796264648438, 5735.8623046875), (95.049911499023438, 31388.798828125), (101.94088745117188, 3372.344970703125), (102.02245330810547, 16080.6171875), (102.94899749755859, 5600.083984375), (102.97086334228516, 188363.46875), (102.98977661132812, 16013.7841796875), (110.06050872802734, 32038.943359375), (111.99504089355469, 6123.8125), (116.21483612060547, 3708.142578125), (119.04914093017578, 7322.55029296875), (119.95106506347656, 5895.1025390625), (120.08119201660156, 28011.5546875), (120.98113250732422, 40014.45703125), (122.06027221679688, 13680.0244140625), (123.04445648193359, 22350.490234375), (125.96478271484375, 14384.1640625), (125.98679351806641, 56091.421875), (138.05514526367188, 13223.080078125), (141.05462646484375, 5454.07568359375), (142.96717834472656, 132045.359375), (143.96780395507812, 6592.15576171875), (143.99726867675781, 49806.54296875), (147.04446411132812, 65112.94921875), (148.04745483398438, 19340.490234375), (148.21194458007812, 3309.21728515625), (149.02351379394531, 3382.465576171875), (151.02676391601562, 21069.228515625), (165.98321533203125, 14353.666015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CSZTZFUEOCFFJH-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00139208068751,"CSZTZFUEOCFFJH-UHFFFAOYSA-N",18236,{"$nulls":3},"C5H11NO3S","HMDB37057","http://www.hmdb.ca/metabolites/HMDB37057",null,"InChI=1S/C5H11NO3S/c1-2-10(9)3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","CSZTZFUEOCFFJH-UHFFFAOYSA-N",{"$nulls":6},165.045964212,"Alanine, 3-(ethylsulfinyl)-","InChI=1S/C5H11NO3S/c1-2-10(9)3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","CSZTZFUEOCFFJH-UHFFFAOYSA-N","InChI=1S/C5H11NO3S/c1-2-10(9)3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","CSZTZFUEOCFFJH-UHFFFAOYSA-N",0,1,0,487523,"http://pubchem.ncbi.nlm.nih.gov/compound/487523","hmdb","Alanine, 3-(ethylsulfinyl)-///AC1LAGAG///SCHEMBL12086544///CTK8H2995///2-amino-3-ethylsulfinylpropanoic acid///AKOS014777944///2-amino-3-ethylsulfinyl-propanoic acid///2-amino-3-(ethanesulfinyl)propanoic acid",null,18236,{"$nulls":3},"C5H11NO3S","HMDB37057","http://www.hmdb.ca/metabolites/HMDB37057",null,"InChI=1S/C5H11NO3S/c1-2-10(9)3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","CSZTZFUEOCFFJH-UHFFFAOYSA-N",{"$nulls":6},165.045964212,"Alanine, 3-(ethylsulfinyl)-","InChI=1S/C5H11NO3S/c1-2-10(9)3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","CSZTZFUEOCFFJH-UHFFFAOYSA-N","InChI=1S/C5H11NO3S/c1-2-10(9)3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","CSZTZFUEOCFFJH-UHFFFAOYSA-N",0,1,0,487523,"http://pubchem.ncbi.nlm.nih.gov/compound/487523","hmdb","Alanine, 3-(ethylsulfinyl)-///AC1LAGAG///SCHEMBL12086544///CTK8H2995///2-amino-3-ethylsulfinylpropanoic acid///AKOS014777944///2-amino-3-ethylsulfinyl-propanoic acid///2-amino-3-(ethanesulfinyl)propanoic acid",null,10302,"ND","GenotypeAN2",92960.782844,18298.8444411,5.08014498639,0.00143080316511,"166.0865@2.87",0.0143129209562,2.87]
[166,10.879799,13322082,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.079448699951172, 5451.5341796875), (51.224987030029297, 4710.3203125), (51.443927764892578, 5726.4541015625), (51.477073669433594, 8179.71630859375), (56.96575927734375, 35374.625), (71.536148071289062, 6175.63671875), (71.952651977539062, 26478.0), (76.247833251953125, 6641.10009765625), (83.93060302734375, 90171.2578125), (84.938705444335938, 41421.8046875), (84.96044921875, 2841914.0), (91.482139587402344, 6064.19091796875), (95.049636840820312, 60860.1171875), (96.07598876953125, 5545.53857421875), (101.94097137451172, 33964.5859375), (102.02249908447266, 27542.33203125), (102.9486083984375, 84990.5390625), (102.97084808349609, 403090.1875), (102.98968505859375, 12874.9697265625), (110.06039428710938, 42471.8984375), (117.95960998535156, 5671.05908203125), (118.94358062744141, 37640.25), (119.04948425292969, 12515.994140625), (119.95137023925781, 51334.3125), (120.03281402587891, 8851.00390625), (120.08135223388672, 8624.982421875), (120.95963287353516, 6915.97314453125), (120.98127746582031, 88507.5), (122.06060791015625, 31678.5703125), (123.0440673828125, 23432.55078125), (124.95661163330078, 14015.1279296875), (125.96462249755859, 108715.0625), (125.97288513183594, 8624.0869140625), (125.98639678955078, 96237.8125), (138.05537414550781, 34337.171875), (138.99107360839844, 8179.85546875), (140.97520446777344, 39345.16796875), (142.96717834472656, 841481.875), (143.96560668945312, 56756.2265625), (143.97703552246094, 15943.642578125), (143.99708557128906, 83057.5), (147.0440673828125, 50169.3828125), (151.02662658691406, 41218.984375), (156.95770263671875, 7078.54638671875), (157.88829040527344, 6156.6513671875), (162.00753784179688, 8811.322265625), (162.80801391601562, 6686.15771484375), (165.04258728027344, 7444.662109375), (165.98329162597656, 32491.58203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SXFSQZDSUWACKX-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.30374437966e-05,"d":"4.30E-05"},"SXFSQZDSUWACKX-UHFFFAOYSA-N",117219,"CHEBI:16723///CHEBI:33574","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16723///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33574","A 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase.///The 2-oxo monocarboxylic acid anion derived from 4-methylthio-2-oxobutanoic acid. The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase.","C5H8O3S","HMDB01553","http://www.hmdb.ca/metabolites/HMDB01553",null,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",null,"C01180","http://www.genome.jp/dbget-bin/www_bget?C01180","LMFA01060170","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060170","CPD-479",148.019415116,"4-Methylthio-2-oxobutanoic acid","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",0,1,0,473,"http://pubchem.ncbi.nlm.nih.gov/compound/473","chebi///lipidmaps///metacyc///hmdb","4-Methylthio-2-oxobutanoic acid///4-methylthio-2-oxobutanoate///2-keto-4-methylthiobutyric acid///Methylthiobutyric acid///2-oxo-4-methylthiobutanoate///KMTB///ketomethiobutyric acid///2-oxo-4-methylthiobutanoic acid///583-92-6///alpha-Oxo-gamma-methylthiobutyric acid///4-(Methylsulfanyl)-2-oxobutanoic acid///Butanoic acid, 4-(methylthio)-2-oxo-///4-methylthio-2-ketobutanoate///2-oxo-4-methylthio-butanoic acid///2-oxomethionine///alpha-Oxomethionine///alpha-Ketomethionine///KMT///2-Ketothiomethylbutyric acid///gamma-Methiol-keto-butyric acid///S-Methyl-alpha-ketobutyric acid///2-Oxo-4-thiomethylbutyric acid///4-Methylthio-2-ketobutyric acid///2-Keto-4-methylthiobutanoic acid///4-(Methylthio)-2-oxobutanoic acid///AC1Q5RHU///AC1L19BD///alpha-Keto-methiolbutyric acid///SCHEMBL126896///CHEBI:33574///CTK5A8242///HMDB01553///4-Methylthio-2-ketobutanoic acid///SXFSQZDSUWACKX-UHFFFAOYSA-N///2-oxo-4-(methylthio)butyric acid///4-(Methylthio)-2-oxobutyric acid///BDBM154571///4-Methylmercapto-2-oxobutyric acid///4-methylsulfanyl-2-oxo-butanoicacid///4-methylsulfanyl-2-oxobutanoic acid///ZINC1532883///4-(methylthio)-2-oxo-butanoic acid///AR-1I1082///Butanoic acid, 4-methylthio-2-oxo-///LMFA01060170///UNII-286060413U///4-methylsulfanyl-2-oxo-butanoic acid///AKOS006222790///Butanoic acid,4-(methylthio)-2-oxo-///Butyric acid, 4-(methylthio)-2-oxo-",null,117219,"CHEBI:16723///CHEBI:33574","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16723///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33574","A 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase.///The 2-oxo monocarboxylic acid anion derived from 4-methylthio-2-oxobutanoic acid. The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase.","C5H8O3S","HMDB01553","http://www.hmdb.ca/metabolites/HMDB01553",null,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",null,"C01180","http://www.genome.jp/dbget-bin/www_bget?C01180","LMFA01060170","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060170","CPD-479",148.019415116,"4-Methylthio-2-oxobutanoic acid","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",0,1,0,473,"http://pubchem.ncbi.nlm.nih.gov/compound/473","chebi///lipidmaps///metacyc///hmdb","4-Methylthio-2-oxobutanoic acid///4-methylthio-2-oxobutanoate///2-keto-4-methylthiobutyric acid///Methylthiobutyric acid///2-oxo-4-methylthiobutanoate///KMTB///ketomethiobutyric acid///2-oxo-4-methylthiobutanoic acid///583-92-6///alpha-Oxo-gamma-methylthiobutyric acid///4-(Methylsulfanyl)-2-oxobutanoic acid///Butanoic acid, 4-(methylthio)-2-oxo-///4-methylthio-2-ketobutanoate///2-oxo-4-methylthio-butanoic acid///2-oxomethionine///alpha-Oxomethionine///alpha-Ketomethionine///KMT///2-Ketothiomethylbutyric acid///gamma-Methiol-keto-butyric acid///S-Methyl-alpha-ketobutyric acid///2-Oxo-4-thiomethylbutyric acid///4-Methylthio-2-ketobutyric acid///2-Keto-4-methylthiobutanoic acid///4-(Methylthio)-2-oxobutanoic acid///AC1Q5RHU///AC1L19BD///alpha-Keto-methiolbutyric acid///SCHEMBL126896///CHEBI:33574///CTK5A8242///HMDB01553///4-Methylthio-2-ketobutanoic acid///SXFSQZDSUWACKX-UHFFFAOYSA-N///2-oxo-4-(methylthio)butyric acid///4-(Methylthio)-2-oxobutyric acid///BDBM154571///4-Methylmercapto-2-oxobutyric acid///4-methylsulfanyl-2-oxo-butanoicacid///4-methylsulfanyl-2-oxobutanoic acid///ZINC1532883///4-(methylthio)-2-oxo-butanoic acid///AR-1I1082///Butanoic acid, 4-methylthio-2-oxo-///LMFA01060170///UNII-286060413U///4-methylsulfanyl-2-oxo-butanoic acid///AKOS006222790///Butanoic acid,4-(methylthio)-2-oxo-///Butyric acid, 4-(methylthio)-2-oxo-",null,127,"ND","GenotypeAN2",-53121672.529,14542469.1422,-3.65286472398,0.00814694369652,"166.0501@2.44",0.0495231205795,2.44]
[166,1.4078857,2860168.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(57.034530639648438, 3018.607421875), (65.039321899414062, 2063.677001953125), (69.034286499023438, 2838.9775390625), (79.054725646972656, 3356.507568359375), (82.065780639648438, 2264.77001953125), (83.050071716308594, 3043.859375), (84.960494995117188, 124470.3203125), (85.029136657714844, 3917.266357421875), (88.953056335449219, 4416.82568359375), (90.948287963867188, 8055.96728515625), (91.054664611816406, 4087.962158203125), (95.037109375, 3933.396484375), (95.0498046875, 58823.3515625), (102.97092437744141, 23839.767578125), (103.05476379394531, 4595.748046875), (104.06950378417969, 2212.686767578125), (107.03718566894531, 3093.53271484375), (107.04922485351562, 8889.427734375), (108.69325256347656, 2170.46875), (110.06064605712891, 55765.5625), (111.04374694824219, 2224.135986328125), (118.94957733154297, 10828.541015625), (119.04985809326172, 16300.05078125), (119.95751190185547, 3102.60302734375), (120.05266571044922, 2817.0654296875), (120.08126068115234, 230896.84375), (120.96558380126953, 14214.4423828125), (120.98097991943359, 10826.640625), (121.06517791748047, 1952.424560546875), (121.08451843261719, 9816.755859375), (121.96632385253906, 3364.50146484375), (122.06053924560547, 29769.72265625), (123.0445556640625, 51025.30078125), (124.03970336914062, 3600.40380859375), (124.04789733886719, 3210.47607421875), (131.04953002929688, 3927.063232421875), (136.07574462890625, 4001.5595703125), (136.96043395996094, 4404.8994140625), (137.84884643554688, 1814.5826416015625), (137.96818542480469, 2120.30859375), (138.05522155761719, 30973.927734375), (141.05538940429688, 4015.385986328125), (142.96707153320312, 2187.72509765625), (143.92695617675781, 2365.477783203125), (145.06198120117188, 1992.2442626953125), (147.04432678222656, 59075.50390625), (148.04866027832031, 16288.6103515625), (148.97628784179688, 4269.3408203125), (149.02403259277344, 2681.28271484375), (149.03485107421875, 2451.129150390625), (151.0267333984375, 36090.1171875), (165.06587219238281, 2912.39111328125), (165.07803344726562, 2581.708251953125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FFMCJGYZAHPFJO-NSCUHMNNSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.3945065834E-3,"FFMCJGYZAHPFJO-NSCUHMNNSA-N",176532,null,null,"No description","C6H9NO3",{"$nulls":3},"InChI=1S/C6H9NO3/c1-5(8)7-4-2-3-6(9)10/h2-3H,4H2,1H3,(H,7,8)(H,9,10)/b3-2+","FFMCJGYZAHPFJO-NSCUHMNNSA-N",{"$nulls":6},143.058243148,"Untitled","InChI=1S/C6H9NO3/c1-5(8)7-4-2-3-6(9)10/h2-3H,4H2,1H3,(H,7,8)(H,9,10)","FFMCJGYZAHPFJO-UHFFFAOYSA-N","InChI=1S/C6H9NO3/c1-5(8)7-4-2-3-6(9)10/h2-3H,4H2,1H3,(H,7,8)(H,9,10)/b3-2+","FFMCJGYZAHPFJO-NSCUHMNNSA-N",0,0,0,{"$nulls":5},176532,null,null,"No description","C6H9NO3",{"$nulls":3},"InChI=1S/C6H9NO3/c1-5(8)7-4-2-3-6(9)10/h2-3H,4H2,1H3,(H,7,8)(H,9,10)/b3-2+","FFMCJGYZAHPFJO-NSCUHMNNSA-N",{"$nulls":6},143.058243148,"Untitled","InChI=1S/C6H9NO3/c1-5(8)7-4-2-3-6(9)10/h2-3H,4H2,1H3,(H,7,8)(H,9,10)","FFMCJGYZAHPFJO-UHFFFAOYSA-N","InChI=1S/C6H9NO3/c1-5(8)7-4-2-3-6(9)10/h2-3H,4H2,1H3,(H,7,8)(H,9,10)/b3-2+","FFMCJGYZAHPFJO-NSCUHMNNSA-N",0,0,0,{"$nulls":5},127,"ND","GenotypeAN2",-53121672.529,14542469.1422,-3.65286472398,0.00814694369652,"166.0501@2.44",0.0495231205795,2.44]
[166,1.6767731,2882249.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935337066650391, 2333.7509765625), (57.933864593505859, 1785.592041015625), (67.055168151855469, 2979.58203125), (69.034378051757812, 3159.38916015625), (71.141105651855469, 1971.188720703125), (78.931297302246094, 3557.222900390625), (79.054893493652344, 3989.65185546875), (83.049880981445312, 2309.977783203125), (84.960418701171875, 138735.0), (88.953277587890625, 8279.888671875), (90.859153747558594, 3808.427490234375), (90.94854736328125, 4647.69189453125), (91.054908752441406, 8246.9580078125), (93.07049560546875, 2275.592529296875), (94.065994262695312, 4014.149169921875), (95.037521362304688, 2816.71533203125), (95.049835205078125, 58190.40625), (96.052932739257812, 2224.886474609375), (99.045059204101562, 2470.2265625), (102.97097015380859, 29893.234375), (103.05474853515625, 28642.212890625), (107.03791809082031, 2498.55029296875), (107.04978179931641, 21874.54296875), (107.90697479248047, 1994.110595703125), (110.06059265136719, 59236.82421875), (118.94979858398438, 12080.0068359375), (119.04964447021484, 14619.966796875), (119.95748901367188, 9272.73828125), (120.08121490478516, 933264.0625), (120.96522521972656, 17871.658203125), (120.98130035400391, 11358.34765625), (121.0655517578125, 2965.4619140625), (121.07684326171875, 2254.597412109375), (121.0845947265625, 34428.71875), (121.101318359375, 2133.85205078125), (122.06065368652344, 26119.2109375), (123.04441070556641, 40852.01171875), (124.03929138183594, 3083.78955078125), (125.91663360595703, 2261.839599609375), (125.96135711669922, 2364.61181640625), (131.04963684082031, 31009.390625), (136.07563781738281, 4200.17919921875), (136.96014404296875, 11152.7509765625), (137.96823120117188, 2887.150390625), (138.05514526367188, 28709.994140625), (140.505859375, 2116.43017578125), (141.05503845214844, 4195.94287109375), (142.967529296875, 7761.48974609375), (143.92718505859375, 2254.252685546875), (144.11740112304688, 1816.7650146484375), (147.04425048828125, 52696.16796875), (148.04835510253906, 18708.548828125), (148.07527160644531, 2849.47802734375), (148.97645568847656, 11304.5986328125), (149.02378845214844, 2647.75390625), (149.06005859375, 11676.0654296875), (151.02664184570312, 29078.841796875), (166.0501708984375, 1196458.375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MFYZACBRKCFXDV-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0305622909074,"MFYZACBRKCFXDV-UHFFFAOYSA-N",73792,{"$nulls":3},"C9H11NO2","HMDB01007","http://www.hmdb.ca/metabolites/HMDB01007",null,"InChI=1S/C9H11NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h2,4,6-7H,1,3,5H2,(H,11,12)","MFYZACBRKCFXDV-UHFFFAOYSA-N",{"$nulls":5},"4-3-PYRIDYL-BUTANOATE",165.078978592,"3-pyridinebutanoic acid","InChI=1S/C9H11NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h2,4,6-7H,1,3,5H2,(H,11,12)","MFYZACBRKCFXDV-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h2,4,6-7H,1,3,5H2,(H,11,12)","MFYZACBRKCFXDV-UHFFFAOYSA-N",0,1,0,114,"http://pubchem.ncbi.nlm.nih.gov/compound/114","metacyc///hmdb","3-pyridinebutanoic acid///4-pyridin-3-ylbutanoic acid///4-pyridin-3-yl-butyric acid///4-(3-pyridyl)-butanoate///4-(3-pyridyl)-butanoic acid///17270-50-7///3-Pyridinebutanoate///3-pyridine butanoic acid///4-Pyridin-3-ylbutanoate///4-3-Pyridyl-butanoic acid///AC1L18IF///4-3-PYRIDYL-BUTANOATE///4-(Pyridin-3-yl)butyric acid///SCHEMBL1583762///4-(pyridin-3-yl)butanoic acid///CHEMBL3544626///CTK7J3322///HMDB01007///MFYZACBRKCFXDV-UHFFFAOYSA-N///ZINC3869291///AKOS013528141///MCULE-6410810610///InChI=1/C9H11NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h2,4,6-7H,1,3,5H2,(H,11,12",null,73792,{"$nulls":3},"C9H11NO2","HMDB01007","http://www.hmdb.ca/metabolites/HMDB01007",null,"InChI=1S/C9H11NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h2,4,6-7H,1,3,5H2,(H,11,12)","MFYZACBRKCFXDV-UHFFFAOYSA-N",{"$nulls":5},"4-3-PYRIDYL-BUTANOATE",165.078978592,"3-pyridinebutanoic acid","InChI=1S/C9H11NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h2,4,6-7H,1,3,5H2,(H,11,12)","MFYZACBRKCFXDV-UHFFFAOYSA-N","InChI=1S/C9H11NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h2,4,6-7H,1,3,5H2,(H,11,12)","MFYZACBRKCFXDV-UHFFFAOYSA-N",0,1,0,114,"http://pubchem.ncbi.nlm.nih.gov/compound/114","metacyc///hmdb","3-pyridinebutanoic acid///4-pyridin-3-ylbutanoic acid///4-pyridin-3-yl-butyric acid///4-(3-pyridyl)-butanoate///4-(3-pyridyl)-butanoic acid///17270-50-7///3-Pyridinebutanoate///3-pyridine butanoic acid///4-Pyridin-3-ylbutanoate///4-3-Pyridyl-butanoic acid///AC1L18IF///4-3-PYRIDYL-BUTANOATE///4-(Pyridin-3-yl)butyric acid///SCHEMBL1583762///4-(pyridin-3-yl)butanoic acid///CHEMBL3544626///CTK7J3322///HMDB01007///MFYZACBRKCFXDV-UHFFFAOYSA-N///ZINC3869291///AKOS013528141///MCULE-6410810610///InChI=1/C9H11NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h2,4,6-7H,1,3,5H2,(H,11,12",null,10302,"ND","GenotypeAN2",92960.782844,18298.8444411,5.08014498639,0.00143080316511,"166.0865@2.87",0.0143129209562,2.87]
[166,2.6622657,7749330.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.768333435058594, 3625.56884765625), (56.36822509765625, 3735.8857421875), (56.965797424316406, 8412.03125), (61.536106109619141, 3934.677978515625), (71.952880859375, 6453.50244140625), (74.825836181640625, 4011.001953125), (83.93084716796875, 4606.32958984375), (84.960556030273438, 1042156.125), (87.533645629882812, 4500.88916015625), (91.054977416992188, 5653.8662109375), (95.049957275390625, 125797.59375), (102.97104644775391, 161627.046875), (107.03720092773438, 4913.00048828125), (110.06069183349609, 134144.375), (119.04966735839844, 17938.8125), (120.04493713378906, 208330.015625), (120.98143005371094, 30728.6171875), (121.04833984375, 4894.2724609375), (121.06489562988281, 5164.8076171875), (122.01331329345703, 7774.35546875), (122.06063842773438, 90033.9375), (123.04462432861328, 89124.6171875), (125.52764129638672, 5151.30615234375), (125.96472930908203, 6620.21044921875), (125.98648071289062, 24348.947265625), (131.01815795898438, 229326.5625), (131.52037048339844, 31759.873046875), (136.07601928710938, 7635.1298828125), (138.05528259277344, 71600.7578125), (139.03973388671875, 6148.3017578125), (140.02351379394531, 56506.22265625), (140.52520751953125, 6102.8037109375), (141.05494689941406, 19108.041015625), (142.52606201171875, 19901.564453125), (142.96743774414062, 82981.6328125), (143.51522827148438, 6873.22119140625), (143.9676513671875, 5958.59765625), (143.99729919433594, 30248.119140625), (147.04460144042969, 80246.203125), (148.03935241699219, 194323.65625), (148.07620239257812, 5220.306640625), (149.02397155761719, 6250.94482421875), (149.0426025390625, 8797.560546875), (151.02668762207031, 67654.9765625), (151.53511047363281, 4586.32763671875), (152.5206298828125, 10530.154296875), (164.47346496582031, 5652.4384765625), (165.04220581054688, 8312.458984375), (165.06587219238281, 5776.4345703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QEFRNWWLZKMPFJ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0464481957304,"QEFRNWWLZKMPFJ-UHFFFAOYSA-N",99262,"CHEBI:49033","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49033","The S-oxide derivative of methionine. It is a biomarker of oxidative stress.","C5H11NO3S","HMDB02005","http://www.hmdb.ca/metabolites/HMDB02005",null,"InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N",{"$nulls":6},165.045964212,"DL-Methionine sulfoxide","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N",0,1,0,847,"http://pubchem.ncbi.nlm.nih.gov/compound/847","chebi///wikidata///hmdb","DL-Methionine sulfoxide///methionine sulfoxide///2-Amino-4-(methylsulfinyl)butanoic acid///454-41-1///Methionine, S-oxide///62697-73-8///Butanoic acid, 2-amino-4-(methylsulfinyl)-///S-oxide-methionine///Uethionine, S-oxide///dl-methioninesulfoxide///2-amino-4-methanesulfinylbutanoic acid///BUTYRIC ACID, 2-AMINO-4-(METHYLSULFINYL)-///2-Amino-4-(methylsulfinyl)butyric acid///2-amino-4-(methylsulfinyl)-Butanoate///2-amino-4-methylsulfinylbutanoic acid///2-amino-4-methylsulfinyl-butanoic acid///4241-59-2///SQ 2292///2-Amino-4-(methylsulphinyl)butyric acid///2-amino-4-(methylsulfinyl)-Butanoic acid///(1)-2-Amino-4-(methylsulphinyl)butyric acid///alpha-amino-gamma-(methylsulfinyl)-Butyric acid///S-OXYMETHIONINE///Met-SO///L-Methionine R-oxide///dl-methionine sulphoxide///L-methionine-S-sulfoxide///AC1Q4GSC///H-DL-Met(O)-OH///methionine sulfoxide, dl-///dl-methionine-dl-sulfoxide///Butanoic acid, 2-amino-4-(methylsulfinyl)-, (2R)-///bmse000397///AC1L1A5Q///AC1Q5S8J///DL-ETHIONONE SULFOXIDE///L-METHIONINE_SULFOXIDE///64430_ALDRICH///SCHEMBL995666///STOCK1N-00923///64430_FLUKA///CHEBI:49033///CTK1D2174///HMDB02005///NSC3084///QEFRNWWLZKMPFJ-UHFFFAOYSA-N///NSC 3084///NSC-3084///EINECS 207-225-5///EINECS 263-700-7",null,99262,"CHEBI:49033","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49033","The S-oxide derivative of methionine. It is a biomarker of oxidative stress.","C5H11NO3S","HMDB02005","http://www.hmdb.ca/metabolites/HMDB02005",null,"InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N",{"$nulls":6},165.045964212,"DL-Methionine sulfoxide","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N",0,1,0,847,"http://pubchem.ncbi.nlm.nih.gov/compound/847","chebi///wikidata///hmdb","DL-Methionine sulfoxide///methionine sulfoxide///2-Amino-4-(methylsulfinyl)butanoic acid///454-41-1///Methionine, S-oxide///62697-73-8///Butanoic acid, 2-amino-4-(methylsulfinyl)-///S-oxide-methionine///Uethionine, S-oxide///dl-methioninesulfoxide///2-amino-4-methanesulfinylbutanoic acid///BUTYRIC ACID, 2-AMINO-4-(METHYLSULFINYL)-///2-Amino-4-(methylsulfinyl)butyric acid///2-amino-4-(methylsulfinyl)-Butanoate///2-amino-4-methylsulfinylbutanoic acid///2-amino-4-methylsulfinyl-butanoic acid///4241-59-2///SQ 2292///2-Amino-4-(methylsulphinyl)butyric acid///2-amino-4-(methylsulfinyl)-Butanoic acid///(1)-2-Amino-4-(methylsulphinyl)butyric acid///alpha-amino-gamma-(methylsulfinyl)-Butyric acid///S-OXYMETHIONINE///Met-SO///L-Methionine R-oxide///dl-methionine sulphoxide///L-methionine-S-sulfoxide///AC1Q4GSC///H-DL-Met(O)-OH///methionine sulfoxide, dl-///dl-methionine-dl-sulfoxide///Butanoic acid, 2-amino-4-(methylsulfinyl)-, (2R)-///bmse000397///AC1L1A5Q///AC1Q5S8J///DL-ETHIONONE SULFOXIDE///L-METHIONINE_SULFOXIDE///64430_ALDRICH///SCHEMBL995666///STOCK1N-00923///64430_FLUKA///CHEBI:49033///CTK1D2174///HMDB02005///NSC3084///QEFRNWWLZKMPFJ-UHFFFAOYSA-N///NSC 3084///NSC-3084///EINECS 207-225-5///EINECS 263-700-7",null,127,"ND","GenotypeAN2",-53121672.529,14542469.1422,-3.65286472398,0.00814694369652,"166.0501@2.44",0.0495231205795,2.44]
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It is a biomarker of oxidative stress.","C5H11NO3S","HMDB02005","http://www.hmdb.ca/metabolites/HMDB02005",null,"InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N",{"$nulls":6},165.045964212,"DL-Methionine sulfoxide","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N",0,1,0,847,"http://pubchem.ncbi.nlm.nih.gov/compound/847","chebi///wikidata///hmdb","DL-Methionine sulfoxide///methionine sulfoxide///2-Amino-4-(methylsulfinyl)butanoic acid///454-41-1///Methionine, S-oxide///62697-73-8///Butanoic acid, 2-amino-4-(methylsulfinyl)-///S-oxide-methionine///Uethionine, S-oxide///dl-methioninesulfoxide///2-amino-4-methanesulfinylbutanoic acid///BUTYRIC ACID, 2-AMINO-4-(METHYLSULFINYL)-///2-Amino-4-(methylsulfinyl)butyric acid///2-amino-4-(methylsulfinyl)-Butanoate///2-amino-4-methylsulfinylbutanoic acid///2-amino-4-methylsulfinyl-butanoic acid///4241-59-2///SQ 2292///2-Amino-4-(methylsulphinyl)butyric acid///2-amino-4-(methylsulfinyl)-Butanoic acid///(1)-2-Amino-4-(methylsulphinyl)butyric acid///alpha-amino-gamma-(methylsulfinyl)-Butyric acid///S-OXYMETHIONINE///Met-SO///L-Methionine R-oxide///dl-methionine sulphoxide///L-methionine-S-sulfoxide///AC1Q4GSC///H-DL-Met(O)-OH///methionine sulfoxide, dl-///dl-methionine-dl-sulfoxide///Butanoic acid, 2-amino-4-(methylsulfinyl)-, (2R)-///bmse000397///AC1L1A5Q///AC1Q5S8J///DL-ETHIONONE SULFOXIDE///L-METHIONINE_SULFOXIDE///64430_ALDRICH///SCHEMBL995666///STOCK1N-00923///64430_FLUKA///CHEBI:49033///CTK1D2174///HMDB02005///NSC3084///QEFRNWWLZKMPFJ-UHFFFAOYSA-N///NSC 3084///NSC-3084///EINECS 207-225-5///EINECS 263-700-7",null,99262,"CHEBI:49033","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49033","The S-oxide derivative of methionine. It is a biomarker of oxidative stress.","C5H11NO3S","HMDB02005","http://www.hmdb.ca/metabolites/HMDB02005",null,"InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N",{"$nulls":6},165.045964212,"DL-Methionine sulfoxide","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N",0,1,0,847,"http://pubchem.ncbi.nlm.nih.gov/compound/847","chebi///wikidata///hmdb","DL-Methionine sulfoxide///methionine sulfoxide///2-Amino-4-(methylsulfinyl)butanoic acid///454-41-1///Methionine, S-oxide///62697-73-8///Butanoic acid, 2-amino-4-(methylsulfinyl)-///S-oxide-methionine///Uethionine, S-oxide///dl-methioninesulfoxide///2-amino-4-methanesulfinylbutanoic acid///BUTYRIC ACID, 2-AMINO-4-(METHYLSULFINYL)-///2-Amino-4-(methylsulfinyl)butyric acid///2-amino-4-(methylsulfinyl)-Butanoate///2-amino-4-methylsulfinylbutanoic acid///2-amino-4-methylsulfinyl-butanoic acid///4241-59-2///SQ 2292///2-Amino-4-(methylsulphinyl)butyric acid///2-amino-4-(methylsulfinyl)-Butanoic acid///(1)-2-Amino-4-(methylsulphinyl)butyric acid///alpha-amino-gamma-(methylsulfinyl)-Butyric acid///S-OXYMETHIONINE///Met-SO///L-Methionine R-oxide///dl-methionine sulphoxide///L-methionine-S-sulfoxide///AC1Q4GSC///H-DL-Met(O)-OH///methionine sulfoxide, dl-///dl-methionine-dl-sulfoxide///Butanoic acid, 2-amino-4-(methylsulfinyl)-, (2R)-///bmse000397///AC1L1A5Q///AC1Q5S8J///DL-ETHIONONE SULFOXIDE///L-METHIONINE_SULFOXIDE///64430_ALDRICH///SCHEMBL995666///STOCK1N-00923///64430_FLUKA///CHEBI:49033///CTK1D2174///HMDB02005///NSC3084///QEFRNWWLZKMPFJ-UHFFFAOYSA-N///NSC 3084///NSC-3084///EINECS 207-225-5///EINECS 263-700-7",null,10302,"ND","GenotypeAN2",92960.782844,18298.8444411,5.08014498639,0.00143080316511,"166.0865@2.87",0.0143129209562,2.87]
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acid","InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)","LLLPDUXGHXIXIW-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)","LLLPDUXGHXIXIW-UHFFFAOYSA-N",0,1,0,101399,"http://pubchem.ncbi.nlm.nih.gov/compound/101399","chebi///metacyc///hmdb","2-(Formylamino)benzoic acid///2-formamidobenzoic acid///3342-77-6///Formylanthranilic acid///Formylanthranilate///N-Formylanthranilate///2-(Formylamino)-benzoic acid///CHEBI:36575///Benzoic acid, 2-(formylamino)-///LLLPDUXGHXIXIW-UHFFFAOYSA-N///2-carbonylaminobenzoic acid///2-(formylamino)benzoate///N-formylanthranilic acid///o-Formamidobenzoic acid///N-formyl-anthranilic acid///2-(Formylamino)-benzoate///AC1L2QR4///SCHEMBL501876///2-(Formylamino)benzoic acid #///ARONIS023301///CHEMBL1213015///CTK8E3430///HMDB04089///UNII-6670418F9K///ZINC396530///BBL023279///NSC509050///SBB080669///STL068906///AKOS000504260///MCULE-3344929418///NSC-509050///AK219841///OR042622///OR182055///TR-013988///6670418F9K///FT-0682683///ST45052807///C05653///Z-0836///I01-13118",null,68636,"CHEBI:36575///CHEBI:18410","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36575///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18410","An amidobenzoic acid consisting of anthranilic acid carrying an N-formyl group.///An amidobenzoate consisting of anthranilate carrying an N-formyl group.","C8H7NO3","HMDB04089","http://www.hmdb.ca/metabolites/HMDB04089",null,"InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)","LLLPDUXGHXIXIW-UHFFFAOYSA-N",null,"C05653","http://www.genome.jp/dbget-bin/www_bget?C05653",null,null,"N-FORMYLANTHRANILATE",165.042593084,"2-(Formylamino)benzoic acid","InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)","LLLPDUXGHXIXIW-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)","LLLPDUXGHXIXIW-UHFFFAOYSA-N",0,1,0,101399,"http://pubchem.ncbi.nlm.nih.gov/compound/101399","chebi///metacyc///hmdb","2-(Formylamino)benzoic acid///2-formamidobenzoic acid///3342-77-6///Formylanthranilic acid///Formylanthranilate///N-Formylanthranilate///2-(Formylamino)-benzoic acid///CHEBI:36575///Benzoic acid, 2-(formylamino)-///LLLPDUXGHXIXIW-UHFFFAOYSA-N///2-carbonylaminobenzoic acid///2-(formylamino)benzoate///N-formylanthranilic acid///o-Formamidobenzoic acid///N-formyl-anthranilic acid///2-(Formylamino)-benzoate///AC1L2QR4///SCHEMBL501876///2-(Formylamino)benzoic acid #///ARONIS023301///CHEMBL1213015///CTK8E3430///HMDB04089///UNII-6670418F9K///ZINC396530///BBL023279///NSC509050///SBB080669///STL068906///AKOS000504260///MCULE-3344929418///NSC-509050///AK219841///OR042622///OR182055///TR-013988///6670418F9K///FT-0682683///ST45052807///C05653///Z-0836///I01-13118",null,127,"ND","GenotypeAN2",-53121672.529,14542469.1422,-3.65286472398,0.00814694369652,"166.0501@2.44",0.0495231205795,2.44]
[166,3.5199033,41495584,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.72955322265625, 19472.884765625), (67.731269836425781, 21724.19140625), (76.927787780761719, 24361.724609375), (84.960525512695312, 1192695.75), (95.0499267578125, 733146.25), (102.97071838378906, 141356.328125), (106.02977752685547, 27018.341796875), (110.06070709228516, 707636.8125), (119.01924896240234, 24966.732421875), (119.04934692382812, 34513.98046875), (122.06047821044922, 371070.25), (123.04461669921875, 394738.8125), (125.76805114746094, 22863.80078125), (125.98653411865234, 54292.4765625), (138.05516052246094, 420213.0), (141.05471801757812, 45872.98828125), (142.96722412109375, 123527.0078125), (143.99752807617188, 50913.32421875), (147.04449462890625, 141099.984375), (148.04718017578125, 35370.81640625), (151.0267333984375, 376440.15625), (154.14784240722656, 23312.23828125), (165.04248046875, 45415.296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FFMCJGYZAHPFJO-NSCUHMNNSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.77122864452E-3,"FFMCJGYZAHPFJO-NSCUHMNNSA-N",176532,null,null,"No description","C6H9NO3",{"$nulls":3},"InChI=1S/C6H9NO3/c1-5(8)7-4-2-3-6(9)10/h2-3H,4H2,1H3,(H,7,8)(H,9,10)/b3-2+","FFMCJGYZAHPFJO-NSCUHMNNSA-N",{"$nulls":6},143.058243148,"Untitled","InChI=1S/C6H9NO3/c1-5(8)7-4-2-3-6(9)10/h2-3H,4H2,1H3,(H,7,8)(H,9,10)","FFMCJGYZAHPFJO-UHFFFAOYSA-N","InChI=1S/C6H9NO3/c1-5(8)7-4-2-3-6(9)10/h2-3H,4H2,1H3,(H,7,8)(H,9,10)/b3-2+","FFMCJGYZAHPFJO-NSCUHMNNSA-N",0,0,0,{"$nulls":5},176532,null,null,"No description","C6H9NO3",{"$nulls":3},"InChI=1S/C6H9NO3/c1-5(8)7-4-2-3-6(9)10/h2-3H,4H2,1H3,(H,7,8)(H,9,10)/b3-2+","FFMCJGYZAHPFJO-NSCUHMNNSA-N",{"$nulls":6},143.058243148,"Untitled","InChI=1S/C6H9NO3/c1-5(8)7-4-2-3-6(9)10/h2-3H,4H2,1H3,(H,7,8)(H,9,10)","FFMCJGYZAHPFJO-UHFFFAOYSA-N","InChI=1S/C6H9NO3/c1-5(8)7-4-2-3-6(9)10/h2-3H,4H2,1H3,(H,7,8)(H,9,10)/b3-2+","FFMCJGYZAHPFJO-NSCUHMNNSA-N",0,0,0,{"$nulls":5},127,"ND","GenotypeAN2",-53121672.529,14542469.1422,-3.65286472398,0.00814694369652,"166.0501@2.44",0.0495231205795,2.44]
[166,1.6464814,5012389,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.369171142578125, 2503.656494140625), (53.255352020263672, 2566.342529296875), (56.611537933349609, 2396.906982421875), (60.325527191162109, 2524.0390625), (62.177051544189453, 2377.24072265625), (63.668155670166016, 2709.458740234375), (67.343215942382812, 2522.474609375), (73.479148864746094, 2307.123046875), (74.993568420410156, 2725.55810546875), (75.769630432128906, 2232.4423828125), (81.062950134277344, 2562.921142578125), (84.960586547851562, 147106.5625), (86.619132995605469, 2831.892822265625), (88.953582763671875, 4338.33154296875), (90.948501586914062, 11313.0498046875), (91.055099487304688, 4840.6357421875), (95.037361145019531, 3458.92919921875), (95.049949645996094, 86107.9140625), (102.97097778320312, 29551.482421875), (106.02836608886719, 2757.7744140625), (107.03737640380859, 5427.1181640625), (107.04959106445312, 3193.400146484375), (107.90604400634766, 2440.2109375), (108.6766357421875, 2808.478515625), (110.06072998046875, 94643.84375), (118.94970703125, 13455.8154296875), (119.04991912841797, 26666.53125), (119.95798492431641, 11399.681640625), (120.05274200439453, 3853.51416015625), (120.08134460449219, 30708.240234375), (120.96525573730469, 22701.94921875), (120.98110961914062, 12917.4658203125), (122.06056976318359, 37650.08984375), (123.04473876953125, 60608.62890625), (124.04775238037109, 5617.8134765625), (130.96612548828125, 2853.10791015625), (136.07565307617188, 4717.71826171875), (136.96046447753906, 12903.931640625), (138.05537414550781, 61187.31640625), (141.05514526367188, 4508.0263671875), (142.96676635742188, 6289.78369140625), (147.04440307617188, 106179.140625), (148.04818725585938, 42720.984375), (148.97676086425781, 12221.2421875), (149.023681640625, 4058.233642578125), (151.02700805664062, 45112.98046875), (152.955322265625, 3941.4951171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QEFRNWWLZKMPFJ-MFXDVPHUSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",6.67219909678E-3,"QEFRNWWLZKMPFJ-MFXDVPHUSA-N",99263,"CHEBI:49031","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49031","The (S)-oxido diastereomer of L-methionine S-oxide.","C5H11NO3S",{"$nulls":3},"InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1","QEFRNWWLZKMPFJ-MFXDVPHUSA-N",null,"C15999","http://www.genome.jp/dbget-bin/www_bget?C15999",null,null,"CPD-8989",165.045964212,"L-Methionine (S)-S-oxide","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1","QEFRNWWLZKMPFJ-MFXDVPHUSA-N",0,1,0,10909908,"http://pubchem.ncbi.nlm.nih.gov/compound/10909908","chebi///metacyc","L-Methionine (S)-S-oxide///(2S)-2-amino-4-[(S)-methylsulfinyl]butanoic acid///S-OXYMETHIONINE///SCHEMBL689512///CHEBI:49031///CTK0I7831///ZINC1529567///AJ-26618///MHO///C15999///Butanoic acid, 2-amino-4-[(S)-methylsulfinyl]-, (2S)-///UNII-O74B4F6OYL component QEFRNWWLZKMPFJ-MFXDVPHUSA-N///UNII-XN1XVI4B2C component QEFRNWWLZKMPFJ-MFXDVPHUSA-N///2006-10-2///23631-84-7",null,99263,"CHEBI:49031","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49031","The (S)-oxido diastereomer of L-methionine S-oxide.","C5H11NO3S",{"$nulls":3},"InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1","QEFRNWWLZKMPFJ-MFXDVPHUSA-N",null,"C15999","http://www.genome.jp/dbget-bin/www_bget?C15999",null,null,"CPD-8989",165.045964212,"L-Methionine (S)-S-oxide","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1","QEFRNWWLZKMPFJ-MFXDVPHUSA-N",0,1,0,10909908,"http://pubchem.ncbi.nlm.nih.gov/compound/10909908","chebi///metacyc","L-Methionine (S)-S-oxide///(2S)-2-amino-4-[(S)-methylsulfinyl]butanoic acid///S-OXYMETHIONINE///SCHEMBL689512///CHEBI:49031///CTK0I7831///ZINC1529567///AJ-26618///MHO///C15999///Butanoic acid, 2-amino-4-[(S)-methylsulfinyl]-, (2S)-///UNII-O74B4F6OYL component QEFRNWWLZKMPFJ-MFXDVPHUSA-N///UNII-XN1XVI4B2C component QEFRNWWLZKMPFJ-MFXDVPHUSA-N///2006-10-2///23631-84-7",null,10302,"ND","GenotypeAN2",92960.782844,18298.8444411,5.08014498639,0.00143080316511,"166.0865@2.87",0.0143129209562,2.87]
[166,3.239389,92132744,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.085018157958984, 39298.72265625), (57.033962249755859, 56456.96484375), (67.054779052734375, 60564.51171875), (69.130355834960938, 47469.9140625), (69.500541687011719, 47784.609375), (70.186988830566406, 54091.67578125), (84.960433959960938, 623313.5), (91.225105285644531, 49247.546875), (95.049758911132812, 2187118.5), (96.052986145019531, 61405.33203125), (102.97100067138672, 90592.8046875), (110.06050872802734, 684908.6875), (111.51182556152344, 49949.80078125), (120.0811767578125, 192182.09375), (122.05188751220703, 85868.7109375), (122.06041717529297, 1968840.75), (123.04444122314453, 2548999.25), (138.05516052246094, 411295.3125), (141.05430603027344, 387697.625), (147.04443359375, 61478.24609375), (148.17848205566406, 50175.23046875), (151.02650451660156, 487283.15625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZCSKPKMAWTYOSK-WUJLRWPWSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000691848599045,"ZCSKPKMAWTYOSK-WUJLRWPWSA-N",167551,null,null,"No description","C6H9NO3",{"$nulls":3},"InChI=1S/C6H9NO3/c1-3-5(6(9)10-3)7-4(2)8/h3,5H,1-2H3,(H,7,8)/t3-,5+/m1/s1","ZCSKPKMAWTYOSK-WUJLRWPWSA-N",{"$nulls":6},143.058243148,"Untitled","InChI=1S/C6H9NO3/c1-3-5(6(9)10-3)7-4(2)8/h3,5H,1-2H3,(H,7,8)","ZCSKPKMAWTYOSK-UHFFFAOYSA-N","InChI=1S/C6H9NO3/c1-3-5(6(9)10-3)7-4(2)8/h3,5H,1-2H3,(H,7,8)/t3-,5+/m1/s1","ZCSKPKMAWTYOSK-WUJLRWPWSA-N",0,0,0,{"$nulls":5},167551,null,null,"No description","C6H9NO3",{"$nulls":3},"InChI=1S/C6H9NO3/c1-3-5(6(9)10-3)7-4(2)8/h3,5H,1-2H3,(H,7,8)/t3-,5+/m1/s1","ZCSKPKMAWTYOSK-WUJLRWPWSA-N",{"$nulls":6},143.058243148,"Untitled","InChI=1S/C6H9NO3/c1-3-5(6(9)10-3)7-4(2)8/h3,5H,1-2H3,(H,7,8)","ZCSKPKMAWTYOSK-UHFFFAOYSA-N","InChI=1S/C6H9NO3/c1-3-5(6(9)10-3)7-4(2)8/h3,5H,1-2H3,(H,7,8)/t3-,5+/m1/s1","ZCSKPKMAWTYOSK-WUJLRWPWSA-N",0,0,0,{"$nulls":5},127,"ND","GenotypeAN2",-53121672.529,14542469.1422,-3.65286472398,0.00814694369652,"166.0501@2.44",0.0495231205795,2.44]
[166,1.8458386,3275415.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.005859375, 1766.3544921875), (55.935203552246094, 2967.951904296875), (57.221549987792969, 2042.8880615234375), (62.379150390625, 1813.84814453125), (72.938041687011719, 2253.95263671875), (75.8082275390625, 1874.1988525390625), (84.96038818359375, 97631.0703125), (88.953163146972656, 8170.87646484375), (90.94842529296875, 18743.826171875), (94.230323791503906, 1783.0140380859375), (94.631446838378906, 1831.88232421875), (95.036956787109375, 3842.592041015625), (95.049751281738281, 62918.4296875), (102.97071075439453, 21547.5859375), (107.03701019287109, 3567.683349609375), (107.90646362304688, 2732.484130859375), (108.95851898193359, 2568.777099609375), (110.06050109863281, 66028.1796875), (113.96450805664062, 2010.0697021484375), (118.94943237304688, 9781.6005859375), (119.04960632324219, 17602.1953125), (119.95723724365234, 3197.659423828125), (120.08143615722656, 17522.0390625), (120.96535491943359, 17617.91796875), (120.98088836669922, 8351.58984375), (121.97373962402344, 3583.2978515625), (122.06041717529297, 33929.67578125), (123.04428863525391, 41101.12890625), (136.96092224121094, 5565.23876953125), (138.05503845214844, 39337.015625), (141.0543212890625, 3964.31103515625), (142.96701049804688, 4056.873291015625), (147.04408264160156, 76250.671875), (148.04815673828125, 18869.669921875), (148.97642517089844, 10548.8212890625), (149.02354431152344, 4056.450439453125), (151.02655029296875, 40063.4453125), (159.02816772460938, 2047.9508056640625), (165.07780456542969, 3107.983642578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QIMBQAFHVVTXTD-WEVVVXLNSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0167311823778,"QIMBQAFHVVTXTD-WEVVVXLNSA-N",173887,null,null,"No description","C8H7NO3",{"$nulls":3},"InChI=1S/C8H7NO3/c10-7-3-1-6(2-4-7)8(11)5-9-12/h1-5,10,12H/b9-5+","QIMBQAFHVVTXTD-WEVVVXLNSA-N",{"$nulls":6},165.042593084,"Untitled","InChI=1S/C8H7NO3/c10-7-3-1-6(2-4-7)8(11)5-9-12/h1-5,10,12H","QIMBQAFHVVTXTD-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c10-7-3-1-6(2-4-7)8(11)5-9-12/h1-5,10,12H/b9-5+","QIMBQAFHVVTXTD-WEVVVXLNSA-N",0,0,0,{"$nulls":5},173887,null,null,"No description","C8H7NO3",{"$nulls":3},"InChI=1S/C8H7NO3/c10-7-3-1-6(2-4-7)8(11)5-9-12/h1-5,10,12H/b9-5+","QIMBQAFHVVTXTD-WEVVVXLNSA-N",{"$nulls":6},165.042593084,"Untitled","InChI=1S/C8H7NO3/c10-7-3-1-6(2-4-7)8(11)5-9-12/h1-5,10,12H","QIMBQAFHVVTXTD-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c10-7-3-1-6(2-4-7)8(11)5-9-12/h1-5,10,12H/b9-5+","QIMBQAFHVVTXTD-WEVVVXLNSA-N",0,0,0,{"$nulls":5},10302,"ND","GenotypeAN2",92960.782844,18298.8444411,5.08014498639,0.00143080316511,"166.0865@2.87",0.0143129209562,2.87]
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It is a biomarker of oxidative stress.","C5H11NO3S","HMDB02005","http://www.hmdb.ca/metabolites/HMDB02005",null,"InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N",{"$nulls":6},165.045964212,"DL-Methionine sulfoxide","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N",0,1,0,847,"http://pubchem.ncbi.nlm.nih.gov/compound/847","chebi///wikidata///hmdb","DL-Methionine sulfoxide///methionine sulfoxide///2-Amino-4-(methylsulfinyl)butanoic acid///454-41-1///Methionine, S-oxide///62697-73-8///Butanoic acid, 2-amino-4-(methylsulfinyl)-///S-oxide-methionine///Uethionine, S-oxide///dl-methioninesulfoxide///2-amino-4-methanesulfinylbutanoic acid///BUTYRIC ACID, 2-AMINO-4-(METHYLSULFINYL)-///2-Amino-4-(methylsulfinyl)butyric acid///2-amino-4-(methylsulfinyl)-Butanoate///2-amino-4-methylsulfinylbutanoic acid///2-amino-4-methylsulfinyl-butanoic acid///4241-59-2///SQ 2292///2-Amino-4-(methylsulphinyl)butyric acid///2-amino-4-(methylsulfinyl)-Butanoic acid///(1)-2-Amino-4-(methylsulphinyl)butyric acid///alpha-amino-gamma-(methylsulfinyl)-Butyric acid///S-OXYMETHIONINE///Met-SO///L-Methionine R-oxide///dl-methionine sulphoxide///L-methionine-S-sulfoxide///AC1Q4GSC///H-DL-Met(O)-OH///methionine sulfoxide, dl-///dl-methionine-dl-sulfoxide///Butanoic acid, 2-amino-4-(methylsulfinyl)-, (2R)-///bmse000397///AC1L1A5Q///AC1Q5S8J///DL-ETHIONONE SULFOXIDE///L-METHIONINE_SULFOXIDE///64430_ALDRICH///SCHEMBL995666///STOCK1N-00923///64430_FLUKA///CHEBI:49033///CTK1D2174///HMDB02005///NSC3084///QEFRNWWLZKMPFJ-UHFFFAOYSA-N///NSC 3084///NSC-3084///EINECS 207-225-5///EINECS 263-700-7",null,99262,"CHEBI:49033","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49033","The S-oxide derivative of methionine. It is a biomarker of oxidative stress.","C5H11NO3S","HMDB02005","http://www.hmdb.ca/metabolites/HMDB02005",null,"InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N",{"$nulls":6},165.045964212,"DL-Methionine sulfoxide","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N",0,1,0,847,"http://pubchem.ncbi.nlm.nih.gov/compound/847","chebi///wikidata///hmdb","DL-Methionine sulfoxide///methionine sulfoxide///2-Amino-4-(methylsulfinyl)butanoic acid///454-41-1///Methionine, S-oxide///62697-73-8///Butanoic acid, 2-amino-4-(methylsulfinyl)-///S-oxide-methionine///Uethionine, S-oxide///dl-methioninesulfoxide///2-amino-4-methanesulfinylbutanoic acid///BUTYRIC ACID, 2-AMINO-4-(METHYLSULFINYL)-///2-Amino-4-(methylsulfinyl)butyric acid///2-amino-4-(methylsulfinyl)-Butanoate///2-amino-4-methylsulfinylbutanoic acid///2-amino-4-methylsulfinyl-butanoic acid///4241-59-2///SQ 2292///2-Amino-4-(methylsulphinyl)butyric acid///2-amino-4-(methylsulfinyl)-Butanoic acid///(1)-2-Amino-4-(methylsulphinyl)butyric acid///alpha-amino-gamma-(methylsulfinyl)-Butyric acid///S-OXYMETHIONINE///Met-SO///L-Methionine R-oxide///dl-methionine sulphoxide///L-methionine-S-sulfoxide///AC1Q4GSC///H-DL-Met(O)-OH///methionine sulfoxide, dl-///dl-methionine-dl-sulfoxide///Butanoic acid, 2-amino-4-(methylsulfinyl)-, (2R)-///bmse000397///AC1L1A5Q///AC1Q5S8J///DL-ETHIONONE SULFOXIDE///L-METHIONINE_SULFOXIDE///64430_ALDRICH///SCHEMBL995666///STOCK1N-00923///64430_FLUKA///CHEBI:49033///CTK1D2174///HMDB02005///NSC3084///QEFRNWWLZKMPFJ-UHFFFAOYSA-N///NSC 3084///NSC-3084///EINECS 207-225-5///EINECS 263-700-7",null,127,"ND","GenotypeAN2",-53121672.529,14542469.1422,-3.65286472398,0.00814694369652,"166.0501@2.44",0.0495231205795,2.44]
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It is a metabolite of vitamin B6.","C8H7NO3","HMDB04291","http://www.hmdb.ca/metabolites/HMDB04291",null,"InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3","PPAXBSPBIWBREI-UHFFFAOYSA-N",null,"C06052","http://www.genome.jp/dbget-bin/www_bget?C06052",null,null,"CPD-9028",165.042593084,"5-Pyridoxolactone","InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3","PPAXBSPBIWBREI-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3","PPAXBSPBIWBREI-UHFFFAOYSA-N",0,1,0,78300,"http://pubchem.ncbi.nlm.nih.gov/compound/78300","chebi///metacyc///hmdb","5-Pyridoxolactone///Pyracin-5///.alpha.-Pyracin///5-Pyridoxic acid lactone///7-Hydroxy-6-methylfuro[3,4-c]pyridin-3(1H)-one///Pyridoxic acid .gamma.-lactone///Pyridoxic acid, .gamma.-lactone///NSC15983///4543-56-0///CHEBI:2124///NSC41813///NSC 15983///C06052///7-hydroxy-6-methyl-1H-furo[3,4-c]pyridin-3-one///Furo(3,4-c)pyridin-3(1H)-one, 7-hydroxy-6-methyl-///Furo[3,4-c]pyridin-3(1H)-one, 7-hydroxy-6-methyl-///Furo[3, 7-hydroxy-6-methyl-///{Furo[3,4-c]pyridin-3(1H)-one,} 7-hydroxy-6-methyl-///alpha-Pyracin///a-Pyracin///4keq///AC1L2UXI///5-Pyridoxic acid g-lactone///AC1Q6HP6///Pyridoxic acid gamma-lactone///SCHEMBL12444323///HMDB04291///PPAXBSPBIWBREI-UHFFFAOYSA-N///AIDS124182///ZINC896001///AIDS-124182///AR-1H3597///NSC-15983///NSC-41813///AKOS006273289///HE144569///HE343895///7-hydroxy-6-methyl-1H-furo[4,3-d]pyridin-3-one///7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-3-one///7-Hydroxy-6-methylfuro[3,4-c]pyridin-3(1H)-one #///3-Carboxy-4-(hydroxymethyl)-5-hydroxy-6-methylpyridine lactone///5PN",null,95451,"CHEBI:2124","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2124","A furopyridine that is furo[3,4-c]pyridin-3(1H)-one substituted by a hydroxy group at position 7 and a methoxy group at position 6. It is a metabolite of vitamin B6.","C8H7NO3","HMDB04291","http://www.hmdb.ca/metabolites/HMDB04291",null,"InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3","PPAXBSPBIWBREI-UHFFFAOYSA-N",null,"C06052","http://www.genome.jp/dbget-bin/www_bget?C06052",null,null,"CPD-9028",165.042593084,"5-Pyridoxolactone","InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3","PPAXBSPBIWBREI-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3","PPAXBSPBIWBREI-UHFFFAOYSA-N",0,1,0,78300,"http://pubchem.ncbi.nlm.nih.gov/compound/78300","chebi///metacyc///hmdb","5-Pyridoxolactone///Pyracin-5///.alpha.-Pyracin///5-Pyridoxic acid lactone///7-Hydroxy-6-methylfuro[3,4-c]pyridin-3(1H)-one///Pyridoxic acid .gamma.-lactone///Pyridoxic acid, .gamma.-lactone///NSC15983///4543-56-0///CHEBI:2124///NSC41813///NSC 15983///C06052///7-hydroxy-6-methyl-1H-furo[3,4-c]pyridin-3-one///Furo(3,4-c)pyridin-3(1H)-one, 7-hydroxy-6-methyl-///Furo[3,4-c]pyridin-3(1H)-one, 7-hydroxy-6-methyl-///Furo[3, 7-hydroxy-6-methyl-///{Furo[3,4-c]pyridin-3(1H)-one,} 7-hydroxy-6-methyl-///alpha-Pyracin///a-Pyracin///4keq///AC1L2UXI///5-Pyridoxic acid g-lactone///AC1Q6HP6///Pyridoxic acid gamma-lactone///SCHEMBL12444323///HMDB04291///PPAXBSPBIWBREI-UHFFFAOYSA-N///AIDS124182///ZINC896001///AIDS-124182///AR-1H3597///NSC-15983///NSC-41813///AKOS006273289///HE144569///HE343895///7-hydroxy-6-methyl-1H-furo[4,3-d]pyridin-3-one///7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-3-one///7-Hydroxy-6-methylfuro[3,4-c]pyridin-3(1H)-one #///3-Carboxy-4-(hydroxymethyl)-5-hydroxy-6-methylpyridine lactone///5PN",null,10302,"ND","GenotypeAN2",92960.782844,18298.8444411,5.08014498639,0.00143080316511,"166.0865@2.87",0.0143129209562,2.87]
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.gamma.-lactone///4PL",null,41430,"CHEBI:16871","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16871",null,"C8H7NO3","HMDB03454","http://www.hmdb.ca/metabolites/HMDB03454",null,"InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3","HHPDVQLBYQFYFA-UHFFFAOYSA-N",null,"C00971","http://www.genome.jp/dbget-bin/www_bget?C00971",null,null,"CPD-375",165.042593084,"4-Pyridoxolactone","InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3","HHPDVQLBYQFYFA-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3","HHPDVQLBYQFYFA-UHFFFAOYSA-N",0,1,0,151228,"http://pubchem.ncbi.nlm.nih.gov/compound/151228","chebi///metacyc///hmdb","4-Pyridoxolactone///4-Pyridoxic acid lactone///.beta.-Pyracin///4753-19-9///CHEBI:16871///7-Hydroxy-6-methylfuro[3,4-c]pyridin-1(3H)-one///C00971///7-hydroxy-6-methyl-3H-furo[3,4-c]pyridin-1-one///7-hydroxy-6-methyl-3H-furo[3,4-d]pyridin-1-one///Furo(3,4-c)pyridin-1(3H)-one, 7-hydroxy-6-methyl-///Furo[3,4-c]pyridin-1(3H)-one, 7-hydroxy-6-methyl-///Furo[3,4-c]pyridin-1(3H)-one,7-hydroxy-6-methyl-///96760-51-9///beta-Pyracin///.beta.-Pyracine///4-pyridoxicacidlactone///AC1L45WU///SCHEMBL2932229///HMDB03454///HHPDVQLBYQFYFA-UHFFFAOYSA-N///ZINC895443///AKOS022504963///HE144588///HE420086///KB-296959///7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-one///7-Hydroxy-6-methylfuro[3,4-c]pyridin-1(3H)-one #///4-Pyridinecarboxylic acid, 3-hydroxy-5-(hydroxymethyl)-2-methyl-, .gamma.-lactone///4PL",null,10302,"ND","GenotypeAN2",92960.782844,18298.8444411,5.08014498639,0.00143080316511,"166.0865@2.87",0.0143129209562,2.87]
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[166,7.0462889,6183950,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.965843200683594, 5093.32666015625), (71.054595947265625, 2369.631591796875), (71.953033447265625, 8835.611328125), (83.930633544921875, 11202.390625), (84.960563659667969, 772346.0), (91.482078552246094, 3589.79931640625), (95.049873352050781, 28037.841796875), (96.053375244140625, 3040.92822265625), (101.02606201171875, 3366.763671875), (101.94091033935547, 3133.809326171875), (102.02244567871094, 16722.791015625), (102.94867706298828, 5535.79150390625), (102.97100067138672, 138138.328125), (102.99008178710938, 11880.12890625), (110.060546875, 28637.36328125), (111.99521636962891, 5175.04443359375), (119.04976654052734, 3020.652587890625), (120.03274536132812, 5735.9091796875), (120.08148956298828, 4667.7939453125), (120.98141479492188, 38673.3515625), (122.06062316894531, 15037.5625), (123.04465484619141, 15632.65234375), (125.86245727539062, 2690.60986328125), (125.96439361572266, 6414.45458984375), (125.98665618896484, 41562.796875), (133.60514831542969, 2742.159912109375), (138.055419921875, 16294.3642578125), (142.96736145019531, 131424.28125), (143.96707153320312, 2742.066162109375), (143.99716186523438, 41749.25390625), (147.04460144042969, 18823.6953125), (148.047607421875, 4606.37109375), (149.02455139160156, 3039.4169921875), (151.02700805664062, 6418.421875), (165.982666015625, 3793.7744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PCFXPXBZUKADGY-WHFBIAKZSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000672475667746,"PCFXPXBZUKADGY-WHFBIAKZSA-N",177378,null,null,"No description","C6H9NO3",{"$nulls":3},"InChI=1S/C6H9NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,7H2,1H3,(H,9,10)/t4-,5-/m0/s1","PCFXPXBZUKADGY-WHFBIAKZSA-N",{"$nulls":6},143.058243148,"Untitled","InChI=1S/C6H9NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,7H2,1H3,(H,9,10)","PCFXPXBZUKADGY-UHFFFAOYSA-N","InChI=1S/C6H9NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,7H2,1H3,(H,9,10)/t4-,5-/m0/s1","PCFXPXBZUKADGY-WHFBIAKZSA-N",0,0,0,{"$nulls":5},177378,null,null,"No description","C6H9NO3",{"$nulls":3},"InChI=1S/C6H9NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,7H2,1H3,(H,9,10)/t4-,5-/m0/s1","PCFXPXBZUKADGY-WHFBIAKZSA-N",{"$nulls":6},143.058243148,"Untitled","InChI=1S/C6H9NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,7H2,1H3,(H,9,10)","PCFXPXBZUKADGY-UHFFFAOYSA-N","InChI=1S/C6H9NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,7H2,1H3,(H,9,10)/t4-,5-/m0/s1","PCFXPXBZUKADGY-WHFBIAKZSA-N",0,0,0,{"$nulls":5},127,"ND","GenotypeAN2",-53121672.529,14542469.1422,-3.65286472398,0.00814694369652,"166.0501@2.44",0.0495231205795,2.44]
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[166,1.4043171,5786302,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039604187011719, 3159.50439453125), (53.258537292480469, 3090.8076171875), (65.039566040039062, 5576.4013671875), (65.384918212890625, 3135.551513671875), (67.054840087890625, 3080.995361328125), (84.955253601074219, 5873.5810546875), (84.960563659667969, 182564.578125), (88.953201293945312, 13329.6015625), (90.94805908203125, 4237.49365234375), (91.055061340332031, 4363.455078125), (95.049903869628906, 123398.5703125), (102.9708251953125, 20569.26171875), (103.05523681640625, 5137.55029296875), (106.02989196777344, 4317.6748046875), (106.32627105712891, 4450.8203125), (107.03740692138672, 6139.0947265625), (110.05368041992188, 6077.59326171875), (110.06072235107422, 118620.8515625), (111.04462432861328, 3957.495849609375), (118.94255065917969, 3823.274169921875), (118.95000457763672, 17836.142578125), (119.04988098144531, 13860.1083984375), (119.45866394042969, 3717.408447265625), (120.08136749267578, 129194.8203125), (120.96524047851562, 20987.822265625), (120.98104095458984, 7700.01123046875), (121.96656799316406, 4496.80419921875), (122.060791015625, 56992.640625), (123.04448699951172, 87689.984375), (124.04807281494141, 7897.4765625), (134.02450561523438, 3616.057861328125), (136.96089172363281, 6290.05517578125), (138.05555725097656, 72572.296875), (141.0550537109375, 13298.5244140625), (142.96778869628906, 4409.82373046875), (147.04452514648438, 83624.875), (148.04774475097656, 19385.36328125), (148.97647094726562, 5836.8447265625), (149.02435302734375, 6336.52099609375), (149.11419677734375, 3643.946044921875), (151.02694702148438, 65593.359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QEFRNWWLZKMPFJ-MFXDVPHUSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00764470927646,"QEFRNWWLZKMPFJ-MFXDVPHUSA-N",99263,"CHEBI:49031","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49031","The (S)-oxido diastereomer of L-methionine S-oxide.","C5H11NO3S",{"$nulls":3},"InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1","QEFRNWWLZKMPFJ-MFXDVPHUSA-N",null,"C15999","http://www.genome.jp/dbget-bin/www_bget?C15999",null,null,"CPD-8989",165.045964212,"L-Methionine (S)-S-oxide","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1","QEFRNWWLZKMPFJ-MFXDVPHUSA-N",0,1,0,10909908,"http://pubchem.ncbi.nlm.nih.gov/compound/10909908","chebi///metacyc","L-Methionine (S)-S-oxide///(2S)-2-amino-4-[(S)-methylsulfinyl]butanoic acid///S-OXYMETHIONINE///SCHEMBL689512///CHEBI:49031///CTK0I7831///ZINC1529567///AJ-26618///MHO///C15999///Butanoic acid, 2-amino-4-[(S)-methylsulfinyl]-, (2S)-///UNII-O74B4F6OYL component QEFRNWWLZKMPFJ-MFXDVPHUSA-N///UNII-XN1XVI4B2C component QEFRNWWLZKMPFJ-MFXDVPHUSA-N///2006-10-2///23631-84-7",null,99263,"CHEBI:49031","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49031","The (S)-oxido diastereomer of L-methionine S-oxide.","C5H11NO3S",{"$nulls":3},"InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1","QEFRNWWLZKMPFJ-MFXDVPHUSA-N",null,"C15999","http://www.genome.jp/dbget-bin/www_bget?C15999",null,null,"CPD-8989",165.045964212,"L-Methionine (S)-S-oxide","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1","QEFRNWWLZKMPFJ-MFXDVPHUSA-N",0,1,0,10909908,"http://pubchem.ncbi.nlm.nih.gov/compound/10909908","chebi///metacyc","L-Methionine (S)-S-oxide///(2S)-2-amino-4-[(S)-methylsulfinyl]butanoic acid///S-OXYMETHIONINE///SCHEMBL689512///CHEBI:49031///CTK0I7831///ZINC1529567///AJ-26618///MHO///C15999///Butanoic acid, 2-amino-4-[(S)-methylsulfinyl]-, (2S)-///UNII-O74B4F6OYL component QEFRNWWLZKMPFJ-MFXDVPHUSA-N///UNII-XN1XVI4B2C component QEFRNWWLZKMPFJ-MFXDVPHUSA-N///2006-10-2///23631-84-7",null,10302,"ND","GenotypeAN2",92960.782844,18298.8444411,5.08014498639,0.00143080316511,"166.0865@2.87",0.0143129209562,2.87]
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It is a biomarker of oxidative stress.","C5H11NO3S","HMDB02005","http://www.hmdb.ca/metabolites/HMDB02005",null,"InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N",{"$nulls":6},165.045964212,"DL-Methionine sulfoxide","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N",0,1,0,847,"http://pubchem.ncbi.nlm.nih.gov/compound/847","chebi///wikidata///hmdb","DL-Methionine sulfoxide///methionine sulfoxide///2-Amino-4-(methylsulfinyl)butanoic acid///454-41-1///Methionine, S-oxide///62697-73-8///Butanoic acid, 2-amino-4-(methylsulfinyl)-///S-oxide-methionine///Uethionine, S-oxide///dl-methioninesulfoxide///2-amino-4-methanesulfinylbutanoic acid///BUTYRIC ACID, 2-AMINO-4-(METHYLSULFINYL)-///2-Amino-4-(methylsulfinyl)butyric acid///2-amino-4-(methylsulfinyl)-Butanoate///2-amino-4-methylsulfinylbutanoic acid///2-amino-4-methylsulfinyl-butanoic acid///4241-59-2///SQ 2292///2-Amino-4-(methylsulphinyl)butyric acid///2-amino-4-(methylsulfinyl)-Butanoic acid///(1)-2-Amino-4-(methylsulphinyl)butyric acid///alpha-amino-gamma-(methylsulfinyl)-Butyric acid///S-OXYMETHIONINE///Met-SO///L-Methionine R-oxide///dl-methionine sulphoxide///L-methionine-S-sulfoxide///AC1Q4GSC///H-DL-Met(O)-OH///methionine sulfoxide, dl-///dl-methionine-dl-sulfoxide///Butanoic acid, 2-amino-4-(methylsulfinyl)-, (2R)-///bmse000397///AC1L1A5Q///AC1Q5S8J///DL-ETHIONONE SULFOXIDE///L-METHIONINE_SULFOXIDE///64430_ALDRICH///SCHEMBL995666///STOCK1N-00923///64430_FLUKA///CHEBI:49033///CTK1D2174///HMDB02005///NSC3084///QEFRNWWLZKMPFJ-UHFFFAOYSA-N///NSC 3084///NSC-3084///EINECS 207-225-5///EINECS 263-700-7",null,99262,"CHEBI:49033","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49033","The S-oxide derivative of methionine. It is a biomarker of oxidative stress.","C5H11NO3S","HMDB02005","http://www.hmdb.ca/metabolites/HMDB02005",null,"InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N",{"$nulls":6},165.045964212,"DL-Methionine sulfoxide","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N",0,1,0,847,"http://pubchem.ncbi.nlm.nih.gov/compound/847","chebi///wikidata///hmdb","DL-Methionine sulfoxide///methionine sulfoxide///2-Amino-4-(methylsulfinyl)butanoic acid///454-41-1///Methionine, S-oxide///62697-73-8///Butanoic acid, 2-amino-4-(methylsulfinyl)-///S-oxide-methionine///Uethionine, S-oxide///dl-methioninesulfoxide///2-amino-4-methanesulfinylbutanoic acid///BUTYRIC ACID, 2-AMINO-4-(METHYLSULFINYL)-///2-Amino-4-(methylsulfinyl)butyric acid///2-amino-4-(methylsulfinyl)-Butanoate///2-amino-4-methylsulfinylbutanoic acid///2-amino-4-methylsulfinyl-butanoic acid///4241-59-2///SQ 2292///2-Amino-4-(methylsulphinyl)butyric acid///2-amino-4-(methylsulfinyl)-Butanoic acid///(1)-2-Amino-4-(methylsulphinyl)butyric acid///alpha-amino-gamma-(methylsulfinyl)-Butyric acid///S-OXYMETHIONINE///Met-SO///L-Methionine R-oxide///dl-methionine sulphoxide///L-methionine-S-sulfoxide///AC1Q4GSC///H-DL-Met(O)-OH///methionine sulfoxide, dl-///dl-methionine-dl-sulfoxide///Butanoic acid, 2-amino-4-(methylsulfinyl)-, (2R)-///bmse000397///AC1L1A5Q///AC1Q5S8J///DL-ETHIONONE SULFOXIDE///L-METHIONINE_SULFOXIDE///64430_ALDRICH///SCHEMBL995666///STOCK1N-00923///64430_FLUKA///CHEBI:49033///CTK1D2174///HMDB02005///NSC3084///QEFRNWWLZKMPFJ-UHFFFAOYSA-N///NSC 3084///NSC-3084///EINECS 207-225-5///EINECS 263-700-7",null,127,"ND","GenotypeAN2",-53121672.529,14542469.1422,-3.65286472398,0.00814694369652,"166.0501@2.44",0.0495231205795,2.44]
[166,3.5357891,49011456,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(83.060813903808594, 25987.0625), (84.960594177246094, 1630607.125), (94.675018310546875, 25075.46875), (95.049957275390625, 681356.25), (102.97125244140625, 221448.53125), (107.03736877441406, 29010.318359375), (110.06072998046875, 716111.5), (122.06067657470703, 337496.84375), (123.04469299316406, 438287.375), (125.98703002929688, 30930.95703125), (134.70716857910156, 25303.923828125), (138.0555419921875, 374938.0625), (141.05525207519531, 37405.125), (142.967041015625, 169453.640625), (147.04408264160156, 32807.0), (150.01921081542969, 25406.216796875), (151.02687072753906, 378214.25), (165.04255676269531, 98268.734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PCFXPXBZUKADGY-UHNVWZDZSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.96079589374E-3,"PCFXPXBZUKADGY-UHNVWZDZSA-N",177387,null,null,"No description","C6H9NO3",{"$nulls":3},"InChI=1S/C6H9NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,7H2,1H3,(H,9,10)/t4-,5+/m1/s1","PCFXPXBZUKADGY-UHNVWZDZSA-N",{"$nulls":6},143.058243148,"Untitled","InChI=1S/C6H9NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,7H2,1H3,(H,9,10)","PCFXPXBZUKADGY-UHFFFAOYSA-N","InChI=1S/C6H9NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,7H2,1H3,(H,9,10)/t4-,5+/m1/s1","PCFXPXBZUKADGY-UHNVWZDZSA-N",0,0,0,{"$nulls":5},177387,null,null,"No description","C6H9NO3",{"$nulls":3},"InChI=1S/C6H9NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,7H2,1H3,(H,9,10)/t4-,5+/m1/s1","PCFXPXBZUKADGY-UHNVWZDZSA-N",{"$nulls":6},143.058243148,"Untitled","InChI=1S/C6H9NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,7H2,1H3,(H,9,10)","PCFXPXBZUKADGY-UHFFFAOYSA-N","InChI=1S/C6H9NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,7H2,1H3,(H,9,10)/t4-,5+/m1/s1","PCFXPXBZUKADGY-UHNVWZDZSA-N",0,0,0,{"$nulls":5},10302,"ND","GenotypeAN2",92960.782844,18298.8444411,5.08014498639,0.00143080316511,"166.0865@2.87",0.0143129209562,2.87]
[166,1.6254156,5852830.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.685344696044922, 1934.7178955078125), (53.569705963134766, 3319.487060546875), (56.665370941162109, 2189.9091796875), (61.928737640380859, 2227.4443359375), (62.196735382080078, 2768.202880859375), (65.039436340332031, 3271.23193359375), (67.055015563964844, 2774.78173828125), (69.034797668457031, 2708.9345703125), (71.632034301757812, 2293.412109375), (72.720321655273438, 2011.8878173828125), (78.034202575683594, 2012.2760009765625), (78.931381225585938, 2691.945068359375), (79.055099487304688, 2916.120361328125), (80.940498352050781, 2432.050537109375), (84.960563659667969, 152673.578125), (88.063880920410156, 2627.1298828125), (88.953407287597656, 11766.5), (90.948379516601562, 3651.812744140625), (91.054916381835938, 4525.07568359375), (95.037521362304688, 4247.6181640625), (95.04998779296875, 114931.0390625), (96.053413391113281, 3956.2685546875), (102.97092437744141, 35490.85546875), (103.05501556396484, 22920.533203125), (107.03739929199219, 5466.68212890625), (107.04981231689453, 14569.94921875), (107.90713500976562, 2998.494140625), (110.06069946289062, 128164.84375), (111.06425476074219, 3074.6220703125), (113.96400451660156, 2854.93994140625), (118.95008850097656, 20879.03515625), (119.0498046875, 19588.46875), (119.95790100097656, 11627.1904296875), (120.08138275146484, 710640.6875), (120.96533203125, 24233.068359375), (120.98143005371094, 14409.9443359375), (121.06523132324219, 2982.209228515625), (121.08492279052734, 18101.669921875), (121.97394561767578, 2592.428466796875), (122.06056976318359, 64766.5390625), (123.04468536376953, 69970.8359375), (131.04954528808594, 19803.34765625), (134.02325439453125, 3225.648681640625), (136.96083068847656, 4819.62646484375), (138.05538940429688, 58929.46875), (141.05526733398438, 14524.046875), (142.96737670898438, 5438.798828125), (147.04454040527344, 79580.765625), (148.04829406738281, 26665.712890625), (148.97695922851562, 16687.26953125), (149.02383422851562, 3907.66796875), (149.06002807617188, 3888.05029296875), (151.02694702148438, 74379.2265625), (165.04306030273438, 3435.322021484375), (165.07855224609375, 3047.350830078125), (166.05046081542969, 2558174.75)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZBYVTTSIVDYQSO-REOHCLBHSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00976235807488,"ZBYVTTSIVDYQSO-REOHCLBHSA-N",152451,"CHEBI:52794///CHEBI:58902","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52794///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58902","Zwitterionic form of beta-L-aspartylhydroxamic acid having an anionic carboxy group and a protonated amino group.///A non-proteinogenic L-alpha-amino acid that is L-asparagine hydroxylated at N-4.","C4H8N2O4","HMDB32332","http://www.hmdb.ca/metabolites/HMDB32332",null,"InChI=1S/C4H8N2O4/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","ZBYVTTSIVDYQSO-REOHCLBHSA-N",null,"C03124","http://www.genome.jp/dbget-bin/www_bget?C03124",null,null,"CPD-11551",148.048406736,"L-Asparagine, N-hydroxy-","InChI=1S/C4H8N2O4/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)","ZBYVTTSIVDYQSO-UHFFFAOYSA-N","InChI=1S/C4H8N2O4/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","ZBYVTTSIVDYQSO-REOHCLBHSA-N",0,1,0,97663,"http://pubchem.ncbi.nlm.nih.gov/compound/97663","chebi///metacyc///hmdb","L-Asparagine, N-hydroxy-///N-Hydroxy-L-asparagine///CHEMBL63902///L-Asparaginsaeure-4-hydroxyamid///CHEBI:52794///(2S)-2-amino-4-(hydroxyamino)-4-oxobutanoic acid///1955-68-6///SD4///Hydroxylated lecithin///AC1L3YZF///AC1Q5QJO///N(4)-hydroxy-L-asparagine///SCHEMBL10596071///ZINC2545150///AR-1J3025///BDBM50129194///AKOS006273241///C03124///(2S)-2-amino-3-(hydroxycarbamoyl)propanoic acid///I04-8936///(2S)-2-amino-4-(hydroxyamino)-4-oxobutanoic acidN(4)-hydroxy-L-asparagine",null,152451,"CHEBI:52794///CHEBI:58902","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52794///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58902","Zwitterionic form of beta-L-aspartylhydroxamic acid having an anionic carboxy group and a protonated amino group.///A non-proteinogenic L-alpha-amino acid that is L-asparagine hydroxylated at N-4.","C4H8N2O4","HMDB32332","http://www.hmdb.ca/metabolites/HMDB32332",null,"InChI=1S/C4H8N2O4/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","ZBYVTTSIVDYQSO-REOHCLBHSA-N",null,"C03124","http://www.genome.jp/dbget-bin/www_bget?C03124",null,null,"CPD-11551",148.048406736,"L-Asparagine, N-hydroxy-","InChI=1S/C4H8N2O4/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)","ZBYVTTSIVDYQSO-UHFFFAOYSA-N","InChI=1S/C4H8N2O4/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1","ZBYVTTSIVDYQSO-REOHCLBHSA-N",0,1,0,97663,"http://pubchem.ncbi.nlm.nih.gov/compound/97663","chebi///metacyc///hmdb","L-Asparagine, N-hydroxy-///N-Hydroxy-L-asparagine///CHEMBL63902///L-Asparaginsaeure-4-hydroxyamid///CHEBI:52794///(2S)-2-amino-4-(hydroxyamino)-4-oxobutanoic acid///1955-68-6///SD4///Hydroxylated lecithin///AC1L3YZF///AC1Q5QJO///N(4)-hydroxy-L-asparagine///SCHEMBL10596071///ZINC2545150///AR-1J3025///BDBM50129194///AKOS006273241///C03124///(2S)-2-amino-3-(hydroxycarbamoyl)propanoic acid///I04-8936///(2S)-2-amino-4-(hydroxyamino)-4-oxobutanoic acidN(4)-hydroxy-L-asparagine",null,127,"ND","GenotypeAN2",-53121672.529,14542469.1422,-3.65286472398,0.00814694369652,"166.0501@2.44",0.0495231205795,2.44]
[166,5.2993445,7447484,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.965869903564453, 9337.2587890625), (66.050262451171875, 4038.16748046875), (71.952995300292969, 6031.29296875), (83.930511474609375, 9864.861328125), (84.960548400878906, 1137398.625), (91.05487060546875, 8394.0693359375), (93.681632995605469, 5241.48388671875), (95.049827575683594, 81904.4609375), (101.02561187744141, 8431.0048828125), (102.02252960205078, 24253.78125), (102.97097015380859, 158840.234375), (102.98978424072266, 7696.96728515625), (110.06080627441406, 80305.3046875), (111.99526214599609, 9235.986328125), (119.04975128173828, 29830.12109375), (119.95140838623047, 8702.8310546875), (120.03271484375, 5793.35302734375), (120.08132934570312, 5478.4892578125), (120.98135375976562, 37447.78515625), (122.06080627441406, 47948.0), (123.04464721679688, 37063.62109375), (125.96431732177734, 9045.015625), (125.98655700683594, 41355.1640625), (138.05537414550781, 51231.5546875), (141.05458068847656, 7207.49755859375), (142.96736145019531, 131808.859375), (143.99717712402344, 43911.7265625), (147.04435729980469, 130566.890625), (148.04782104492188, 37872.83984375), (151.02664184570312, 46765.8671875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PCFXPXBZUKADGY-WHFBIAKZSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.07558261372E-3,"PCFXPXBZUKADGY-WHFBIAKZSA-N",177378,null,null,"No description","C6H9NO3",{"$nulls":3},"InChI=1S/C6H9NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,7H2,1H3,(H,9,10)/t4-,5-/m0/s1","PCFXPXBZUKADGY-WHFBIAKZSA-N",{"$nulls":6},143.058243148,"Untitled","InChI=1S/C6H9NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,7H2,1H3,(H,9,10)","PCFXPXBZUKADGY-UHFFFAOYSA-N","InChI=1S/C6H9NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,7H2,1H3,(H,9,10)/t4-,5-/m0/s1","PCFXPXBZUKADGY-WHFBIAKZSA-N",0,0,0,{"$nulls":5},177378,null,null,"No description","C6H9NO3",{"$nulls":3},"InChI=1S/C6H9NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,7H2,1H3,(H,9,10)/t4-,5-/m0/s1","PCFXPXBZUKADGY-WHFBIAKZSA-N",{"$nulls":6},143.058243148,"Untitled","InChI=1S/C6H9NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,7H2,1H3,(H,9,10)","PCFXPXBZUKADGY-UHFFFAOYSA-N","InChI=1S/C6H9NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,7H2,1H3,(H,9,10)/t4-,5-/m0/s1","PCFXPXBZUKADGY-WHFBIAKZSA-N",0,0,0,{"$nulls":5},10302,"ND","GenotypeAN2",92960.782844,18298.8444411,5.08014498639,0.00143080316511,"166.0865@2.87",0.0143129209562,2.87]
[166,5.6490238,8796945,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.367874145507812, 3685.932373046875), (56.965919494628906, 11566.9892578125), (65.137435913085938, 3944.40576171875), (69.686599731445312, 4935.2734375), (71.9530029296875, 9768.615234375), (78.856201171875, 4472.466796875), (83.930831909179688, 7979.48095703125), (84.960601806640625, 1258669.625), (91.055412292480469, 7498.93359375), (95.050041198730469, 82507.4453125), (101.02618408203125, 4550.5126953125), (101.20136260986328, 4476.32470703125), (102.02263641357422, 29512.408203125), (102.94877624511719, 4972.021484375), (102.97105407714844, 173231.625), (102.99047088623047, 6717.76904296875), (110.06094360351562, 50849.9375), (119.05007171630859, 19285.94921875), (120.03340148925781, 6306.27294921875), (120.98159027099609, 46428.41796875), (122.06089019775391, 43387.53515625), (123.04476165771484, 33229.0078125), (125.96427917480469, 6358.99755859375), (125.98696136474609, 35766.24609375), (136.34080505371094, 4510.9326171875), (138.05540466308594, 37718.8203125), (142.96755981445312, 139920.375), (143.99739074707031, 41871.01171875), (147.04463195800781, 68485.90625), (148.04791259765625, 22106.966796875), (151.02670288085938, 46236.83203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QEFRNWWLZKMPFJ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00263014972123,"QEFRNWWLZKMPFJ-UHFFFAOYSA-N",99262,"CHEBI:49033","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49033","The S-oxide derivative of methionine. It is a biomarker of oxidative stress.","C5H11NO3S","HMDB02005","http://www.hmdb.ca/metabolites/HMDB02005",null,"InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N",{"$nulls":6},165.045964212,"DL-Methionine sulfoxide","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N",0,1,0,847,"http://pubchem.ncbi.nlm.nih.gov/compound/847","chebi///wikidata///hmdb","DL-Methionine sulfoxide///methionine sulfoxide///2-Amino-4-(methylsulfinyl)butanoic acid///454-41-1///Methionine, S-oxide///62697-73-8///Butanoic acid, 2-amino-4-(methylsulfinyl)-///S-oxide-methionine///Uethionine, S-oxide///dl-methioninesulfoxide///2-amino-4-methanesulfinylbutanoic acid///BUTYRIC ACID, 2-AMINO-4-(METHYLSULFINYL)-///2-Amino-4-(methylsulfinyl)butyric acid///2-amino-4-(methylsulfinyl)-Butanoate///2-amino-4-methylsulfinylbutanoic acid///2-amino-4-methylsulfinyl-butanoic acid///4241-59-2///SQ 2292///2-Amino-4-(methylsulphinyl)butyric acid///2-amino-4-(methylsulfinyl)-Butanoic acid///(1)-2-Amino-4-(methylsulphinyl)butyric acid///alpha-amino-gamma-(methylsulfinyl)-Butyric acid///S-OXYMETHIONINE///Met-SO///L-Methionine R-oxide///dl-methionine sulphoxide///L-methionine-S-sulfoxide///AC1Q4GSC///H-DL-Met(O)-OH///methionine sulfoxide, dl-///dl-methionine-dl-sulfoxide///Butanoic acid, 2-amino-4-(methylsulfinyl)-, (2R)-///bmse000397///AC1L1A5Q///AC1Q5S8J///DL-ETHIONONE SULFOXIDE///L-METHIONINE_SULFOXIDE///64430_ALDRICH///SCHEMBL995666///STOCK1N-00923///64430_FLUKA///CHEBI:49033///CTK1D2174///HMDB02005///NSC3084///QEFRNWWLZKMPFJ-UHFFFAOYSA-N///NSC 3084///NSC-3084///EINECS 207-225-5///EINECS 263-700-7",null,99262,"CHEBI:49033","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49033","The S-oxide derivative of methionine. It is a biomarker of oxidative stress.","C5H11NO3S","HMDB02005","http://www.hmdb.ca/metabolites/HMDB02005",null,"InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N",{"$nulls":6},165.045964212,"DL-Methionine sulfoxide","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N",0,1,0,847,"http://pubchem.ncbi.nlm.nih.gov/compound/847","chebi///wikidata///hmdb","DL-Methionine sulfoxide///methionine sulfoxide///2-Amino-4-(methylsulfinyl)butanoic acid///454-41-1///Methionine, S-oxide///62697-73-8///Butanoic acid, 2-amino-4-(methylsulfinyl)-///S-oxide-methionine///Uethionine, S-oxide///dl-methioninesulfoxide///2-amino-4-methanesulfinylbutanoic acid///BUTYRIC ACID, 2-AMINO-4-(METHYLSULFINYL)-///2-Amino-4-(methylsulfinyl)butyric acid///2-amino-4-(methylsulfinyl)-Butanoate///2-amino-4-methylsulfinylbutanoic acid///2-amino-4-methylsulfinyl-butanoic acid///4241-59-2///SQ 2292///2-Amino-4-(methylsulphinyl)butyric acid///2-amino-4-(methylsulfinyl)-Butanoic acid///(1)-2-Amino-4-(methylsulphinyl)butyric acid///alpha-amino-gamma-(methylsulfinyl)-Butyric acid///S-OXYMETHIONINE///Met-SO///L-Methionine R-oxide///dl-methionine sulphoxide///L-methionine-S-sulfoxide///AC1Q4GSC///H-DL-Met(O)-OH///methionine sulfoxide, dl-///dl-methionine-dl-sulfoxide///Butanoic acid, 2-amino-4-(methylsulfinyl)-, (2R)-///bmse000397///AC1L1A5Q///AC1Q5S8J///DL-ETHIONONE SULFOXIDE///L-METHIONINE_SULFOXIDE///64430_ALDRICH///SCHEMBL995666///STOCK1N-00923///64430_FLUKA///CHEBI:49033///CTK1D2174///HMDB02005///NSC3084///QEFRNWWLZKMPFJ-UHFFFAOYSA-N///NSC 3084///NSC-3084///EINECS 207-225-5///EINECS 263-700-7",null,10302,"ND","GenotypeAN2",92960.782844,18298.8444411,5.08014498639,0.00143080316511,"166.0865@2.87",0.0143129209562,2.87]
[166,7.0238977,5561697.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.115287780761719, 2473.685791015625), (52.107288360595703, 2452.0419921875), (54.146114349365234, 2360.046142578125), (55.116020202636719, 2777.47119140625), (56.965835571289062, 3854.567626953125), (57.370265960693359, 2471.72119140625), (69.046989440917969, 2817.61083984375), (80.747177124023438, 2765.18701171875), (83.930587768554688, 6102.037109375), (84.960548400878906, 683669.25), (91.482147216796875, 3811.417724609375), (94.528465270996094, 2966.896240234375), (95.049934387207031, 33142.5234375), (101.02603149414062, 2465.11962890625), (101.54596710205078, 2545.8974609375), (102.02268218994141, 22652.865234375), (102.97097778320312, 119797.796875), (102.99004364013672, 4898.83837890625), (110.0606689453125, 41543.09375), (114.90801239013672, 2902.617919921875), (119.04974365234375, 4052.137451171875), (119.95130920410156, 6168.58056640625), (120.0811767578125, 11999.3330078125), (120.98139953613281, 29825.373046875), (121.34398651123047, 2752.84033203125), (122.060791015625, 13068.0263671875), (123.04452514648438, 16202.666015625), (125.96476745605469, 5128.7607421875), (125.97292327880859, 3584.213134765625), (125.98688507080078, 35620.20703125), (138.05506896972656, 15607.26171875), (138.99154663085938, 3313.87255859375), (142.96734619140625, 134658.671875), (143.9674072265625, 3024.21337890625), (143.99725341796875, 34217.234375), (147.04432678222656, 27546.2734375), (148.04814147949219, 4054.46240234375), (151.02650451660156, 27468.361328125), (165.98347473144531, 5322.58984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QIMBQAFHVVTXTD-WEVVVXLNSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00365108186573,"QIMBQAFHVVTXTD-WEVVVXLNSA-N",173887,null,null,"No description","C8H7NO3",{"$nulls":3},"InChI=1S/C8H7NO3/c10-7-3-1-6(2-4-7)8(11)5-9-12/h1-5,10,12H/b9-5+","QIMBQAFHVVTXTD-WEVVVXLNSA-N",{"$nulls":6},165.042593084,"Untitled","InChI=1S/C8H7NO3/c10-7-3-1-6(2-4-7)8(11)5-9-12/h1-5,10,12H","QIMBQAFHVVTXTD-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c10-7-3-1-6(2-4-7)8(11)5-9-12/h1-5,10,12H/b9-5+","QIMBQAFHVVTXTD-WEVVVXLNSA-N",0,0,0,{"$nulls":5},173887,null,null,"No description","C8H7NO3",{"$nulls":3},"InChI=1S/C8H7NO3/c10-7-3-1-6(2-4-7)8(11)5-9-12/h1-5,10,12H/b9-5+","QIMBQAFHVVTXTD-WEVVVXLNSA-N",{"$nulls":6},165.042593084,"Untitled","InChI=1S/C8H7NO3/c10-7-3-1-6(2-4-7)8(11)5-9-12/h1-5,10,12H","QIMBQAFHVVTXTD-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c10-7-3-1-6(2-4-7)8(11)5-9-12/h1-5,10,12H/b9-5+","QIMBQAFHVVTXTD-WEVVVXLNSA-N",0,0,0,{"$nulls":5},127,"ND","GenotypeAN2",-53121672.529,14542469.1422,-3.65286472398,0.00814694369652,"166.0501@2.44",0.0495231205795,2.44]
[166,7.3820348,3097009.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.540210723876953, 1710.058349609375), (53.754875183105469, 1506.66748046875), (56.965766906738281, 2985.436279296875), (60.124786376953125, 1626.8758544921875), (71.952880859375, 2465.444580078125), (72.032470703125, 1685.3568115234375), (72.649383544921875, 1758.8173828125), (77.801200866699219, 2156.74951171875), (83.930587768554688, 4403.009765625), (84.960525512695312, 369049.78125), (95.049964904785156, 26333.85546875), (101.02564239501953, 2112.64453125), (101.94135284423828, 3226.31884765625), (101.99152374267578, 2409.8603515625), (102.02274322509766, 13558.763671875), (102.94847106933594, 3982.907958984375), (102.97092437744141, 85953.3515625), (102.99030303955078, 2510.6982421875), (104.78884124755859, 1895.3734130859375), (110.06063842773438, 27472.71875), (116.74666595458984, 1862.326416015625), (118.94373321533203, 2120.20361328125), (119.04954528808594, 3207.955322265625), (119.95149993896484, 7673.14501953125), (120.03297424316406, 2262.336669921875), (120.08148193359375, 10216.380859375), (120.98139953613281, 30739.5625), (122.06058502197266, 14643.22265625), (123.04480743408203, 15071.8076171875), (124.08760070800781, 2479.1083984375), (124.95677185058594, 2733.335693359375), (125.96450042724609, 9721.0126953125), (125.98649597167969, 17109.41015625), (138.05558776855469, 13911.89453125), (141.05558776855469, 2356.956787109375), (142.96734619140625, 102089.5859375), (143.96633911132812, 5084.9990234375), (143.99729919433594, 19834.765625), (147.04446411132812, 17600.876953125), (148.04780578613281, 4304.830078125), (151.02655029296875, 13319.0107421875), (165.98384094238281, 7521.29931640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PPAXBSPBIWBREI-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00235631394583,"PPAXBSPBIWBREI-UHFFFAOYSA-N",95451,"CHEBI:2124","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2124","A furopyridine that is furo[3,4-c]pyridin-3(1H)-one substituted by a hydroxy group at position 7 and a methoxy group at position 6. It is a metabolite of vitamin B6.","C8H7NO3","HMDB04291","http://www.hmdb.ca/metabolites/HMDB04291",null,"InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3","PPAXBSPBIWBREI-UHFFFAOYSA-N",null,"C06052","http://www.genome.jp/dbget-bin/www_bget?C06052",null,null,"CPD-9028",165.042593084,"5-Pyridoxolactone","InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3","PPAXBSPBIWBREI-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3","PPAXBSPBIWBREI-UHFFFAOYSA-N",0,1,0,78300,"http://pubchem.ncbi.nlm.nih.gov/compound/78300","chebi///metacyc///hmdb","5-Pyridoxolactone///Pyracin-5///.alpha.-Pyracin///5-Pyridoxic acid lactone///7-Hydroxy-6-methylfuro[3,4-c]pyridin-3(1H)-one///Pyridoxic acid .gamma.-lactone///Pyridoxic acid, .gamma.-lactone///NSC15983///4543-56-0///CHEBI:2124///NSC41813///NSC 15983///C06052///7-hydroxy-6-methyl-1H-furo[3,4-c]pyridin-3-one///Furo(3,4-c)pyridin-3(1H)-one, 7-hydroxy-6-methyl-///Furo[3,4-c]pyridin-3(1H)-one, 7-hydroxy-6-methyl-///Furo[3, 7-hydroxy-6-methyl-///{Furo[3,4-c]pyridin-3(1H)-one,} 7-hydroxy-6-methyl-///alpha-Pyracin///a-Pyracin///4keq///AC1L2UXI///5-Pyridoxic acid g-lactone///AC1Q6HP6///Pyridoxic acid gamma-lactone///SCHEMBL12444323///HMDB04291///PPAXBSPBIWBREI-UHFFFAOYSA-N///AIDS124182///ZINC896001///AIDS-124182///AR-1H3597///NSC-15983///NSC-41813///AKOS006273289///HE144569///HE343895///7-hydroxy-6-methyl-1H-furo[4,3-d]pyridin-3-one///7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-3-one///7-Hydroxy-6-methylfuro[3,4-c]pyridin-3(1H)-one #///3-Carboxy-4-(hydroxymethyl)-5-hydroxy-6-methylpyridine lactone///5PN",null,95451,"CHEBI:2124","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2124","A furopyridine that is furo[3,4-c]pyridin-3(1H)-one substituted by a hydroxy group at position 7 and a methoxy group at position 6. It is a metabolite of vitamin B6.","C8H7NO3","HMDB04291","http://www.hmdb.ca/metabolites/HMDB04291",null,"InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3","PPAXBSPBIWBREI-UHFFFAOYSA-N",null,"C06052","http://www.genome.jp/dbget-bin/www_bget?C06052",null,null,"CPD-9028",165.042593084,"5-Pyridoxolactone","InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3","PPAXBSPBIWBREI-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3","PPAXBSPBIWBREI-UHFFFAOYSA-N",0,1,0,78300,"http://pubchem.ncbi.nlm.nih.gov/compound/78300","chebi///metacyc///hmdb","5-Pyridoxolactone///Pyracin-5///.alpha.-Pyracin///5-Pyridoxic acid lactone///7-Hydroxy-6-methylfuro[3,4-c]pyridin-3(1H)-one///Pyridoxic acid .gamma.-lactone///Pyridoxic acid, .gamma.-lactone///NSC15983///4543-56-0///CHEBI:2124///NSC41813///NSC 15983///C06052///7-hydroxy-6-methyl-1H-furo[3,4-c]pyridin-3-one///Furo(3,4-c)pyridin-3(1H)-one, 7-hydroxy-6-methyl-///Furo[3,4-c]pyridin-3(1H)-one, 7-hydroxy-6-methyl-///Furo[3, 7-hydroxy-6-methyl-///{Furo[3,4-c]pyridin-3(1H)-one,} 7-hydroxy-6-methyl-///alpha-Pyracin///a-Pyracin///4keq///AC1L2UXI///5-Pyridoxic acid g-lactone///AC1Q6HP6///Pyridoxic acid gamma-lactone///SCHEMBL12444323///HMDB04291///PPAXBSPBIWBREI-UHFFFAOYSA-N///AIDS124182///ZINC896001///AIDS-124182///AR-1H3597///NSC-15983///NSC-41813///AKOS006273289///HE144569///HE343895///7-hydroxy-6-methyl-1H-furo[4,3-d]pyridin-3-one///7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-3-one///7-Hydroxy-6-methylfuro[3,4-c]pyridin-3(1H)-one #///3-Carboxy-4-(hydroxymethyl)-5-hydroxy-6-methylpyridine lactone///5PN",null,127,"ND","GenotypeAN2",-53121672.529,14542469.1422,-3.65286472398,0.00814694369652,"166.0501@2.44",0.0495231205795,2.44]
[166,2.8552541,43685832,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.442066192626953, 21586.70703125), (54.820537567138672, 23036.6875), (67.055023193359375, 22476.953125), (75.834625244140625, 25962.94140625), (84.956062316894531, 32090.31640625), (84.960578918457031, 738893.25), (95.049911499023438, 998162.5), (96.053565979003906, 26288.986328125), (102.97071838378906, 30829.314453125), (110.06069183349609, 520264.9375), (122.060546875, 839963.1875), (123.04456329345703, 1062826.125), (134.02345275878906, 46447.65625), (138.05523681640625, 259925.59375), (141.05474853515625, 170156.34375), (142.96754455566406, 95870.7109375), (147.04421997070312, 124526.8125), (148.98271179199219, 22384.115234375), (149.04753112792969, 22655.443359375), (151.02664184570312, 254395.359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PCFXPXBZUKADGY-UHNVWZDZSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00311731405618,"PCFXPXBZUKADGY-UHNVWZDZSA-N",177387,null,null,"No description","C6H9NO3",{"$nulls":3},"InChI=1S/C6H9NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,7H2,1H3,(H,9,10)/t4-,5+/m1/s1","PCFXPXBZUKADGY-UHNVWZDZSA-N",{"$nulls":6},143.058243148,"Untitled","InChI=1S/C6H9NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,7H2,1H3,(H,9,10)","PCFXPXBZUKADGY-UHFFFAOYSA-N","InChI=1S/C6H9NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,7H2,1H3,(H,9,10)/t4-,5+/m1/s1","PCFXPXBZUKADGY-UHNVWZDZSA-N",0,0,0,{"$nulls":5},177387,null,null,"No description","C6H9NO3",{"$nulls":3},"InChI=1S/C6H9NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,7H2,1H3,(H,9,10)/t4-,5+/m1/s1","PCFXPXBZUKADGY-UHNVWZDZSA-N",{"$nulls":6},143.058243148,"Untitled","InChI=1S/C6H9NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,7H2,1H3,(H,9,10)","PCFXPXBZUKADGY-UHFFFAOYSA-N","InChI=1S/C6H9NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,7H2,1H3,(H,9,10)/t4-,5+/m1/s1","PCFXPXBZUKADGY-UHNVWZDZSA-N",0,0,0,{"$nulls":5},10302,"ND","GenotypeAN2",92960.782844,18298.8444411,5.08014498639,0.00143080316511,"166.0865@2.87",0.0143129209562,2.87]
[166,2.0184389,5194389.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.780147552490234, 2641.5390625), (63.691795349121094, 2559.0751953125), (63.92108154296875, 3575.06103515625), (67.042633056640625, 4161.35498046875), (84.960525512695312, 139583.09375), (85.813186645507812, 2844.726318359375), (88.953292846679688, 5615.82177734375), (90.948516845703125, 4186.087890625), (91.055099487304688, 6439.93115234375), (92.852127075195312, 3295.0947265625), (95.036766052246094, 5100.595703125), (95.049880981445312, 91196.3515625), (102.97096252441406, 21804.9453125), (107.03740692138672, 4224.6171875), (107.90664672851562, 3120.388916015625), (110.06065368652344, 89869.0703125), (118.94982147216797, 17776.759765625), (119.04962921142578, 19679.193359375), (119.95794677734375, 5342.42138671875), (119.96784210205078, 2896.38671875), (120.08130645751953, 181175.703125), (120.96531677246094, 23685.62109375), (120.98133850097656, 5301.19140625), (121.08476257324219, 3584.7109375), (121.96619415283203, 3995.892333984375), (122.06050109863281, 44867.00390625), (123.04447174072266, 65752.0), (131.04917907714844, 4268.0751953125), (136.07601928710938, 5353.6533203125), (136.96009826660156, 13127.078125), (138.05535888671875, 58505.171875), (139.7469482421875, 3123.2734375), (141.05499267578125, 13043.939453125), (142.96763610839844, 5957.74267578125), (147.04435729980469, 96879.8671875), (148.04832458496094, 29043.849609375), (148.075439453125, 6162.8310546875), (148.97671508789062, 11980.9228515625), (149.02389526367188, 3472.255859375), (151.02708435058594, 59861.921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PPAXBSPBIWBREI-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.007966528831,"PPAXBSPBIWBREI-UHFFFAOYSA-N",95451,"CHEBI:2124","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2124","A furopyridine that is furo[3,4-c]pyridin-3(1H)-one substituted by a hydroxy group at position 7 and a methoxy group at position 6. It is a metabolite of vitamin B6.","C8H7NO3","HMDB04291","http://www.hmdb.ca/metabolites/HMDB04291",null,"InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3","PPAXBSPBIWBREI-UHFFFAOYSA-N",null,"C06052","http://www.genome.jp/dbget-bin/www_bget?C06052",null,null,"CPD-9028",165.042593084,"5-Pyridoxolactone","InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3","PPAXBSPBIWBREI-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3","PPAXBSPBIWBREI-UHFFFAOYSA-N",0,1,0,78300,"http://pubchem.ncbi.nlm.nih.gov/compound/78300","chebi///metacyc///hmdb","5-Pyridoxolactone///Pyracin-5///.alpha.-Pyracin///5-Pyridoxic acid lactone///7-Hydroxy-6-methylfuro[3,4-c]pyridin-3(1H)-one///Pyridoxic acid .gamma.-lactone///Pyridoxic acid, .gamma.-lactone///NSC15983///4543-56-0///CHEBI:2124///NSC41813///NSC 15983///C06052///7-hydroxy-6-methyl-1H-furo[3,4-c]pyridin-3-one///Furo(3,4-c)pyridin-3(1H)-one, 7-hydroxy-6-methyl-///Furo[3,4-c]pyridin-3(1H)-one, 7-hydroxy-6-methyl-///Furo[3, 7-hydroxy-6-methyl-///{Furo[3,4-c]pyridin-3(1H)-one,} 7-hydroxy-6-methyl-///alpha-Pyracin///a-Pyracin///4keq///AC1L2UXI///5-Pyridoxic acid g-lactone///AC1Q6HP6///Pyridoxic acid gamma-lactone///SCHEMBL12444323///HMDB04291///PPAXBSPBIWBREI-UHFFFAOYSA-N///AIDS124182///ZINC896001///AIDS-124182///AR-1H3597///NSC-15983///NSC-41813///AKOS006273289///HE144569///HE343895///7-hydroxy-6-methyl-1H-furo[4,3-d]pyridin-3-one///7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-3-one///7-Hydroxy-6-methylfuro[3,4-c]pyridin-3(1H)-one #///3-Carboxy-4-(hydroxymethyl)-5-hydroxy-6-methylpyridine lactone///5PN",null,95451,"CHEBI:2124","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2124","A furopyridine that is furo[3,4-c]pyridin-3(1H)-one substituted by a hydroxy group at position 7 and a methoxy group at position 6. It is a metabolite of vitamin B6.","C8H7NO3","HMDB04291","http://www.hmdb.ca/metabolites/HMDB04291",null,"InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3","PPAXBSPBIWBREI-UHFFFAOYSA-N",null,"C06052","http://www.genome.jp/dbget-bin/www_bget?C06052",null,null,"CPD-9028",165.042593084,"5-Pyridoxolactone","InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3","PPAXBSPBIWBREI-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3","PPAXBSPBIWBREI-UHFFFAOYSA-N",0,1,0,78300,"http://pubchem.ncbi.nlm.nih.gov/compound/78300","chebi///metacyc///hmdb","5-Pyridoxolactone///Pyracin-5///.alpha.-Pyracin///5-Pyridoxic acid lactone///7-Hydroxy-6-methylfuro[3,4-c]pyridin-3(1H)-one///Pyridoxic acid .gamma.-lactone///Pyridoxic acid, .gamma.-lactone///NSC15983///4543-56-0///CHEBI:2124///NSC41813///NSC 15983///C06052///7-hydroxy-6-methyl-1H-furo[3,4-c]pyridin-3-one///Furo(3,4-c)pyridin-3(1H)-one, 7-hydroxy-6-methyl-///Furo[3,4-c]pyridin-3(1H)-one, 7-hydroxy-6-methyl-///Furo[3, 7-hydroxy-6-methyl-///{Furo[3,4-c]pyridin-3(1H)-one,} 7-hydroxy-6-methyl-///alpha-Pyracin///a-Pyracin///4keq///AC1L2UXI///5-Pyridoxic acid g-lactone///AC1Q6HP6///Pyridoxic acid gamma-lactone///SCHEMBL12444323///HMDB04291///PPAXBSPBIWBREI-UHFFFAOYSA-N///AIDS124182///ZINC896001///AIDS-124182///AR-1H3597///NSC-15983///NSC-41813///AKOS006273289///HE144569///HE343895///7-hydroxy-6-methyl-1H-furo[4,3-d]pyridin-3-one///7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-3-one///7-Hydroxy-6-methylfuro[3,4-c]pyridin-3(1H)-one #///3-Carboxy-4-(hydroxymethyl)-5-hydroxy-6-methylpyridine lactone///5PN",null,127,"ND","GenotypeAN2",-53121672.529,14542469.1422,-3.65286472398,0.00814694369652,"166.0501@2.44",0.0495231205795,2.44]
[166,4.0690711,12731340,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.148475646972656, 6573.337890625), (51.965965270996094, 5938.68212890625), (54.888473510742188, 6121.59228515625), (63.919033050537109, 7086.2646484375), (65.220176696777344, 8472.7685546875), (65.989822387695312, 6224.60546875), (79.185035705566406, 7035.11181640625), (81.797103881835938, 7095.966796875), (81.948318481445312, 7086.31787109375), (83.930587768554688, 13422.396484375), (84.960563659667969, 1396017.75), (88.281181335449219, 7890.7099609375), (95.037208557128906, 16830.171875), (95.049942016601562, 177885.015625), (102.00083160400391, 7739.09033203125), (102.02259826660156, 37668.19921875), (102.97097015380859, 196639.5), (107.03713989257812, 6927.81884765625), (110.0537109375, 13151.3984375), (110.06070709228516, 225517.609375), (119.04933929443359, 11014.0517578125), (120.03408050537109, 8385.9384765625), (120.98151397705078, 31652.75390625), (122.06037139892578, 118538.0390625), (123.04473876953125, 119620.9296875), (124.03981781005859, 14355.1650390625), (125.96524047851562, 9587.0458984375), (125.98674011230469, 53058.765625), (138.05525207519531, 128662.421875), (141.05537414550781, 14865.9384765625), (142.96751403808594, 155299.953125), (143.99714660644531, 46247.94921875), (147.04397583007812, 55719.703125), (151.02679443359375, 125800.3203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CSZTZFUEOCFFJH-YGVKFDHGSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0044550649175,"CSZTZFUEOCFFJH-YGVKFDHGSA-N",18190,{"$nulls":3},"C5H11NO3S",{"$nulls":3},"InChI=1S/C5H11NO3S/c1-2-10(9)3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1","CSZTZFUEOCFFJH-YGVKFDHGSA-N",{"$nulls":5},"CPD-9280",165.045964212,"Ethiin","InChI=1S/C5H11NO3S/c1-2-10(9)3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","CSZTZFUEOCFFJH-UHFFFAOYSA-N","InChI=1S/C5H11NO3S/c1-2-10(9)3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1","CSZTZFUEOCFFJH-YGVKFDHGSA-N",0,1,0,146416,"http://pubchem.ncbi.nlm.nih.gov/compound/146416","metacyc","Ethiin///S-Ethylcysteine sulfoxide///S-Ethyl-L-cysteine sulfoxide///3-(Ethylsulfinyl)-L-alanine///17795-08-3///Alanine, 3-(ethylsulfinyl)-///AC1L3T5N///SCHEMBL1647018///L-Alanine, 3-(ethylsulfinyl)-///CTK0A6981///AM018396///(2R)-2-amino-3-ethylsulfinylpropanoic acid///(2R)-2-AMINO-3-(ETHANESULFINYL)PROPANOIC ACID///17795-23-2",null,18190,{"$nulls":3},"C5H11NO3S",{"$nulls":3},"InChI=1S/C5H11NO3S/c1-2-10(9)3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1","CSZTZFUEOCFFJH-YGVKFDHGSA-N",{"$nulls":5},"CPD-9280",165.045964212,"Ethiin","InChI=1S/C5H11NO3S/c1-2-10(9)3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","CSZTZFUEOCFFJH-UHFFFAOYSA-N","InChI=1S/C5H11NO3S/c1-2-10(9)3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1","CSZTZFUEOCFFJH-YGVKFDHGSA-N",0,1,0,146416,"http://pubchem.ncbi.nlm.nih.gov/compound/146416","metacyc","Ethiin///S-Ethylcysteine sulfoxide///S-Ethyl-L-cysteine sulfoxide///3-(Ethylsulfinyl)-L-alanine///17795-08-3///Alanine, 3-(ethylsulfinyl)-///AC1L3T5N///SCHEMBL1647018///L-Alanine, 3-(ethylsulfinyl)-///CTK0A6981///AM018396///(2R)-2-amino-3-ethylsulfinylpropanoic acid///(2R)-2-AMINO-3-(ETHANESULFINYL)PROPANOIC ACID///17795-23-2",null,10302,"ND","GenotypeAN2",92960.782844,18298.8444411,5.08014498639,0.00143080316511,"166.0865@2.87",0.0143129209562,2.87]
[166,2.6797452,5511450.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.634662628173828, 3299.122314453125), (56.965877532958984, 9389.5068359375), (64.908042907714844, 4248.50244140625), (71.952713012695312, 8184.80126953125), (81.053749084472656, 4483.33984375), (83.930442810058594, 6460.22509765625), (84.96051025390625, 1065149.125), (94.06597900390625, 21657.3359375), (95.049835205078125, 117603.6328125), (95.9105224609375, 3954.29248046875), (102.0220947265625, 16459.001953125), (102.94901275634766, 5840.56640625), (102.97088623046875, 159931.453125), (102.98958587646484, 4212.8671875), (107.03726959228516, 6370.2138671875), (110.06068420410156, 100804.8203125), (113.20616912841797, 3912.104248046875), (115.57952117919922, 4485.982421875), (118.06582641601562, 9350.916015625), (118.94412994384766, 5233.91455078125), (119.05034637451172, 4896.23046875), (120.04488372802734, 94357.03125), (120.05274200439453, 7934.87109375), (120.08134460449219, 23903.796875), (120.98121643066406, 32847.48828125), (122.06049346923828, 68106.2109375), (123.044677734375, 86009.03125), (125.96482849121094, 6827.60498046875), (125.98654937744141, 28517.453125), (130.06547546386719, 6655.45166015625), (136.0760498046875, 61355.16796875), (137.07917785644531, 5986.92236328125), (138.05511474609375, 58980.0234375), (138.99061584472656, 4089.857177734375), (141.05487060546875, 18898.201171875), (142.96720886230469, 95954.375), (143.9971923828125, 34916.765625), (144.41070556640625, 3787.72314453125), (144.42520141601562, 4675.82421875), (147.04435729980469, 57305.46484375), (148.039306640625, 103599.515625), (148.04833984375, 7353.9423828125), (148.0762939453125, 34978.73828125), (149.07977294921875, 5220.09423828125), (151.02682495117188, 57312.77734375), (165.03851318359375, 5409.92333984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZCSKPKMAWTYOSK-WUJLRWPWSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000405116101783,"ZCSKPKMAWTYOSK-WUJLRWPWSA-N",167551,null,null,"No description","C6H9NO3",{"$nulls":3},"InChI=1S/C6H9NO3/c1-3-5(6(9)10-3)7-4(2)8/h3,5H,1-2H3,(H,7,8)/t3-,5+/m1/s1","ZCSKPKMAWTYOSK-WUJLRWPWSA-N",{"$nulls":6},143.058243148,"Untitled","InChI=1S/C6H9NO3/c1-3-5(6(9)10-3)7-4(2)8/h3,5H,1-2H3,(H,7,8)","ZCSKPKMAWTYOSK-UHFFFAOYSA-N","InChI=1S/C6H9NO3/c1-3-5(6(9)10-3)7-4(2)8/h3,5H,1-2H3,(H,7,8)/t3-,5+/m1/s1","ZCSKPKMAWTYOSK-WUJLRWPWSA-N",0,0,0,{"$nulls":5},167551,null,null,"No description","C6H9NO3",{"$nulls":3},"InChI=1S/C6H9NO3/c1-3-5(6(9)10-3)7-4(2)8/h3,5H,1-2H3,(H,7,8)/t3-,5+/m1/s1","ZCSKPKMAWTYOSK-WUJLRWPWSA-N",{"$nulls":6},143.058243148,"Untitled","InChI=1S/C6H9NO3/c1-3-5(6(9)10-3)7-4(2)8/h3,5H,1-2H3,(H,7,8)","ZCSKPKMAWTYOSK-UHFFFAOYSA-N","InChI=1S/C6H9NO3/c1-3-5(6(9)10-3)7-4(2)8/h3,5H,1-2H3,(H,7,8)/t3-,5+/m1/s1","ZCSKPKMAWTYOSK-WUJLRWPWSA-N",0,0,0,{"$nulls":5},127,"ND","GenotypeAN2",-53121672.529,14542469.1422,-3.65286472398,0.00814694369652,"166.0501@2.44",0.0495231205795,2.44]
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51059.05078125), (123.04456329345703, 68027.046875), (124.04835510253906, 4996.7470703125), (131.04963684082031, 33881.3125), (134.02218627929688, 3229.448486328125), (136.96080017089844, 4670.57568359375), (138.05534362792969, 62011.734375), (138.065673828125, 3242.54345703125), (141.05500793457031, 12241.6044921875), (142.96772766113281, 3194.530517578125), (147.04452514648438, 89669.7578125), (148.0386962890625, 2649.05810546875), (148.04823303222656, 31086.59765625), (148.97662353515625, 5395.7392578125), (149.0601806640625, 16478.685546875), (151.02665710449219, 56268.1640625), (165.04208374023438, 3249.642822265625), (166.0504150390625, 2214199.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FPBCNQQYLDBWMH-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00242771977801,"FPBCNQQYLDBWMH-UHFFFAOYSA-N",30467,{"$nulls":3},"C6H12O2S","HMDB32271","http://www.hmdb.ca/metabolites/HMDB32271",null,"InChI=1S/C6H12O2S/c1-3-8-6(7)4-5(2)9/h5,9H,3-4H2,1-2H3","FPBCNQQYLDBWMH-UHFFFAOYSA-N",{"$nulls":3},"LMFA07010863","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA07010863",null,148.055800624,"Ethyl 3-sulfanylbutanoate","InChI=1S/C6H12O2S/c1-3-8-6(7)4-5(2)9/h5,9H,3-4H2,1-2H3","FPBCNQQYLDBWMH-UHFFFAOYSA-N","InChI=1S/C6H12O2S/c1-3-8-6(7)4-5(2)9/h5,9H,3-4H2,1-2H3","FPBCNQQYLDBWMH-UHFFFAOYSA-N",0,1,0,9833996,"http://pubchem.ncbi.nlm.nih.gov/compound/9833996","lipidmaps///hmdb","Ethyl 3-sulfanylbutanoate///156472-94-5///Ethyl 3-mercaptobutanoate///SCHEMBL818904///FEMA No. 3977///CTK8H0988///3-Mercaptobutyric acid ethyl ester///3-mercaptobutanoic acid ethyl ester///3-Mercapto-butyric acid ethyl ester///AKOS010986087///NE42948///QC-4188///Butanoic acid, 3-mercapto-, ethyl 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respectively.","C5H9NO3",{"$nulls":3},"InChI=1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)","QUCHWTCTBHQQDU-UHFFFAOYSA-N",{"$nulls":5},"2-AMINO-4-OXO-PENTOATE",131.058243148,"2-Amino-4-oxopentanoic acid","InChI=1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)","QUCHWTCTBHQQDU-UHFFFAOYSA-N","InChI=1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)","QUCHWTCTBHQQDU-UHFFFAOYSA-N",0,1,0,423,"http://pubchem.ncbi.nlm.nih.gov/compound/423","chebi///metacyc","2-Amino-4-oxopentanoic acid///4-OXO-NORVALINE///2-amino-4-oxopentanoate///4-oxonorvaline///2-aminolevulinic acid///AC1Q5CG6///SCHEMBL8244///CHEBI:15914///CTK8I7594///AC1L1977///AR-1K7977///AKOS006342397///MCULE-6275652695///AM032655",null,103160,"CHEBI:57563///CHEBI:15914","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57563///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15914","Zwitterionic form of 2-amino-4-oxopentanoic acid having an anionic carboxy group and a protonated amino group.///A derivative of valeric acid having amino and oxo substituents at the 2- and 4-positions respectively.","C5H9NO3",{"$nulls":3},"InChI=1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)","QUCHWTCTBHQQDU-UHFFFAOYSA-N",{"$nulls":5},"2-AMINO-4-OXO-PENTOATE",131.058243148,"2-Amino-4-oxopentanoic acid","InChI=1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)","QUCHWTCTBHQQDU-UHFFFAOYSA-N","InChI=1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)","QUCHWTCTBHQQDU-UHFFFAOYSA-N",0,1,0,423,"http://pubchem.ncbi.nlm.nih.gov/compound/423","chebi///metacyc","2-Amino-4-oxopentanoic acid///4-OXO-NORVALINE///2-amino-4-oxopentanoate///4-oxonorvaline///2-aminolevulinic acid///AC1Q5CG6///SCHEMBL8244///CHEBI:15914///CTK8I7594///AC1L1977///AR-1K7977///AKOS006342397///MCULE-6275652695///AM032655",null,1828,"ND","GenotypeAN2",-5391012.24555,1229744.06439,-4.38384896634,3.2193683926E-3,"154.0501@2.82",0.0257527526156,2.82]
[154,2.8538762,8745492,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.484416961669922, 4223.6240234375), (53.003135681152344, 7155.75927734375), (53.039546966552734, 22054.8515625), (53.814193725585938, 3881.59423828125), (63.347972869873047, 3703.2763671875), (65.036323547363281, 7028.0888671875), (65.039535522460938, 147771.96875), (66.03472900390625, 4478.40576171875), (68.013999938964844, 22930.59765625), (68.998214721679688, 6521.30029296875), (69.070732116699219, 17421.328125), (71.941146850585938, 43498.8515625), (72.938034057617188, 145332.6875), (78.034751892089844, 32601.833984375), (78.0384521484375, 4508.16015625), (79.055023193359375, 4628.1728515625), (80.050262451171875, 35494.64453125), (81.0341796875, 4679.02294921875), (83.060943603515625, 5698.986328125), (84.081527709960938, 76967.1015625), (86.097190856933594, 240110.875), (90.948463439941406, 44224.078125), (92.050239562988281, 240602.21875), (93.021507263183594, 58682.54296875), (93.070098876953125, 5022.4794921875), (95.008255004882812, 5826.74755859375), (95.013481140136719, 134671.953125), (95.018943786621094, 5590.43212890625), (95.049934387207031, 19320.53125), (95.610763549804688, 4397.7109375), (97.03985595703125, 37064.97265625), (99.055923461914062, 8210.83984375), (100.51057434082031, 19730.759765625), (106.02840423583984, 4227.5244140625), (107.01275634765625, 5581.79833984375), (108.04500579833984, 151544.109375), (108.95906066894531, 5288.3759765625), (109.05322265625, 9009.8271484375), (109.06501007080078, 4685.5048828125), (110.03678131103516, 24317.515625), (111.044677734375, 10592.3935546875), (111.05597686767578, 54149.78515625), (112.05905914306641, 4970.1298828125), (112.07608032226562, 6849.654296875), (112.96747589111328, 36260.44921875), (113.96421813964844, 245021.046875), (123.04448699951172, 6375.98828125), (125.06034851074219, 46501.953125), (125.10740661621094, 5038.046875), (126.05546569824219, 68239.25), (126.06355285644531, 9590.9814453125), (126.09174346923828, 10779.90625), (127.12329864501953, 33247.5703125), (131.97479248046875, 89787.390625), (136.03965759277344, 1031710.875), (137.03483581542969, 28182.83203125), (137.04315185546875, 20887.443359375), (144.71661376953125, 4503.24169921875), (153.04251098632812, 4977.478515625), (153.05506896972656, 22405.79296875), (153.10260009765625, 143884.046875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BJBUEDPLEOHJGE-IMJSIDKUSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.31251724321e-08,"d":"5.31E-08"},"BJBUEDPLEOHJGE-IMJSIDKUSA-N",9536,"CHEBI:57938///CHEBI:16889","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57938///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16889","The (3S)-trans-diastereomer of 3-hydroxy-L-proline.///Zwitterionic form of trans-3-hydroxy-L-proline resulting from transfer of a proton from the carboxy to the amino group; major species at pH 7.3.","C5H9NO3","HMDB59659","http://www.hmdb.ca/metabolites/HMDB59659",null,"InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1","BJBUEDPLEOHJGE-IMJSIDKUSA-N",null,"C05147","http://www.genome.jp/dbget-bin/www_bget?C05147",null,null,"CPD-664",131.058243148,"trans-3-hydroxy-L-proline","InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)","BJBUEDPLEOHJGE-UHFFFAOYSA-N","InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1","BJBUEDPLEOHJGE-IMJSIDKUSA-N",0,1,0,440575,"http://pubchem.ncbi.nlm.nih.gov/compound/440575","chebi///wikidata///metacyc///hmdb","trans-3-hydroxy-L-proline///(2S,3S)-3-Hydroxypyrrolidine-2-carboxylic acid///4298-08-2///(3S)-3-hydroxy-L-proline///trans-L-3-Hydroxyproline///CHEMBL1233466///trans-3-Hydroxypyrrolidine-2-carboxylic acid///CHEBI:16889///ST51037618///4298-06-0///L-3-TRANS-HYDROXYPROLINE///DL-trans-Hydroxyproline///AC1L99JX///(2S,3S)-3-hydroxyproline///56244_ALDRICH///H-HYP(3)-OH///SCHEMBL114870///trans-3-Hydroxy (L)-proline///trans-3-hydroxy-(L)-proline///Proline, 3-hydroxy-, trans-///56244_FLUKA///CTK7F3128///BJBUEDPLEOHJGE-IMJSIDKUSA-N///TRANS-L-3-HYDROXY-PROLINE///ZINC4096639///BDBM50357213///AKOS006237683///AKOS007929922///PB33863///QC-5005///(2S,3S)-(-)-3-Hydroxy-L-proline///AJ-47990///AK-41099///AK129083///AM003842///EN001630///KB-206696///ST2414004///TC-164879///FT-0600254///C05147///Q-2452///(2S,3S)-3-Hydroxy-pyrrolidine-2-carboxylic acid///I14-85609///8FFC3DF8-29A2-44A6-A1DF-529FE41020F0///(2S,3S)-(-)-3-HYDROXY-2-PYRROLINECARBOXYLIC ACID",null,9536,"CHEBI:57938///CHEBI:16889","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57938///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16889","The (3S)-trans-diastereomer of 3-hydroxy-L-proline.///Zwitterionic form of trans-3-hydroxy-L-proline resulting from transfer of a proton from the carboxy to the amino group; major species at pH 7.3.","C5H9NO3","HMDB59659","http://www.hmdb.ca/metabolites/HMDB59659",null,"InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1","BJBUEDPLEOHJGE-IMJSIDKUSA-N",null,"C05147","http://www.genome.jp/dbget-bin/www_bget?C05147",null,null,"CPD-664",131.058243148,"trans-3-hydroxy-L-proline","InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)","BJBUEDPLEOHJGE-UHFFFAOYSA-N","InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1","BJBUEDPLEOHJGE-IMJSIDKUSA-N",0,1,0,440575,"http://pubchem.ncbi.nlm.nih.gov/compound/440575","chebi///wikidata///metacyc///hmdb","trans-3-hydroxy-L-proline///(2S,3S)-3-Hydroxypyrrolidine-2-carboxylic acid///4298-08-2///(3S)-3-hydroxy-L-proline///trans-L-3-Hydroxyproline///CHEMBL1233466///trans-3-Hydroxypyrrolidine-2-carboxylic acid///CHEBI:16889///ST51037618///4298-06-0///L-3-TRANS-HYDROXYPROLINE///DL-trans-Hydroxyproline///AC1L99JX///(2S,3S)-3-hydroxyproline///56244_ALDRICH///H-HYP(3)-OH///SCHEMBL114870///trans-3-Hydroxy (L)-proline///trans-3-hydroxy-(L)-proline///Proline, 3-hydroxy-, trans-///56244_FLUKA///CTK7F3128///BJBUEDPLEOHJGE-IMJSIDKUSA-N///TRANS-L-3-HYDROXY-PROLINE///ZINC4096639///BDBM50357213///AKOS006237683///AKOS007929922///PB33863///QC-5005///(2S,3S)-(-)-3-Hydroxy-L-proline///AJ-47990///AK-41099///AK129083///AM003842///EN001630///KB-206696///ST2414004///TC-164879///FT-0600254///C05147///Q-2452///(2S,3S)-3-Hydroxy-pyrrolidine-2-carboxylic acid///I14-85609///8FFC3DF8-29A2-44A6-A1DF-529FE41020F0///(2S,3S)-(-)-3-HYDROXY-2-PYRROLINECARBOXYLIC ACID",null,1345,"ND","GenotypeAN2",-3574321.31905,1463629.68439,-2.4420940332,0.0446216758222,"154.0501@2.91",0.154441930622,2.91]
[154,1.7272668,1915207.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.941024780273438, 3302.873046875), (55.935447692871094, 328811.5), (56.935939788818359, 3785.3095703125), (65.039451599121094, 8546.0712890625), (67.05517578125, 3262.01025390625), (68.943618774414062, 4678.8173828125), (69.034286499023438, 8375.8203125), (69.070686340332031, 2104.204833984375), (70.029808044433594, 2523.980224609375), (70.562179565429688, 1880.107177734375), (70.949851989746094, 1682.125244140625), (71.930267333984375, 24186.87109375), (72.938034057617188, 104570.2890625), (73.945823669433594, 10507.279296875), (74.097282409667969, 2197.135009765625), (80.050384521484375, 2145.601318359375), (83.061332702636719, 3007.626953125), (83.765876770019531, 2008.04736328125), (83.930610656738281, 2660.280029296875), (84.081649780273438, 19646.212890625), (85.029014587402344, 2190.708740234375), (86.097305297851562, 34677.1171875), (88.848213195800781, 1994.75927734375), (89.940589904785156, 46242.8125), (90.948486328125, 155190.1875), (91.9490966796875, 2638.3076171875), (93.034347534179688, 3926.7724609375), (95.086334228515625, 2427.28857421875), (97.008644104003906, 19292.6875), (97.040443420410156, 12563.5498046875), (99.003868103027344, 8260.927734375), (102.94911956787109, 1944.1434326171875), (105.93538665771484, 69225.6953125), (106.94290924072266, 2400.578857421875), (106.99251556396484, 2420.208740234375), (107.95108795166016, 195205.421875), (108.95884704589844, 35712.19140625), (111.03214263916016, 35364.5625), (111.04433441162109, 20224.1640625), (111.05589294433594, 25215.828125), (112.03976440429688, 2829.55615234375), (112.04776763916016, 2277.88720703125), (112.05978393554688, 2721.297607421875), (113.96469879150391, 9288.9990234375), (117.93538665771484, 19298.82421875), (117.94575500488281, 2565.30419921875), (118.94315338134766, 16698.763671875), (119.95135498046875, 3305.294189453125), (123.94577026367188, 48044.625), (125.00295257568359, 10646.5966796875), (125.02371978759766, 3688.224609375), (125.06034851074219, 12142.9482421875), (125.09651947021484, 1979.4774169921875), (125.10741424560547, 2408.03955078125), (125.96147155761719, 256872.734375), (126.05542755126953, 211506.34375), (126.96249389648438, 2222.45361328125), (127.03907012939453, 2416.9404296875), (127.05843353271484, 2886.4609375), (128.95111083984375, 4199.80224609375), (131.95103454589844, 3057.7060546875), (135.94575500488281, 688527.9375), (136.03959655761719, 3682.933349609375), (136.94558715820312, 6517.5205078125), (136.95449829101562, 6535.6435546875), (139.06277465820312, 3917.741455078125), (140.04753112792969, 3528.054931640625), (149.9620361328125, 3804.130615234375), (153.03898620605469, 2164.5869140625), (153.05491638183594, 4823.1806640625), (153.09164428710938, 2798.718994140625), (153.10267639160156, 57593.83203125), (153.95631408691406, 447766.40625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PMMYEEVYMWASQN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.28641909267e-06,"d":"5.29E-06"},"PMMYEEVYMWASQN-UHFFFAOYSA-N",94838,"CHEBI:63137///CHEBI:62978///CHEBI:20392","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63137///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:62978///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:20392","A monohydroxyproline where the hydroxy group is located at the 4-position. It is found in  fibrillar collagen.///The alpha-amino-acid anion formed by loss of a proton from the carboxy group of 4-hydroxyproline.///The amino acid zwitterion formed from 4-hydroxyproline.","C5H9NO3","HMDB36576","http://www.hmdb.ca/metabolites/HMDB36576",null,"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)","PMMYEEVYMWASQN-UHFFFAOYSA-N",{"$nulls":6},131.058243148,"4-hydroxyproline","InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)","PMMYEEVYMWASQN-UHFFFAOYSA-N","InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)","PMMYEEVYMWASQN-UHFFFAOYSA-N",0,1,0,825,"http://pubchem.ncbi.nlm.nih.gov/compound/825","msmls///chebi///hmdb","4-hydroxyproline///4-hydroxypyrrolidine-2-carboxylic acid///1-Hydroxy-L-proline///CHEBI:20392///PMMYEEVYMWASQN-UHFFFAOYSA-N///(2S,4S)-4-hydroxypyrrolidine-2-carboxylicacid///cis-Hydroxyproline///L-Allohydroxyproline///cis-4-hydroxyproline///allo-L-Hydroxyproline///4-Hydroxy-L-proline///Proline, 4-hydroxy-///49761-17-3///L -4-Hydroxy-2-pyrrolidine-carboxylic acid///allo-4-Hydroxy-L-proline///L-Proline, allo-hydroxy-///L-Proline, 4-hydroxy-, trans-///L-Proline, 4-hydroxy-, (4R)-///L-Proline, 4-hydroxy-, (4S)-///MFCD00064319///D-Proline, cis-///L-Proline, cis-///6912-67-0///4Hyp///4-Hydroxyproline #///Poly(l-Hydroxyproline)///ACMC-209gms///ACMC-209ktb///ACMC-209mwi///AC1Q5UFT///AC1L1A3W///SCHEMBL22792///CHEMBL1213475///CTK4J1656///BB_SC-9426///Pyrrolidin-4-ol-2-carboxylic acid///147028-80-6///30724-02-8///ALBB-006175///AN-788///AN-791///AN-923///AR-1G2877///BBL001541///HTS001320///NSC122285///NSC206273///NSC206274///NSC206304///NSC524341",null,94838,"CHEBI:63137///CHEBI:62978///CHEBI:20392","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63137///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:62978///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:20392","A monohydroxyproline where the hydroxy group is located at the 4-position. It is found in  fibrillar collagen.///The alpha-amino-acid anion formed by loss of a proton from the carboxy group of 4-hydroxyproline.///The amino acid zwitterion formed from 4-hydroxyproline.","C5H9NO3","HMDB36576","http://www.hmdb.ca/metabolites/HMDB36576",null,"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)","PMMYEEVYMWASQN-UHFFFAOYSA-N",{"$nulls":6},131.058243148,"4-hydroxyproline","InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)","PMMYEEVYMWASQN-UHFFFAOYSA-N","InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)","PMMYEEVYMWASQN-UHFFFAOYSA-N",0,1,0,825,"http://pubchem.ncbi.nlm.nih.gov/compound/825","msmls///chebi///hmdb","4-hydroxyproline///4-hydroxypyrrolidine-2-carboxylic acid///1-Hydroxy-L-proline///CHEBI:20392///PMMYEEVYMWASQN-UHFFFAOYSA-N///(2S,4S)-4-hydroxypyrrolidine-2-carboxylicacid///cis-Hydroxyproline///L-Allohydroxyproline///cis-4-hydroxyproline///allo-L-Hydroxyproline///4-Hydroxy-L-proline///Proline, 4-hydroxy-///49761-17-3///L -4-Hydroxy-2-pyrrolidine-carboxylic acid///allo-4-Hydroxy-L-proline///L-Proline, allo-hydroxy-///L-Proline, 4-hydroxy-, trans-///L-Proline, 4-hydroxy-, (4R)-///L-Proline, 4-hydroxy-, (4S)-///MFCD00064319///D-Proline, cis-///L-Proline, cis-///6912-67-0///4Hyp///4-Hydroxyproline #///Poly(l-Hydroxyproline)///ACMC-209gms///ACMC-209ktb///ACMC-209mwi///AC1Q5UFT///AC1L1A3W///SCHEMBL22792///CHEMBL1213475///CTK4J1656///BB_SC-9426///Pyrrolidin-4-ol-2-carboxylic acid///147028-80-6///30724-02-8///ALBB-006175///AN-788///AN-791///AN-923///AR-1G2877///BBL001541///HTS001320///NSC122285///NSC206273///NSC206274///NSC206304///NSC524341",null,1345,"ND","GenotypeAN2",-3574321.31905,1463629.68439,-2.4420940332,0.0446216758222,"154.0501@2.91",0.154441930622,2.91]
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4-(dimethylamino)-///AC1L26AT///SCHEMBL167901///CHEBI:38898///CTK0E1317///MOXBCYIWIODTKI-UHFFFAOYSA-///ZINC4558799///OR237344///InChI=1/C8H10N3/c1-11(2)8-5-3-7(10-9)4-6-8/h3-6H,1-2H3/q+1///19262-85-2",null,75971,"CHEBI:38898///CHEBI:35095","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38898///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35095",null,"C8H10N3+",{"$nulls":3},"InChI=1S/C8H10N3/c1-11(2)8-5-3-7(10-9)4-6-8/h3-6H,1-2H3/q+1","MOXBCYIWIODTKI-UHFFFAOYSA-N",null,"C13681","http://www.genome.jp/dbget-bin/www_bget?C13681",{"$nulls":3},148.08692374,"4-(dimethylamino)benzenediazonium","InChI=1S/C8H10N3/c1-11(2)8-5-3-7(10-9)4-6-8/h3-6H,1-2H3/q+1","MOXBCYIWIODTKI-UHFFFAOYSA-N","InChI=1S/C8H10N3/c1-11(2)8-5-3-7(10-9)4-6-8/h3-6H,1-2H3/q+1","MOXBCYIWIODTKI-UHFFFAOYSA-N",0,1,1,66849,"http://pubchem.ncbi.nlm.nih.gov/compound/66849","chebi","4-(dimethylamino)benzenediazonium///Benzenediazonium, 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5886.47412109375), (138.54119873046875, 15584.5205078125), (139.03913879394531, 754189.0), (140.04255676269531, 25700.4375), (145.46774291992188, 27653.04296875), (146.96162414550781, 51186.703125), (146.981689453125, 18912.375), (147.54647827148438, 19026.87109375), (147.96150207519531, 3030.380615234375), (148.01852416992188, 49806.07421875), (148.97720336914062, 759108.75), (153.06582641601562, 26715.00390625), (155.03353881835938, 5127.75732421875), (155.05744934082031, 3011.752685546875), (159.96954345703125, 6982.39794921875), (170.05819702148438, 9453.4609375), (170.08230590820312, 3851.432373046875), (170.09588623046875, 24920.669921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PIIZYNQECPTVEO-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0127553518683,"PIIZYNQECPTVEO-UHFFFAOYSA-N",93710,"CHEBI:38683","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38683","A C-nitro compound in which the nitro group is attached at C-4 of m-cresol.","C7H7NO3",{"$nulls":3},"InChI=1S/C7H7NO3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3","PIIZYNQECPTVEO-UHFFFAOYSA-N",{"$nulls":5},"CPD-9140",153.042593084,"3-Methyl-4-nitrophenol","InChI=1S/C7H7NO3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3","PIIZYNQECPTVEO-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3","PIIZYNQECPTVEO-UHFFFAOYSA-N",0,1,0,17412,"http://pubchem.ncbi.nlm.nih.gov/compound/17412","chebi///metacyc","3-Methyl-4-nitrophenol///2581-34-2///4-Nitro-m-cresol///4-Nitro-3-cresol///4-Nitro-3-methylphenol///2-Nitro-5-hydroxytoluene///5-Hydroxy-2-nitrotoluene///4-Nitro-5-methylphenol///Phenol, 3-methyl-4-nitro-///m-Cresol, 4-nitro-///P-NITRO-M-CRESOL///4-Nitro-1-hydroxy-3-methylbenzene///3-methyl-4-nitro-phenol///NSC 69190///4-NITRO-META-CRESOL///PIIZYNQECPTVEO-UHFFFAOYSA-N///EINECS 219-952-5///MFCD00007333///BRN 1868105///AI3-19030///3-Methyl-4-nitrophenol (4-Nitro-m-cresol)///NSC69190///p-Nitro-m-methylphenol///PubChem21648///ACMC-209gmn///5-Methyl-4-nitrophenol///MET678B_SUPELCO///WLN: WNR DQ B1///AC1L29YH///M62654_ALDRICH///KSC493C0N///SCHEMBL214252///UNII-2CC94832EU///CHEBI:38683///CTK3J3106///OTAVA-BB 1023289///2CC94832EU///BB_SC-7126///LABOTEST-BB LTBB004358///ACT00837///2666-76-4 (hydrochloride salt)///ANW-25821///BBL011500///LABOTEST-BB LT03378993///NSC-69190///SBB058858///STL146612///ZINC19230181///AKOS000121313///AC-7840",null,93710,"CHEBI:38683","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38683","A C-nitro compound in which the nitro group is attached at C-4 of m-cresol.","C7H7NO3",{"$nulls":3},"InChI=1S/C7H7NO3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3","PIIZYNQECPTVEO-UHFFFAOYSA-N",{"$nulls":5},"CPD-9140",153.042593084,"3-Methyl-4-nitrophenol","InChI=1S/C7H7NO3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3","PIIZYNQECPTVEO-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3","PIIZYNQECPTVEO-UHFFFAOYSA-N",0,1,0,17412,"http://pubchem.ncbi.nlm.nih.gov/compound/17412","chebi///metacyc","3-Methyl-4-nitrophenol///2581-34-2///4-Nitro-m-cresol///4-Nitro-3-cresol///4-Nitro-3-methylphenol///2-Nitro-5-hydroxytoluene///5-Hydroxy-2-nitrotoluene///4-Nitro-5-methylphenol///Phenol, 3-methyl-4-nitro-///m-Cresol, 4-nitro-///P-NITRO-M-CRESOL///4-Nitro-1-hydroxy-3-methylbenzene///3-methyl-4-nitro-phenol///NSC 69190///4-NITRO-META-CRESOL///PIIZYNQECPTVEO-UHFFFAOYSA-N///EINECS 219-952-5///MFCD00007333///BRN 1868105///AI3-19030///3-Methyl-4-nitrophenol (4-Nitro-m-cresol)///NSC69190///p-Nitro-m-methylphenol///PubChem21648///ACMC-209gmn///5-Methyl-4-nitrophenol///MET678B_SUPELCO///WLN: WNR DQ B1///AC1L29YH///M62654_ALDRICH///KSC493C0N///SCHEMBL214252///UNII-2CC94832EU///CHEBI:38683///CTK3J3106///OTAVA-BB 1023289///2CC94832EU///BB_SC-7126///LABOTEST-BB LTBB004358///ACT00837///2666-76-4 (hydrochloride salt)///ANW-25821///BBL011500///LABOTEST-BB LT03378993///NSC-69190///SBB058858///STL146612///ZINC19230181///AKOS000121313///AC-7840",null,7227,"ND","GenotypeAN2",-340301.305625,120711.438327,-2.81913056743,0.0258054461476,"171.0654@3.01",0.107209533086,3.01]
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0.00054857990946]",3.91906349306E-4,"JTZWVKUZBNHSSW-UHFFFAOYSA-N",57752,{"$nulls":3},"C10H12O","HMDB33382","http://www.hmdb.ca/metabolites/HMDB33382",null,"InChI=1S/C10H12O/c1-8-3-5-10(6-4-8)9(2)7-11/h3-7,9H,1-2H3","JTZWVKUZBNHSSW-UHFFFAOYSA-N",{"$nulls":6},148.088815004,"2-(4-methylphenyl)propanal","InChI=1S/C10H12O/c1-8-3-5-10(6-4-8)9(2)7-11/h3-7,9H,1-2H3","JTZWVKUZBNHSSW-UHFFFAOYSA-N","InChI=1S/C10H12O/c1-8-3-5-10(6-4-8)9(2)7-11/h3-7,9H,1-2H3","JTZWVKUZBNHSSW-UHFFFAOYSA-N",0,1,0,60990,"http://pubchem.ncbi.nlm.nih.gov/compound/60990","hmdb","2-(4-methylphenyl)propanal///99-72-9///2-p-Tolylpropanal///2-(p-Tolyl)propanal///2-(p-Tolyl)propionaldehyde///2-(p-Tolyl)propionic aldehyde///FEMA No. 3078///2-(4'-Methylphenyl)-propanal///Propionaldehyde, 2-(p-tolyl)-///2-(p-Methylphenyl)propionaldehyde///2-(4-Methylphenyl)propionaldehyde///alpha,4-Dimethylbenzeneacetaldehyde///EINECS 202-782-0///Benzeneacetaldehyde, alpha,4-dimethyl-///Methyl-alpha-methylphenylacetaldehyde, p-///AI3-03939///2-p-tolylpropionaldehyde///AC1L1UAX///AC1Q1QVC///2-P-Tolyl-Propionaldehyde///Fema 3078///2-(p-tolyl)-propionaldehyde///SCHEMBL1532439///JTZWVKUZBNHSSW-UHFFFAOYSA-N///Benzeneacetaldehyde, ?,4-dimethyl-///AKOS006229719///LS-3128///BC600219///KB-51857///OR033850///OR106236///BENZENEACETALDEHYDE, .ALPHA.,4-DIMETHYL-///I01-7890///F8885-0697///33596-66-6",null,57752,{"$nulls":3},"C10H12O","HMDB33382","http://www.hmdb.ca/metabolites/HMDB33382",null,"InChI=1S/C10H12O/c1-8-3-5-10(6-4-8)9(2)7-11/h3-7,9H,1-2H3","JTZWVKUZBNHSSW-UHFFFAOYSA-N",{"$nulls":6},148.088815004,"2-(4-methylphenyl)propanal","InChI=1S/C10H12O/c1-8-3-5-10(6-4-8)9(2)7-11/h3-7,9H,1-2H3","JTZWVKUZBNHSSW-UHFFFAOYSA-N","InChI=1S/C10H12O/c1-8-3-5-10(6-4-8)9(2)7-11/h3-7,9H,1-2H3","JTZWVKUZBNHSSW-UHFFFAOYSA-N",0,1,0,60990,"http://pubchem.ncbi.nlm.nih.gov/compound/60990","hmdb","2-(4-methylphenyl)propanal///99-72-9///2-p-Tolylpropanal///2-(p-Tolyl)propanal///2-(p-Tolyl)propionaldehyde///2-(p-Tolyl)propionic aldehyde///FEMA No. 3078///2-(4'-Methylphenyl)-propanal///Propionaldehyde, 2-(p-tolyl)-///2-(p-Methylphenyl)propionaldehyde///2-(4-Methylphenyl)propionaldehyde///alpha,4-Dimethylbenzeneacetaldehyde///EINECS 202-782-0///Benzeneacetaldehyde, alpha,4-dimethyl-///Methyl-alpha-methylphenylacetaldehyde, p-///AI3-03939///2-p-tolylpropionaldehyde///AC1L1UAX///AC1Q1QVC///2-P-Tolyl-Propionaldehyde///Fema 3078///2-(p-tolyl)-propionaldehyde///SCHEMBL1532439///JTZWVKUZBNHSSW-UHFFFAOYSA-N///Benzeneacetaldehyde, ?,4-dimethyl-///AKOS006229719///LS-3128///BC600219///KB-51857///OR033850///OR106236///BENZENEACETALDEHYDE, .ALPHA.,4-DIMETHYL-///I01-7890///F8885-0697///33596-66-6",null,4644,"ND","GenotypeAN2",-352547.78765,148945.675955,-2.36695550501,0.0498288410161,"171.0653@2.92",0.167427759291,2.92]
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(71.050201416015625, 2462.479248046875), (72.045394897460938, 57839.47265625), (72.938102722167969, 1999.6568603515625), (79.841972351074219, 1923.895751953125), (83.049942016601562, 18560.318359375), (83.086463928222656, 14143.5830078125), (84.045097351074219, 4223.23779296875), (84.081962585449219, 2733.692626953125), (84.960586547851562, 10423.63671875), (86.316497802734375, 1983.626220703125), (88.908668518066406, 1825.822998046875), (88.953384399414062, 7763.89892578125), (89.071800231933594, 84232.265625), (89.940628051757812, 15270.1689453125), (93.034217834472656, 10346.3525390625), (93.057945251464844, 2370.4775390625), (97.029342651367188, 2086.0888671875), (107.9510498046875, 24538.748046875), (111.00849914550781, 13574.4736328125), (111.04472351074219, 182330.96875), (121.02925872802734, 2545.814697265625), (121.04010009765625, 3405.248046875), (125.02406311035156, 8396.689453125), (125.96129608154297, 23883.82421875), (130.01654052734375, 2186.15380859375), (130.96688842773438, 33601.51953125), (139.00361633300781, 17656.599609375), (139.0394287109375, 432388.40625), (140.04307556152344, 11885.5615234375), (141.96977233886719, 3036.6650390625), (143.92744445800781, 2914.944580078125), (146.96186828613281, 2232.61083984375), (148.97744750976562, 109231.25), (153.06646728515625, 10668.552734375), (155.03396606445312, 3455.180908203125), (157.01393127441406, 3550.714111328125), (170.05734252929688, 10795.0732421875), (170.0966796875, 27679.59765625), (171.02960205078125, 18452.455078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UMKXSOXZAXIOPJ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000314932819297,"UMKXSOXZAXIOPJ-UHFFFAOYSA-N",122482,"CHEBI:34448","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34448","A member of the class tetralins that is 1,2,3,4-tetrahydronaphthalene which is substituted at position 6 by a hydroxy group.","C10H12O",{"$nulls":3},"InChI=1S/C10H12O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h5-7,11H,1-4H2","UMKXSOXZAXIOPJ-UHFFFAOYSA-N",null,"C14309","http://www.genome.jp/dbget-bin/www_bget?C14309",{"$nulls":3},148.088815004,"5,6,7,8-Tetrahydro-2-naphthol","InChI=1S/C10H12O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h5-7,11H,1-4H2","UMKXSOXZAXIOPJ-UHFFFAOYSA-N","InChI=1S/C10H12O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h5-7,11H,1-4H2","UMKXSOXZAXIOPJ-UHFFFAOYSA-N",0,1,0,14305,"http://pubchem.ncbi.nlm.nih.gov/compound/14305","chebi","5,6,7,8-Tetrahydro-2-naphthol///1125-78-6///6-Tetralinol///6-Hydroxytetralin///5,6,7,8-tetrahydronaphthalen-2-ol///2-Naphthalenol, 5,6,7,8-tetrahydro-///5,6,7,8-Tetrahydro-beta-naphthol///5,6,7,8-Tetrahydro-2-hydroxynaphthalene///ac-beta-Tetralol///2-hydroxy-5,6,7,8-tetrahydronaphthalene///2-NAPHTHOL, 5,6,7,8-TETRAHYDRO-///NSC 65604///5,6,7,8-Tetrahydro-2-naphthalenol///Tetrahydro-.beta.-naphthol///UMKXSOXZAXIOPJ-UHFFFAOYSA-N///EINECS 214-410-4///5,6,7,8-tetrahydro-naphthalen-2-ol///6-hydroxy-1,2,3,4-tetrahydronaphthalene///AI3-12064///5,6,7,8-Tetrahydro-2-napthol///21664-09-5///tetralin-6-ol///Tetralol (Related)///PubChem15404///ACMC-2099fh///UNII-TMR02I7N8S///AC1L23JY///AC1Q78ZT///NCIOpen2_000029///TMR02I7N8S///CCRIS 717///SCHEMBL281925///180459_ALDRICH///5,7,8-Tetrahydro-2-naphthol///Jsp000969///2-Naphthol,6,7,8-tetrahydro-///CHEBI:34448///5,6,7,8-tetrahydronaphth-2-ol///NSC65604///ZINC3861315///2-Naphthalenol,6,7,8-tetrahydro-///5,6,7,8-tetrahydronapthalen-2-ol///5,7,8-Tetrahydro-.beta.-naphthol///ANW-16491///MFCD00001738///NSC-65604///AKOS000430785///5,6,7,8-Tetrahydro-.beta.-naphthol///5,7,8-Tetrahydro-2-hydroxynaphthalene///CL23137",null,122482,"CHEBI:34448","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34448","A member of the class tetralins that is 1,2,3,4-tetrahydronaphthalene which is substituted at position 6 by a hydroxy group.","C10H12O",{"$nulls":3},"InChI=1S/C10H12O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h5-7,11H,1-4H2","UMKXSOXZAXIOPJ-UHFFFAOYSA-N",null,"C14309","http://www.genome.jp/dbget-bin/www_bget?C14309",{"$nulls":3},148.088815004,"5,6,7,8-Tetrahydro-2-naphthol","InChI=1S/C10H12O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h5-7,11H,1-4H2","UMKXSOXZAXIOPJ-UHFFFAOYSA-N","InChI=1S/C10H12O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h5-7,11H,1-4H2","UMKXSOXZAXIOPJ-UHFFFAOYSA-N",0,1,0,14305,"http://pubchem.ncbi.nlm.nih.gov/compound/14305","chebi","5,6,7,8-Tetrahydro-2-naphthol///1125-78-6///6-Tetralinol///6-Hydroxytetralin///5,6,7,8-tetrahydronaphthalen-2-ol///2-Naphthalenol, 5,6,7,8-tetrahydro-///5,6,7,8-Tetrahydro-beta-naphthol///5,6,7,8-Tetrahydro-2-hydroxynaphthalene///ac-beta-Tetralol///2-hydroxy-5,6,7,8-tetrahydronaphthalene///2-NAPHTHOL, 5,6,7,8-TETRAHYDRO-///NSC 65604///5,6,7,8-Tetrahydro-2-naphthalenol///Tetrahydro-.beta.-naphthol///UMKXSOXZAXIOPJ-UHFFFAOYSA-N///EINECS 214-410-4///5,6,7,8-tetrahydro-naphthalen-2-ol///6-hydroxy-1,2,3,4-tetrahydronaphthalene///AI3-12064///5,6,7,8-Tetrahydro-2-napthol///21664-09-5///tetralin-6-ol///Tetralol (Related)///PubChem15404///ACMC-2099fh///UNII-TMR02I7N8S///AC1L23JY///AC1Q78ZT///NCIOpen2_000029///TMR02I7N8S///CCRIS 717///SCHEMBL281925///180459_ALDRICH///5,7,8-Tetrahydro-2-naphthol///Jsp000969///2-Naphthol,6,7,8-tetrahydro-///CHEBI:34448///5,6,7,8-tetrahydronaphth-2-ol///NSC65604///ZINC3861315///2-Naphthalenol,6,7,8-tetrahydro-///5,6,7,8-tetrahydronapthalen-2-ol///5,7,8-Tetrahydro-.beta.-naphthol///ANW-16491///MFCD00001738///NSC-65604///AKOS000430785///5,6,7,8-Tetrahydro-.beta.-naphthol///5,7,8-Tetrahydro-2-hydroxynaphthalene///CL23137",null,4644,"ND","GenotypeAN2",-352547.78765,148945.675955,-2.36695550501,0.0498288410161,"171.0653@2.92",0.167427759291,2.92]
[179,2.976213,21815662,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039390563964844, 397572.3125), (56.965827941894531, 192514.578125), (65.039360046386719, 141437.0), (67.055046081542969, 147783.015625), (68.240577697753906, 86226.34375), (73.443069458007812, 95428.296875), (79.042503356933594, 103008.8515625), (90.03436279296875, 124495.4375), (92.026290893554688, 116203.78125), (95.049766540527344, 6296806.0), (96.053108215332031, 866733.8125), (107.03704833984375, 1027418.1875), (108.03998565673828, 111878.6015625), (108.05770874023438, 166144.0), (118.12221527099609, 89710.1484375), (119.037353515625, 93406.5546875), (121.06391906738281, 82764.5703125), (122.06036376953125, 2745473.75), (123.04431915283203, 762080.9375), (123.06404876708984, 765605.0625), (124.08041381835938, 83191.3203125), (135.03167724609375, 4682026.5), (135.51783752441406, 512713.15625), (136.0347900390625, 743905.25), (141.05447387695312, 818616.9375), (142.05818176269531, 93160.703125), (144.52325439453125, 924788.8125), (147.02569580078125, 168592.859375), (150.05517578125, 15342517.0), (151.04747009277344, 154955.15625), (151.05876159667969, 3933411.0), (178.05015563964844, 3967156.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MFBYPDKTAJXHNI-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",5.09259689151E-3,"MFBYPDKTAJXHNI-UHFFFAOYSA-N",73548,{"$nulls":3},"C5H10N2O3S","HMDB28838","http://www.hmdb.ca/metabolites/HMDB28838",null,"InChI=1S/C5H10N2O3S/c6-1-4(8)7-3(2-11)5(9)10/h3,11H,1-2,6H2,(H,7,8)(H,9,10)","MFBYPDKTAJXHNI-UHFFFAOYSA-N",{"$nulls":6},178.04121318,"Gly-Cys","InChI=1S/C5H10N2O3S/c6-1-4(8)7-3(2-11)5(9)10/h3,11H,1-2,6H2,(H,7,8)(H,9,10)","MFBYPDKTAJXHNI-UHFFFAOYSA-N","InChI=1S/C5H10N2O3S/c6-1-4(8)7-3(2-11)5(9)10/h3,11H,1-2,6H2,(H,7,8)(H,9,10)","MFBYPDKTAJXHNI-UHFFFAOYSA-N",0,1,0,22342009,"http://pubchem.ncbi.nlm.nih.gov/compound/22342009","hmdb","Gly-Cys///SCHEMBL1983976///MFBYPDKTAJXHNI-UHFFFAOYSA-N///Gc///AM025970///2-(2-AMINOACETAMIDO)-3-SULFANYLPROPANOIC ACID",null,73548,{"$nulls":3},"C5H10N2O3S","HMDB28838","http://www.hmdb.ca/metabolites/HMDB28838",null,"InChI=1S/C5H10N2O3S/c6-1-4(8)7-3(2-11)5(9)10/h3,11H,1-2,6H2,(H,7,8)(H,9,10)","MFBYPDKTAJXHNI-UHFFFAOYSA-N",{"$nulls":6},178.04121318,"Gly-Cys","InChI=1S/C5H10N2O3S/c6-1-4(8)7-3(2-11)5(9)10/h3,11H,1-2,6H2,(H,7,8)(H,9,10)","MFBYPDKTAJXHNI-UHFFFAOYSA-N","InChI=1S/C5H10N2O3S/c6-1-4(8)7-3(2-11)5(9)10/h3,11H,1-2,6H2,(H,7,8)(H,9,10)","MFBYPDKTAJXHNI-UHFFFAOYSA-N",0,1,0,22342009,"http://pubchem.ncbi.nlm.nih.gov/compound/22342009","hmdb","Gly-Cys///SCHEMBL1983976///MFBYPDKTAJXHNI-UHFFFAOYSA-N///Gc///AM025970///2-(2-AMINOACETAMIDO)-3-SULFANYLPROPANOIC ACID",null,7287,"ND","GenotypeAN2",-608583.976185,193146.786297,-3.15088844009,0.0161320520258,"179.0575@2.88",0.0779533170776,2.88]
[179,2.966795,16948990,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.468669891357422, 64752.05078125), (50.941696166992188, 57225.44140625), (53.039524078369141, 67595.1171875), (56.965797424316406, 519222.875), (63.570564270019531, 56760.75), (65.039314270019531, 160259.296875), (67.05499267578125, 87737.484375), (67.59661865234375, 56181.03515625), (79.948936462402344, 59267.34375), (87.735679626464844, 61894.296875), (90.034423828125, 102083.265625), (95.049751281738281, 3637387.5), (96.053047180175781, 704498.1875), (107.03707885742188, 557989.9375), (108.05735015869141, 122952.6484375), (119.03713226318359, 81139.6953125), (121.52053070068359, 84952.9921875), (122.06031036376953, 1881018.5), (123.04440307617188, 423722.90625), (123.06356048583984, 331290.4375), (124.04718017578125, 78313.25), (135.03160095214844, 2800833.0), (135.51799011230469, 693869.875), (136.03501892089844, 665042.0625), (141.05474853515625, 607348.8125), (144.52301025390625, 938847.9375), (147.02583312988281, 252586.5), (150.05508422851562, 11070104.0), (151.05867004394531, 2502813.5), (156.03126525878906, 108294.375), (178.04995727539062, 2820750.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SXZYCXMUPBBULW-SKNVOMKLSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.2154908298,"SXZYCXMUPBBULW-SKNVOMKLSA-N",117354,"CHEBI:17587","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17587","The furanose form of gulonolactone having L-configuration.","C6H10O6","HMDB03466","http://www.hmdb.ca/metabolites/HMDB03466",null,"InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1","SXZYCXMUPBBULW-SKNVOMKLSA-N",null,"C01040","http://www.genome.jp/dbget-bin/www_bget?C01040",null,null,"L-GULONO-1-4-LACTONE",178.04773804,"L-Gulonolactone","InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2","SXZYCXMUPBBULW-UHFFFAOYSA-N","InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1","SXZYCXMUPBBULW-SKNVOMKLSA-N",0,1,0,439373,"http://pubchem.ncbi.nlm.nih.gov/compound/439373","chebi///metacyc///hmdb","L-Gulonolactone///L-Gulono-1,4-lactone///1128-23-0///L-Gulonic acid gamma-lactone///(3S,4R,5R)-5-((S)-1,2-Dihydroxyethyl)-3,4-dihydroxydihydrofuran-2(3H)-one///L-(+)-Gulono-1,4-lactone///gamma-Gulonolactone///L-Gulono-gamma-lactone///L-Gulonic gamma-lactone///Reduced ascorbate///Reduced ascorbic acid///L(+)-Gulonic acid gaMMa-lactone///L-(+)-Gulonic Acid gamma-Lactone///ST50307312///(3S,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one///Gulonolactone///Gulonic acid-1,4-lactone///L-GULONIC-gamma-LACTONE///bmse000235///SCHEMBL418680///310301_ALDRICH///CHEBI:17587///CTK8C1475///HMDB03466///AC1L9782///ZINC4245654///ANW-66746///MFCD00064331///ZINC04245654///AKOS015901191///AJ-49685///AK101076///CA001208///CA006581///SC-50456///L-(+)-GLUTONIC ACID GAMMA-LACTONE///TR-004792///G0235///ST24034511///X6695///C01040///K-0973///I14-15276///10CD678E-3FFC-46B6-8CF7-9AC5D196AE46///(3S,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxydihydrofuran-2(3H)-one///5-((1S)-1,2-dihydroxyethyl)(3S,4R,5R)-3,4-dihydroxy-3,4,5-trihydrofuran-2-one",null,117354,"CHEBI:17587","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17587","The furanose form of gulonolactone having L-configuration.","C6H10O6","HMDB03466","http://www.hmdb.ca/metabolites/HMDB03466",null,"InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1","SXZYCXMUPBBULW-SKNVOMKLSA-N",null,"C01040","http://www.genome.jp/dbget-bin/www_bget?C01040",null,null,"L-GULONO-1-4-LACTONE",178.04773804,"L-Gulonolactone","InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2","SXZYCXMUPBBULW-UHFFFAOYSA-N","InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1","SXZYCXMUPBBULW-SKNVOMKLSA-N",0,1,0,439373,"http://pubchem.ncbi.nlm.nih.gov/compound/439373","chebi///metacyc///hmdb","L-Gulonolactone///L-Gulono-1,4-lactone///1128-23-0///L-Gulonic acid gamma-lactone///(3S,4R,5R)-5-((S)-1,2-Dihydroxyethyl)-3,4-dihydroxydihydrofuran-2(3H)-one///L-(+)-Gulono-1,4-lactone///gamma-Gulonolactone///L-Gulono-gamma-lactone///L-Gulonic gamma-lactone///Reduced ascorbate///Reduced ascorbic acid///L(+)-Gulonic acid gaMMa-lactone///L-(+)-Gulonic Acid gamma-Lactone///ST50307312///(3S,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one///Gulonolactone///Gulonic acid-1,4-lactone///L-GULONIC-gamma-LACTONE///bmse000235///SCHEMBL418680///310301_ALDRICH///CHEBI:17587///CTK8C1475///HMDB03466///AC1L9782///ZINC4245654///ANW-66746///MFCD00064331///ZINC04245654///AKOS015901191///AJ-49685///AK101076///CA001208///CA006581///SC-50456///L-(+)-GLUTONIC ACID GAMMA-LACTONE///TR-004792///G0235///ST24034511///X6695///C01040///K-0973///I14-15276///10CD678E-3FFC-46B6-8CF7-9AC5D196AE46///(3S,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxydihydrofuran-2(3H)-one///5-((1S)-1,2-dihydroxyethyl)(3S,4R,5R)-3,4-dihydroxy-3,4,5-trihydrofuran-2-one",null,7287,"ND","GenotypeAN2",-608583.976185,193146.786297,-3.15088844009,0.0161320520258,"179.0575@2.88",0.0779533170776,2.88]
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0.00054857990946]",0.0437296224371,"UCYNJPYWOSFBAT-CVYQJGLWSA-N",120010,"CHEBI:27972///CHEBI:16669","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27972///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16669",null,"C6H10O6",{"$nulls":3},"InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3,6-8,12H,1-2H2,(H,10,11)/t3-,6+/m1/s1","UCYNJPYWOSFBAT-CVYQJGLWSA-N",null,"C03932","http://www.genome.jp/dbget-bin/www_bget?C03932",null,null,"CPD-827",178.04773804,"2-deoxy-5-keto-D-gluconic acid","InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3,6-8,12H,1-2H2,(H,10,11)","UCYNJPYWOSFBAT-UHFFFAOYSA-N","InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3,6-8,12H,1-2H2,(H,10,11)/t3-,6+/m1/s1","UCYNJPYWOSFBAT-CVYQJGLWSA-N",0,1,0,441201,"http://pubchem.ncbi.nlm.nih.gov/compound/441201","chebi///metacyc","2-deoxy-5-keto-D-gluconic acid///2-deoxy-D-threo-hex-5-ulosonic acid///5-dehydro-2-deoxy-D-gluconic acid///DKH///5-dehydro-2-deoxy-D-gluconate///AC1L9AQL///SCHEMBL4360901///2-deoxy-D-gluc-5-ulosonic acid///CHEBI:27972///C06892///(3R,4S)-3,4,6-trihydroxy-5-oxohexanoic acid",null,120010,"CHEBI:27972///CHEBI:16669","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27972///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16669",null,"C6H10O6",{"$nulls":3},"InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3,6-8,12H,1-2H2,(H,10,11)/t3-,6+/m1/s1","UCYNJPYWOSFBAT-CVYQJGLWSA-N",null,"C03932","http://www.genome.jp/dbget-bin/www_bget?C03932",null,null,"CPD-827",178.04773804,"2-deoxy-5-keto-D-gluconic acid","InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3,6-8,12H,1-2H2,(H,10,11)","UCYNJPYWOSFBAT-UHFFFAOYSA-N","InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3,6-8,12H,1-2H2,(H,10,11)/t3-,6+/m1/s1","UCYNJPYWOSFBAT-CVYQJGLWSA-N",0,1,0,441201,"http://pubchem.ncbi.nlm.nih.gov/compound/441201","chebi///metacyc","2-deoxy-5-keto-D-gluconic acid///2-deoxy-D-threo-hex-5-ulosonic acid///5-dehydro-2-deoxy-D-gluconic acid///DKH///5-dehydro-2-deoxy-D-gluconate///AC1L9AQL///SCHEMBL4360901///2-deoxy-D-gluc-5-ulosonic acid///CHEBI:27972///C06892///(3R,4S)-3,4,6-trihydroxy-5-oxohexanoic acid",null,7287,"ND","GenotypeAN2",-608583.976185,193146.786297,-3.15088844009,0.0161320520258,"179.0575@2.88",0.0779533170776,2.88]
[202,2.8819771,105688664,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.5208740234375, 51995.13671875), (52.785125732421875, 47414.91015625), (59.061332702636719, 8073744.0), (74.044868469238281, 56448.66796875), (77.530105590820312, 64973.5), (78.995964050292969, 56599.24609375), (94.640090942382812, 65865.953125), (100.51453399658203, 57495.4140625), (107.86799621582031, 61793.5), (117.07022094726562, 138541.453125), (144.08097839355469, 31834028.0), (145.08453369140625, 1199175.875), (145.46064758300781, 61415.83203125), (147.63613891601562, 60874.5625), (159.092041015625, 69886.609375), (185.10781860351562, 123620.921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YBQZXXMEJHZYMB-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0167823501594,"YBQZXXMEJHZYMB-UHFFFAOYSA-N",145914,{"$nulls":3},"C12H12N2",{"$nulls":3},"InChI=1S/C12H12N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10,13-14H","YBQZXXMEJHZYMB-UHFFFAOYSA-N",{"$nulls":6},184.100048384,"1,2-DIPHENYLHYDRAZINE","InChI=1S/C12H12N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10,13-14H","YBQZXXMEJHZYMB-UHFFFAOYSA-N","InChI=1S/C12H12N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10,13-14H","YBQZXXMEJHZYMB-UHFFFAOYSA-N",0,1,0,31222,"http://pubchem.ncbi.nlm.nih.gov/compound/31222","wikidata","1,2-DIPHENYLHYDRAZINE///Hydrazobenzene///122-66-7///1,2-diphenyldiazane///N,N'-Diphenylhydrazine///N,N'-Bianiline///Benzene, hydrazodi-///Hydrazobenzen///Hydrazine, 1,2-diphenyl-///DIPHENYLHYDRAZINE///(sym)-Diphenylhydrazine///NCI-C01854///RCRA waste number U109///Benzene, 1,1'-hydrazobis-///Hydrazine, diphenyl-///Hydrazobenzen [Czech]///1,1'-Hydrazodibenzene///NSC 3510///UNII-1G3CS09TUK///Symmetrical diphenyl hydrazine///CCRIS 337///HSDB 2882///YBQZXXMEJHZYMB-UHFFFAOYSA-N///C12H12N2///EINECS 204-563-5///BRN 0639793///AI3-15365///DSSTox_CID_710///DSSTox_RID_75751///DSSTox_GSID_20710///38622-18-3///CAS-122-66-7///hydrazodibenzene///1,2-Diphenyldrazine///Hydrazine,2-diphenyl-///PubChem16518///ACMC-209alo///1,2-diphenyl-hydrazine///Benzene,1'-hydrazobis-///WLN: RMMR///Diphenylhydrazine, 1,2-///sym-DIPHENYLHYDRAZINE///1G3CS09TUK///SCHEMBL51179///442232U_SUPELCO///1,2-Diphenylhydrazine (9CI)///126721_ALDRICH///AC1L1L67///CHEMBL558459///CTK3J2883",null,145914,{"$nulls":3},"C12H12N2",{"$nulls":3},"InChI=1S/C12H12N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10,13-14H","YBQZXXMEJHZYMB-UHFFFAOYSA-N",{"$nulls":6},184.100048384,"1,2-DIPHENYLHYDRAZINE","InChI=1S/C12H12N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10,13-14H","YBQZXXMEJHZYMB-UHFFFAOYSA-N","InChI=1S/C12H12N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10,13-14H","YBQZXXMEJHZYMB-UHFFFAOYSA-N",0,1,0,31222,"http://pubchem.ncbi.nlm.nih.gov/compound/31222","wikidata","1,2-DIPHENYLHYDRAZINE///Hydrazobenzene///122-66-7///1,2-diphenyldiazane///N,N'-Diphenylhydrazine///N,N'-Bianiline///Benzene, hydrazodi-///Hydrazobenzen///Hydrazine, 1,2-diphenyl-///DIPHENYLHYDRAZINE///(sym)-Diphenylhydrazine///NCI-C01854///RCRA waste number U109///Benzene, 1,1'-hydrazobis-///Hydrazine, diphenyl-///Hydrazobenzen [Czech]///1,1'-Hydrazodibenzene///NSC 3510///UNII-1G3CS09TUK///Symmetrical diphenyl hydrazine///CCRIS 337///HSDB 2882///YBQZXXMEJHZYMB-UHFFFAOYSA-N///C12H12N2///EINECS 204-563-5///BRN 0639793///AI3-15365///DSSTox_CID_710///DSSTox_RID_75751///DSSTox_GSID_20710///38622-18-3///CAS-122-66-7///hydrazodibenzene///1,2-Diphenyldrazine///Hydrazine,2-diphenyl-///PubChem16518///ACMC-209alo///1,2-diphenyl-hydrazine///Benzene,1'-hydrazobis-///WLN: RMMR///Diphenylhydrazine, 1,2-///sym-DIPHENYLHYDRAZINE///1G3CS09TUK///SCHEMBL51179///442232U_SUPELCO///1,2-Diphenylhydrazine (9CI)///126721_ALDRICH///AC1L1L67///CHEMBL558459///CTK3J2883",null,12959,"ND","GenotypeAN2",-12454.8019535,4687.7125073,-2.6569039663,0.0326132901102,"202.0860@4.85",0.125398741626,4.85]
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0.00054857990946]",{"v":9.74945007423E-5,"d":"9.75E-05"},"OEHAYUOVELTAPG-UHFFFAOYSA-N",86270,{"$nulls":3},"C11H17NO","HMDB41930","http://www.hmdb.ca/metabolites/HMDB41930",null,"InChI=1S/C11H17NO/c1-9(12-2)8-10-6-4-5-7-11(10)13-3/h4-7,9,12H,8H2,1-3H3","OEHAYUOVELTAPG-UHFFFAOYSA-N",{"$nulls":6},179.131014164,"METHOXYPHENAMINE","InChI=1S/C11H17NO/c1-9(12-2)8-10-6-4-5-7-11(10)13-3/h4-7,9,12H,8H2,1-3H3","OEHAYUOVELTAPG-UHFFFAOYSA-N","InChI=1S/C11H17NO/c1-9(12-2)8-10-6-4-5-7-11(10)13-3/h4-7,9,12H,8H2,1-3H3","OEHAYUOVELTAPG-UHFFFAOYSA-N",0,1,0,4117,"http://pubchem.ncbi.nlm.nih.gov/compound/4117","wikidata///hmdb","METHOXYPHENAMINE///Euspirol///Proasma///Methoxifenaminio///Asmi///Methoxiphenadrinum///93-30-1///Metossifenamina [DCIT]///Methoxyphenamine [INN:BAN]///Methoxyphenaminum [INN-Latin]///Metoxifenaminio [INN-Spanish]///EINECS 202-237-7///2-Methoxy-N,alpha-dimethylphenethylamin///o-Methoxy-N,alpha-dimethylphenethylamine///NCGC00159469-02///Phenethylamine, 2-methoxy-N,alpha-dimethyl-///DSSTox_CID_3292///Phenethylamine, o-methoxy-N,.alpha.-dimethyl-///DSSTox_RID_76959///Benzeneethanamine, 2-methoxy-N,.alpha.-dimethyl-///DSSTox_GSID_23292///CAS-93-30-1///mimexina///Methoxyphenamin///Metossifenamina///Metoxifenaminio///Methoxiphenadrin///Methoxyphenadrine///Methoxyphenaminum///2-Methoxymethamphetamine///Methamphetamine, 2-methoxy///AC1L1HG7///AC1Q57OC///2-METHOXYPHENAMINEHCL///2-Methoxy-N-methylamphetamine///2-METHOXYPHENAMINE HCL///SCHEMBL218289///AC1Q40T6///CHEMBL2010507///5588-10-3 (hydrochloride)///OEHAYUOVELTAPG-UHFFFAOYSA-N///Tox21_113045///AR-1K9256///AKOS009939590///Tox21_113045_1///MCULE-2813149515///2-methoxy-N,alpha-dimethylphenethylamine///NCGC00159469-03///NCGC00159469-04///1-(2-methoxyphenyl)-2-methylaminopropane",null,86270,{"$nulls":3},"C11H17NO","HMDB41930","http://www.hmdb.ca/metabolites/HMDB41930",null,"InChI=1S/C11H17NO/c1-9(12-2)8-10-6-4-5-7-11(10)13-3/h4-7,9,12H,8H2,1-3H3","OEHAYUOVELTAPG-UHFFFAOYSA-N",{"$nulls":6},179.131014164,"METHOXYPHENAMINE","InChI=1S/C11H17NO/c1-9(12-2)8-10-6-4-5-7-11(10)13-3/h4-7,9,12H,8H2,1-3H3","OEHAYUOVELTAPG-UHFFFAOYSA-N","InChI=1S/C11H17NO/c1-9(12-2)8-10-6-4-5-7-11(10)13-3/h4-7,9,12H,8H2,1-3H3","OEHAYUOVELTAPG-UHFFFAOYSA-N",0,1,0,4117,"http://pubchem.ncbi.nlm.nih.gov/compound/4117","wikidata///hmdb","METHOXYPHENAMINE///Euspirol///Proasma///Methoxifenaminio///Asmi///Methoxiphenadrinum///93-30-1///Metossifenamina [DCIT]///Methoxyphenamine [INN:BAN]///Methoxyphenaminum [INN-Latin]///Metoxifenaminio [INN-Spanish]///EINECS 202-237-7///2-Methoxy-N,alpha-dimethylphenethylamin///o-Methoxy-N,alpha-dimethylphenethylamine///NCGC00159469-02///Phenethylamine, 2-methoxy-N,alpha-dimethyl-///DSSTox_CID_3292///Phenethylamine, o-methoxy-N,.alpha.-dimethyl-///DSSTox_RID_76959///Benzeneethanamine, 2-methoxy-N,.alpha.-dimethyl-///DSSTox_GSID_23292///CAS-93-30-1///mimexina///Methoxyphenamin///Metossifenamina///Metoxifenaminio///Methoxiphenadrin///Methoxyphenadrine///Methoxyphenaminum///2-Methoxymethamphetamine///Methamphetamine, 2-methoxy///AC1L1HG7///AC1Q57OC///2-METHOXYPHENAMINEHCL///2-Methoxy-N-methylamphetamine///2-METHOXYPHENAMINE HCL///SCHEMBL218289///AC1Q40T6///CHEMBL2010507///5588-10-3 (hydrochloride)///OEHAYUOVELTAPG-UHFFFAOYSA-N///Tox21_113045///AR-1K9256///AKOS009939590///Tox21_113045_1///MCULE-2813149515///2-methoxy-N,alpha-dimethylphenethylamine///NCGC00159469-03///NCGC00159469-04///1-(2-methoxyphenyl)-2-methylaminopropane",null,4400,"ND","GenotypeAN2",-315746.70782,114433.210451,-2.75922266426,0.0281274745999,"202.1341@1.73",0.113450943469,1.73]
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Azoic Diazo Component 112///[1,1'-Biphenyl]-4,4'-diamine///Benzioine///Benzidine base///4,4'-Diamino-1,1'-biphenyl///p-Benzidine///RCRA waste number U021///Benzidin [Czech]///Benzydyna [Polish]///Benzidina [Italian]///1,1'-Biphenyl-4,4'-Diamine///NCI-C03361///(1,1'-Biphenyl)-4,4'-diamine///Benzidine (and its salts)///RCRA waste no. U021///NSC 146476///Biphenyl, 4,4'-diamino-///CCRIS 71///HSDB 948///CI Azoic diazo component 112///C.I. 37225///CHEBI:80495///HFACYLZERDEVSX-UHFFFAOYSA-N///EINECS 202-199-1///UN1885///BRN 0742770///CI 37225///AI3-00140///DSSTox_CID_137///DSSTox_RID_75390///DSSTox_GSID_20137///4-(4-aminophenyl)phenylamine///CAS-92-87-5///Bensidine///di-phenylamine///[1,1'-Biphenyl]-4,4'-diamine, hydrochloride (1:2)///p,p'-diaminodiphenyl///[1,4'-diamine///Biphenyl,4'-diamino-///4.4'- diaminobiphenyl///Biphenyl,4,4'-diamino-///WLN: ZR DR DZ///Oprea1_312205///SCHEMBL29021///biphenyl -4,4'-ylenediamine///MLS002303016///48504_SUPELCO///ARONIS24425///B1883_SIGMA///B3503_SIGMA///BIDD:GT0832///CHEMBL15901///UNII-2X02101HVF///531-86-2 (monosulfate)///46080_RIEDEL///AC1L1O17///IFLab1_004231///BIPHENYL,4,4'-DIAMINO///STOCK6S-90151///12115_FLUKA///CTK3I6733///Benzidine [UN1885] [Poison]///21136-70-9 (sulfate)///531-85-1 (di-hydrochloride)///14414-68-7 (hydrochloride)///2X02101HVF///HMS3091M16///ZINC265747///Benzidine [UN1885]  [Poison]///[4-(4-aminophenyl)-phenyl]-amine///ALBB-005944///Tox21_202359///Tox21_300405///ANW-44091///BBL013163///KM3148///MFCD00039765///NSC146476///SBB060240///STK317796///ZINC00265747///36341-27-2 (unspecified acetate)///AKOS000118878///AKOS016402822///CCG-202856///LS-1939///MCULE-2044272330///NSC-146476///UN 1885///IDI1_009986///NCGC00091340-01///NCGC00091340-02///NCGC00091340-03///NCGC00254474-01///NCGC00259908-01///4'-Amino[1,1'-biphenyl]-4-ylamine #///AJ-18574///AK-46852///AN-42627///AN-45628///BC676915///CJ-02628///OR015286///OR191758///OR285831///OR285832///SC-65115///SMR000033596///T991///ZB009977///DB-057341///TC-132836///B0045///ST24046012///ST45137851///C16444///4-13-00-00364 (Beilstein Handbook Reference)///A844372///AC-907/25014310///I14-6066///W-204254///F1679-0261///BENZIDINE (SEE ALSO BENZIDINEDIHYDROCHLORIDE 531-85-1)///46310-07-0///56481-94-8///InChI=1/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H",null,40712,"CHEBI:80495","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:80495","A member of the class of biphenyls that is 1,1'-biphenyl in which the hydrogen at the para-position of each phenyl group has been replaced by an amino group.","C12H12N2","HMDB41835","http://www.hmdb.ca/metabolites/HMDB41835",null,"InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2","HFACYLZERDEVSX-UHFFFAOYSA-N",null,"C16444","http://www.genome.jp/dbget-bin/www_bget?C16444",{"$nulls":3},184.100048384,"BENZIDINE","InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2","HFACYLZERDEVSX-UHFFFAOYSA-N","InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2","HFACYLZERDEVSX-UHFFFAOYSA-N",0,1,0,7111,"http://pubchem.ncbi.nlm.nih.gov/compound/7111","chebi///wikidata///hmdb","BENZIDINE///92-87-5///4,4'-Diaminobiphenyl///biphenyl-4,4'-diamine///p-Diaminodiphenyl///4,4'-Bianiline///4,4'-Biphenyldiamine///4,4'-Diaminodiphenyl///4,4'-Biphenylenediamine///4,4'-Diphenylenediamine///4-(4-aminophenyl)aniline///Benzidin///Benzidina///Benzydyna///p,p'-Diaminobiphenyl///Fast Corinth Base B///p,p-Bianiline///p,p'-Bianiline///p,p'-Dianiline///C.I. Azoic Diazo Component 112///[1,1'-Biphenyl]-4,4'-diamine///Benzioine///Benzidine base///4,4'-Diamino-1,1'-biphenyl///p-Benzidine///RCRA waste number U021///Benzidin [Czech]///Benzydyna [Polish]///Benzidina [Italian]///1,1'-Biphenyl-4,4'-Diamine///NCI-C03361///(1,1'-Biphenyl)-4,4'-diamine///Benzidine (and its salts)///RCRA waste no. U021///NSC 146476///Biphenyl, 4,4'-diamino-///CCRIS 71///HSDB 948///CI Azoic diazo component 112///C.I. 37225///CHEBI:80495///HFACYLZERDEVSX-UHFFFAOYSA-N///EINECS 202-199-1///UN1885///BRN 0742770///CI 37225///AI3-00140///DSSTox_CID_137///DSSTox_RID_75390///DSSTox_GSID_20137///4-(4-aminophenyl)phenylamine///CAS-92-87-5///Bensidine///di-phenylamine///[1,1'-Biphenyl]-4,4'-diamine, hydrochloride (1:2)///p,p'-diaminodiphenyl///[1,4'-diamine///Biphenyl,4'-diamino-///4.4'- diaminobiphenyl///Biphenyl,4,4'-diamino-///WLN: ZR DR DZ///Oprea1_312205///SCHEMBL29021///biphenyl -4,4'-ylenediamine///MLS002303016///48504_SUPELCO///ARONIS24425///B1883_SIGMA///B3503_SIGMA///BIDD:GT0832///CHEMBL15901///UNII-2X02101HVF///531-86-2 (monosulfate)///46080_RIEDEL///AC1L1O17///IFLab1_004231///BIPHENYL,4,4'-DIAMINO///STOCK6S-90151///12115_FLUKA///CTK3I6733///Benzidine [UN1885] [Poison]///21136-70-9 (sulfate)///531-85-1 (di-hydrochloride)///14414-68-7 (hydrochloride)///2X02101HVF///HMS3091M16///ZINC265747///Benzidine [UN1885]  [Poison]///[4-(4-aminophenyl)-phenyl]-amine///ALBB-005944///Tox21_202359///Tox21_300405///ANW-44091///BBL013163///KM3148///MFCD00039765///NSC146476///SBB060240///STK317796///ZINC00265747///36341-27-2 (unspecified acetate)///AKOS000118878///AKOS016402822///CCG-202856///LS-1939///MCULE-2044272330///NSC-146476///UN 1885///IDI1_009986///NCGC00091340-01///NCGC00091340-02///NCGC00091340-03///NCGC00254474-01///NCGC00259908-01///4'-Amino[1,1'-biphenyl]-4-ylamine #///AJ-18574///AK-46852///AN-42627///AN-45628///BC676915///CJ-02628///OR015286///OR191758///OR285831///OR285832///SC-65115///SMR000033596///T991///ZB009977///DB-057341///TC-132836///B0045///ST24046012///ST45137851///C16444///4-13-00-00364 (Beilstein Handbook Reference)///A844372///AC-907/25014310///I14-6066///W-204254///F1679-0261///BENZIDINE (SEE ALSO BENZIDINEDIHYDROCHLORIDE 531-85-1)///46310-07-0///56481-94-8///InChI=1/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H",null,13025,"ND","GenotypeAN2",-15183.2489255,5558.37242573,-2.73159978544,0.0292709873756,"202.0864@6.29",0.11676927925,6.29]
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12355.9638671875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JJGNMSOJTSABGA-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00489112762719,"JJGNMSOJTSABGA-UHFFFAOYSA-N",55105,"CHEBI:89901","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89901",null,"C10H19NO3","HMDB59745","http://www.hmdb.ca/metabolites/HMDB59745",null,"InChI=1S/C10H19NO3/c1-3-4-5-6-7-9(10(13)14)11-8(2)12/h9H,3-7H2,1-2H3,(H,11,12)(H,13,14)","JJGNMSOJTSABGA-UHFFFAOYSA-N",{"$nulls":6},201.136493468,"2-(Acetylamino)octanoic acid","InChI=1S/C10H19NO3/c1-3-4-5-6-7-9(10(13)14)11-8(2)12/h9H,3-7H2,1-2H3,(H,11,12)(H,13,14)","JJGNMSOJTSABGA-UHFFFAOYSA-N","InChI=1S/C10H19NO3/c1-3-4-5-6-7-9(10(13)14)11-8(2)12/h9H,3-7H2,1-2H3,(H,11,12)(H,13,14)","JJGNMSOJTSABGA-UHFFFAOYSA-N",0,1,0,95555,"http://pubchem.ncbi.nlm.nih.gov/compound/95555","chebi///hmdb","2-(Acetylamino)octanoic acid///2-acetamidooctanoic acid///N-Acetyl-2-aminooctanoic acid///5440-37-9///AC1Q5KZJ///AC1L3UL0///SCHEMBL8096053///CTK3E9039///NSC20154///AR-1C8401///NSC 20154///NSC-20154///AKOS013015056///LP092179///Octanoic acid, 2-(acetylamino)-, (+-)-///80782-69-0",null,55105,"CHEBI:89901","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89901",null,"C10H19NO3","HMDB59745","http://www.hmdb.ca/metabolites/HMDB59745",null,"InChI=1S/C10H19NO3/c1-3-4-5-6-7-9(10(13)14)11-8(2)12/h9H,3-7H2,1-2H3,(H,11,12)(H,13,14)","JJGNMSOJTSABGA-UHFFFAOYSA-N",{"$nulls":6},201.136493468,"2-(Acetylamino)octanoic acid","InChI=1S/C10H19NO3/c1-3-4-5-6-7-9(10(13)14)11-8(2)12/h9H,3-7H2,1-2H3,(H,11,12)(H,13,14)","JJGNMSOJTSABGA-UHFFFAOYSA-N","InChI=1S/C10H19NO3/c1-3-4-5-6-7-9(10(13)14)11-8(2)12/h9H,3-7H2,1-2H3,(H,11,12)(H,13,14)","JJGNMSOJTSABGA-UHFFFAOYSA-N",0,1,0,95555,"http://pubchem.ncbi.nlm.nih.gov/compound/95555","chebi///hmdb","2-(Acetylamino)octanoic acid///2-acetamidooctanoic acid///N-Acetyl-2-aminooctanoic acid///5440-37-9///AC1Q5KZJ///AC1L3UL0///SCHEMBL8096053///CTK3E9039///NSC20154///AR-1C8401///NSC 20154///NSC-20154///AKOS013015056///LP092179///Octanoic acid, 2-(acetylamino)-, (+-)-///80782-69-0",null,4400,"ND","GenotypeAN2",-315746.70782,114433.210451,-2.75922266426,0.0281274745999,"202.1341@1.73",0.113450943469,1.73]
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0.00054857990946]",{"v":6.76108864452e-05,"d":"6.76E-05"},"VLPIATFUUWWMKC-UHFFFAOYSA-N",128632,"CHEBI:6917///CHEBI:6916","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:6917///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:6916","An aromatic ether which is 2,6-dimethylphenyl ether of 2-aminopropan-1-ol.///A hydrochloride composed of equimolar amounts of mexiletine and hydrogen chloride.","C11H17NO","HMDB14523","http://www.hmdb.ca/metabolites/HMDB14523",null,"InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3","VLPIATFUUWWMKC-UHFFFAOYSA-N",null,"C07220","http://www.genome.jp/dbget-bin/www_bget?C07220",{"$nulls":3},179.131014164,"Mexiletine","InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3","VLPIATFUUWWMKC-UHFFFAOYSA-N","InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3","VLPIATFUUWWMKC-UHFFFAOYSA-N",0,1,0,4178,"http://pubchem.ncbi.nlm.nih.gov/compound/4178","chebi///wikidata///gnps///hmdb","Mexiletine///1-(2,6-dimethylphenoxy)propan-2-amine///Mexiletina///31828-71-4///Mexiletinum///Mexitil///Mexiletene///Mexityl///Mexiletinum [INN-Latin]///Mexiletina [INN-Spanish]///1-(2,6-Dimethylphenoxy)-2-propanamine///2-Propanamine, 1-(2,6-dimethylphenoxy)-///Mexilitine///CHEMBL558///Mexiletine (INN)///1-Methyl-2-(2,6-xylyloxy)ethylamine///CHEBI:6916///ETHYLAMINE, 1-METHYL-2-(2,6-XYLYLOXY)-///2-(2-aminopropoxy)-1,3-dimethylbenzene///Mexiletine HCL///Spectrum_001602///Mexiletine [INN:BAN]///KOE-1173///Prestwick0_000241///Prestwick1_000241///Prestwick2_000241///Prestwick3_000241///Spectrum3_000727///Spectrum4_000795///Spectrum5_001279///EINECS 250-825-7///KO1173///SBB070242///AC1L1HL7///AC1Q2BC5///AC1Q2BC6///KO-1173///BRN 2092205///Lopac0_000784///UNII-1U511HHV4Z///BSPBio_000022///BSPBio_002254///KBioGR_001270///KBioSS_002082///DivK1c_000834///SPBio_002241///1-(2',6'-Dimethylphenoxy)-2-aminopropane///BPBio1_000026///5370-01-4 (hydrochloride)///KBio1_000834",null,128632,"CHEBI:6917///CHEBI:6916","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:6917///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:6916","An aromatic ether which is 2,6-dimethylphenyl ether of 2-aminopropan-1-ol.///A hydrochloride composed of equimolar amounts of mexiletine and hydrogen chloride.","C11H17NO","HMDB14523","http://www.hmdb.ca/metabolites/HMDB14523",null,"InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3","VLPIATFUUWWMKC-UHFFFAOYSA-N",null,"C07220","http://www.genome.jp/dbget-bin/www_bget?C07220",{"$nulls":3},179.131014164,"Mexiletine","InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3","VLPIATFUUWWMKC-UHFFFAOYSA-N","InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3","VLPIATFUUWWMKC-UHFFFAOYSA-N",0,1,0,4178,"http://pubchem.ncbi.nlm.nih.gov/compound/4178","chebi///wikidata///gnps///hmdb","Mexiletine///1-(2,6-dimethylphenoxy)propan-2-amine///Mexiletina///31828-71-4///Mexiletinum///Mexitil///Mexiletene///Mexityl///Mexiletinum [INN-Latin]///Mexiletina [INN-Spanish]///1-(2,6-Dimethylphenoxy)-2-propanamine///2-Propanamine, 1-(2,6-dimethylphenoxy)-///Mexilitine///CHEMBL558///Mexiletine (INN)///1-Methyl-2-(2,6-xylyloxy)ethylamine///CHEBI:6916///ETHYLAMINE, 1-METHYL-2-(2,6-XYLYLOXY)-///2-(2-aminopropoxy)-1,3-dimethylbenzene///Mexiletine HCL///Spectrum_001602///Mexiletine [INN:BAN]///KOE-1173///Prestwick0_000241///Prestwick1_000241///Prestwick2_000241///Prestwick3_000241///Spectrum3_000727///Spectrum4_000795///Spectrum5_001279///EINECS 250-825-7///KO1173///SBB070242///AC1L1HL7///AC1Q2BC5///AC1Q2BC6///KO-1173///BRN 2092205///Lopac0_000784///UNII-1U511HHV4Z///BSPBio_000022///BSPBio_002254///KBioGR_001270///KBioSS_002082///DivK1c_000834///SPBio_002241///1-(2',6'-Dimethylphenoxy)-2-aminopropane///BPBio1_000026///5370-01-4 (hydrochloride)///KBio1_000834",null,12959,"ND","GenotypeAN2",-12454.8019535,4687.7125073,-2.6569039663,0.0326132901102,"202.0860@4.85",0.125398741626,4.85]
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(137.969970703125, 2161.384765625), (143.07341003417969, 15783.216796875), (144.08100891113281, 501792.0625), (145.084716796875, 18992.724609375), (146.96124267578125, 11701.4619140625), (147.96385192871094, 3503.94921875), (155.97415161132812, 2748.84130859375), (156.90882873535156, 2093.1455078125), (156.97396850585938, 2217.596923828125), (160.07550048828125, 9639.9287109375), (176.97125244140625, 2690.314697265625), (201.10220336914062, 4773.76220703125), (202.08848571777344, 3317.395751953125), (202.10618591308594, 2377.91845703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OEHAYUOVELTAPG-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 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2-methoxy-N,alpha-dimethyl-///DSSTox_CID_3292///Phenethylamine, o-methoxy-N,.alpha.-dimethyl-///DSSTox_RID_76959///Benzeneethanamine, 2-methoxy-N,.alpha.-dimethyl-///DSSTox_GSID_23292///CAS-93-30-1///mimexina///Methoxyphenamin///Metossifenamina///Metoxifenaminio///Methoxiphenadrin///Methoxyphenadrine///Methoxyphenaminum///2-Methoxymethamphetamine///Methamphetamine, 2-methoxy///AC1L1HG7///AC1Q57OC///2-METHOXYPHENAMINEHCL///2-Methoxy-N-methylamphetamine///2-METHOXYPHENAMINE HCL///SCHEMBL218289///AC1Q40T6///CHEMBL2010507///5588-10-3 (hydrochloride)///OEHAYUOVELTAPG-UHFFFAOYSA-N///Tox21_113045///AR-1K9256///AKOS009939590///Tox21_113045_1///MCULE-2813149515///2-methoxy-N,alpha-dimethylphenethylamine///NCGC00159469-03///NCGC00159469-04///1-(2-methoxyphenyl)-2-methylaminopropane",null,86270,{"$nulls":3},"C11H17NO","HMDB41930","http://www.hmdb.ca/metabolites/HMDB41930",null,"InChI=1S/C11H17NO/c1-9(12-2)8-10-6-4-5-7-11(10)13-3/h4-7,9,12H,8H2,1-3H3","OEHAYUOVELTAPG-UHFFFAOYSA-N",{"$nulls":6},179.131014164,"METHOXYPHENAMINE","InChI=1S/C11H17NO/c1-9(12-2)8-10-6-4-5-7-11(10)13-3/h4-7,9,12H,8H2,1-3H3","OEHAYUOVELTAPG-UHFFFAOYSA-N","InChI=1S/C11H17NO/c1-9(12-2)8-10-6-4-5-7-11(10)13-3/h4-7,9,12H,8H2,1-3H3","OEHAYUOVELTAPG-UHFFFAOYSA-N",0,1,0,4117,"http://pubchem.ncbi.nlm.nih.gov/compound/4117","wikidata///hmdb","METHOXYPHENAMINE///Euspirol///Proasma///Methoxifenaminio///Asmi///Methoxiphenadrinum///93-30-1///Metossifenamina [DCIT]///Methoxyphenamine [INN:BAN]///Methoxyphenaminum [INN-Latin]///Metoxifenaminio [INN-Spanish]///EINECS 202-237-7///2-Methoxy-N,alpha-dimethylphenethylamin///o-Methoxy-N,alpha-dimethylphenethylamine///NCGC00159469-02///Phenethylamine, 2-methoxy-N,alpha-dimethyl-///DSSTox_CID_3292///Phenethylamine, o-methoxy-N,.alpha.-dimethyl-///DSSTox_RID_76959///Benzeneethanamine, 2-methoxy-N,.alpha.-dimethyl-///DSSTox_GSID_23292///CAS-93-30-1///mimexina///Methoxyphenamin///Metossifenamina///Metoxifenaminio///Methoxiphenadrin///Methoxyphenadrine///Methoxyphenaminum///2-Methoxymethamphetamine///Methamphetamine, 2-methoxy///AC1L1HG7///AC1Q57OC///2-METHOXYPHENAMINEHCL///2-Methoxy-N-methylamphetamine///2-METHOXYPHENAMINE HCL///SCHEMBL218289///AC1Q40T6///CHEMBL2010507///5588-10-3 (hydrochloride)///OEHAYUOVELTAPG-UHFFFAOYSA-N///Tox21_113045///AR-1K9256///AKOS009939590///Tox21_113045_1///MCULE-2813149515///2-methoxy-N,alpha-dimethylphenethylamine///NCGC00159469-03///NCGC00159469-04///1-(2-methoxyphenyl)-2-methylaminopropane",null,4400,"ND","GenotypeAN2",-315746.70782,114433.210451,-2.75922266426,0.0281274745999,"202.1341@1.73",0.113450943469,1.73]
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(129.953369140625, 2668.175537109375), (132.08056640625, 2642.115478515625), (133.96955871582031, 3239.1884765625), (137.96865844726562, 2476.62158203125), (143.07284545898438, 12658.1376953125), (144.08090209960938, 538778.625), (145.0838623046875, 18585.4609375), (146.96124267578125, 10355.703125), (147.96353149414062, 2734.684814453125), (148.01829528808594, 2035.284423828125), (155.97462463378906, 2464.08251953125), (158.96214294433594, 3354.560302734375), (160.07600402832031, 4684.56494140625), (186.050537109375, 2479.50634765625), (201.10301208496094, 3150.52587890625), (202.10496520996094, 3154.93603515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CCAMEVFYMFXHEN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.0728389889e-05,"d":"9.07E-05"},"CCAMEVFYMFXHEN-UHFFFAOYSA-N",14215,{"$nulls":3},"C11H17NO",{"$nulls":3},"InChI=1S/C11H17NO/c1-3-13-11-6-4-10(5-7-11)8-9(2)12/h4-7,9H,3,8,12H2,1-2H3","CCAMEVFYMFXHEN-UHFFFAOYSA-N",{"$nulls":6},179.131014164,"4-Ethoxyamphetamine","InChI=1S/C11H17NO/c1-3-13-11-6-4-10(5-7-11)8-9(2)12/h4-7,9H,3,8,12H2,1-2H3","CCAMEVFYMFXHEN-UHFFFAOYSA-N","InChI=1S/C11H17NO/c1-3-13-11-6-4-10(5-7-11)8-9(2)12/h4-7,9H,3,8,12H2,1-2H3","CCAMEVFYMFXHEN-UHFFFAOYSA-N",0,1,0,125379,"http://pubchem.ncbi.nlm.nih.gov/compound/125379","wikidata","4-Ethoxyamphetamine///1-(4-ethoxyphenyl)propan-2-amine///Para-Ethoxyamphetamine///dl-p-Ethoxyamphetamine///CHEMBL161985///129476-58-0///135014-85-6///1-(4-ethoxyphenyl)prop-2-ylamine///(2R)-1-(4-ethoxyphenyl)propan-2-amine///(2S)-1-(4-ethoxyphenyl)propan-2-amine///AC1L2OHT///ACMC-1BZ3A///SCHEMBL2553013///UNII-C1417507NO///CTK0H5621///CCAMEVFYMFXHEN-UHFFFAOYSA-N///BDBM50005270///DNC014048///1-(4-Ethoxyphenyl)-2-propanamine #///AKOS000155579///AKOS016298265///AKOS017269155///C1417507NO///Benzeneethanamine, 4-ethoxy-alpha-methyl-///OR212276///2-(4-Ethoxy-phenyl)-1-methyl-ethylamine///ST50529946///Benzeneethanamine, 4-ethoxy-alpha-methyl-, (+-)-",null,14215,{"$nulls":3},"C11H17NO",{"$nulls":3},"InChI=1S/C11H17NO/c1-3-13-11-6-4-10(5-7-11)8-9(2)12/h4-7,9H,3,8,12H2,1-2H3","CCAMEVFYMFXHEN-UHFFFAOYSA-N",{"$nulls":6},179.131014164,"4-Ethoxyamphetamine","InChI=1S/C11H17NO/c1-3-13-11-6-4-10(5-7-11)8-9(2)12/h4-7,9H,3,8,12H2,1-2H3","CCAMEVFYMFXHEN-UHFFFAOYSA-N","InChI=1S/C11H17NO/c1-3-13-11-6-4-10(5-7-11)8-9(2)12/h4-7,9H,3,8,12H2,1-2H3","CCAMEVFYMFXHEN-UHFFFAOYSA-N",0,1,0,125379,"http://pubchem.ncbi.nlm.nih.gov/compound/125379","wikidata","4-Ethoxyamphetamine///1-(4-ethoxyphenyl)propan-2-amine///Para-Ethoxyamphetamine///dl-p-Ethoxyamphetamine///CHEMBL161985///129476-58-0///135014-85-6///1-(4-ethoxyphenyl)prop-2-ylamine///(2R)-1-(4-ethoxyphenyl)propan-2-amine///(2S)-1-(4-ethoxyphenyl)propan-2-amine///AC1L2OHT///ACMC-1BZ3A///SCHEMBL2553013///UNII-C1417507NO///CTK0H5621///CCAMEVFYMFXHEN-UHFFFAOYSA-N///BDBM50005270///DNC014048///1-(4-Ethoxyphenyl)-2-propanamine #///AKOS000155579///AKOS016298265///AKOS017269155///C1417507NO///Benzeneethanamine, 4-ethoxy-alpha-methyl-///OR212276///2-(4-Ethoxy-phenyl)-1-methyl-ethylamine///ST50529946///Benzeneethanamine, 4-ethoxy-alpha-methyl-, (+-)-",null,13025,"ND","GenotypeAN2",-15183.2489255,5558.37242573,-2.73159978544,0.0292709873756,"202.0864@6.29",0.11676927925,6.29]
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Azoic Diazo Component 112///[1,1'-Biphenyl]-4,4'-diamine///Benzioine///Benzidine base///4,4'-Diamino-1,1'-biphenyl///p-Benzidine///RCRA waste number U021///Benzidin [Czech]///Benzydyna [Polish]///Benzidina [Italian]///1,1'-Biphenyl-4,4'-Diamine///NCI-C03361///(1,1'-Biphenyl)-4,4'-diamine///Benzidine (and its salts)///RCRA waste no. U021///NSC 146476///Biphenyl, 4,4'-diamino-///CCRIS 71///HSDB 948///CI Azoic diazo component 112///C.I. 37225///CHEBI:80495///HFACYLZERDEVSX-UHFFFAOYSA-N///EINECS 202-199-1///UN1885///BRN 0742770///CI 37225///AI3-00140///DSSTox_CID_137///DSSTox_RID_75390///DSSTox_GSID_20137///4-(4-aminophenyl)phenylamine///CAS-92-87-5///Bensidine///di-phenylamine///[1,1'-Biphenyl]-4,4'-diamine, hydrochloride (1:2)///p,p'-diaminodiphenyl///[1,4'-diamine///Biphenyl,4'-diamino-///4.4'- diaminobiphenyl///Biphenyl,4,4'-diamino-///WLN: ZR DR DZ///Oprea1_312205///SCHEMBL29021///biphenyl -4,4'-ylenediamine///MLS002303016///48504_SUPELCO///ARONIS24425///B1883_SIGMA///B3503_SIGMA///BIDD:GT0832///CHEMBL15901///UNII-2X02101HVF///531-86-2 (monosulfate)///46080_RIEDEL///AC1L1O17///IFLab1_004231///BIPHENYL,4,4'-DIAMINO///STOCK6S-90151///12115_FLUKA///CTK3I6733///Benzidine [UN1885] [Poison]///21136-70-9 (sulfate)///531-85-1 (di-hydrochloride)///14414-68-7 (hydrochloride)///2X02101HVF///HMS3091M16///ZINC265747///Benzidine [UN1885]  [Poison]///[4-(4-aminophenyl)-phenyl]-amine///ALBB-005944///Tox21_202359///Tox21_300405///ANW-44091///BBL013163///KM3148///MFCD00039765///NSC146476///SBB060240///STK317796///ZINC00265747///36341-27-2 (unspecified acetate)///AKOS000118878///AKOS016402822///CCG-202856///LS-1939///MCULE-2044272330///NSC-146476///UN 1885///IDI1_009986///NCGC00091340-01///NCGC00091340-02///NCGC00091340-03///NCGC00254474-01///NCGC00259908-01///4'-Amino[1,1'-biphenyl]-4-ylamine #///AJ-18574///AK-46852///AN-42627///AN-45628///BC676915///CJ-02628///OR015286///OR191758///OR285831///OR285832///SC-65115///SMR000033596///T991///ZB009977///DB-057341///TC-132836///B0045///ST24046012///ST45137851///C16444///4-13-00-00364 (Beilstein Handbook Reference)///A844372///AC-907/25014310///I14-6066///W-204254///F1679-0261///BENZIDINE (SEE ALSO BENZIDINEDIHYDROCHLORIDE 531-85-1)///46310-07-0///56481-94-8///InChI=1/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H",null,40712,"CHEBI:80495","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:80495","A member of the class of biphenyls that is 1,1'-biphenyl in which the hydrogen at the para-position of each phenyl group has been replaced by an amino group.","C12H12N2","HMDB41835","http://www.hmdb.ca/metabolites/HMDB41835",null,"InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2","HFACYLZERDEVSX-UHFFFAOYSA-N",null,"C16444","http://www.genome.jp/dbget-bin/www_bget?C16444",{"$nulls":3},184.100048384,"BENZIDINE","InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2","HFACYLZERDEVSX-UHFFFAOYSA-N","InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2","HFACYLZERDEVSX-UHFFFAOYSA-N",0,1,0,7111,"http://pubchem.ncbi.nlm.nih.gov/compound/7111","chebi///wikidata///hmdb","BENZIDINE///92-87-5///4,4'-Diaminobiphenyl///biphenyl-4,4'-diamine///p-Diaminodiphenyl///4,4'-Bianiline///4,4'-Biphenyldiamine///4,4'-Diaminodiphenyl///4,4'-Biphenylenediamine///4,4'-Diphenylenediamine///4-(4-aminophenyl)aniline///Benzidin///Benzidina///Benzydyna///p,p'-Diaminobiphenyl///Fast Corinth Base B///p,p-Bianiline///p,p'-Bianiline///p,p'-Dianiline///C.I. Azoic Diazo Component 112///[1,1'-Biphenyl]-4,4'-diamine///Benzioine///Benzidine base///4,4'-Diamino-1,1'-biphenyl///p-Benzidine///RCRA waste number U021///Benzidin [Czech]///Benzydyna [Polish]///Benzidina [Italian]///1,1'-Biphenyl-4,4'-Diamine///NCI-C03361///(1,1'-Biphenyl)-4,4'-diamine///Benzidine (and its salts)///RCRA waste no. U021///NSC 146476///Biphenyl, 4,4'-diamino-///CCRIS 71///HSDB 948///CI Azoic diazo component 112///C.I. 37225///CHEBI:80495///HFACYLZERDEVSX-UHFFFAOYSA-N///EINECS 202-199-1///UN1885///BRN 0742770///CI 37225///AI3-00140///DSSTox_CID_137///DSSTox_RID_75390///DSSTox_GSID_20137///4-(4-aminophenyl)phenylamine///CAS-92-87-5///Bensidine///di-phenylamine///[1,1'-Biphenyl]-4,4'-diamine, hydrochloride (1:2)///p,p'-diaminodiphenyl///[1,4'-diamine///Biphenyl,4'-diamino-///4.4'- diaminobiphenyl///Biphenyl,4,4'-diamino-///WLN: ZR DR DZ///Oprea1_312205///SCHEMBL29021///biphenyl -4,4'-ylenediamine///MLS002303016///48504_SUPELCO///ARONIS24425///B1883_SIGMA///B3503_SIGMA///BIDD:GT0832///CHEMBL15901///UNII-2X02101HVF///531-86-2 (monosulfate)///46080_RIEDEL///AC1L1O17///IFLab1_004231///BIPHENYL,4,4'-DIAMINO///STOCK6S-90151///12115_FLUKA///CTK3I6733///Benzidine [UN1885] [Poison]///21136-70-9 (sulfate)///531-85-1 (di-hydrochloride)///14414-68-7 (hydrochloride)///2X02101HVF///HMS3091M16///ZINC265747///Benzidine [UN1885]  [Poison]///[4-(4-aminophenyl)-phenyl]-amine///ALBB-005944///Tox21_202359///Tox21_300405///ANW-44091///BBL013163///KM3148///MFCD00039765///NSC146476///SBB060240///STK317796///ZINC00265747///36341-27-2 (unspecified acetate)///AKOS000118878///AKOS016402822///CCG-202856///LS-1939///MCULE-2044272330///NSC-146476///UN 1885///IDI1_009986///NCGC00091340-01///NCGC00091340-02///NCGC00091340-03///NCGC00254474-01///NCGC00259908-01///4'-Amino[1,1'-biphenyl]-4-ylamine #///AJ-18574///AK-46852///AN-42627///AN-45628///BC676915///CJ-02628///OR015286///OR191758///OR285831///OR285832///SC-65115///SMR000033596///T991///ZB009977///DB-057341///TC-132836///B0045///ST24046012///ST45137851///C16444///4-13-00-00364 (Beilstein Handbook Reference)///A844372///AC-907/25014310///I14-6066///W-204254///F1679-0261///BENZIDINE (SEE ALSO BENZIDINEDIHYDROCHLORIDE 531-85-1)///46310-07-0///56481-94-8///InChI=1/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H",null,13025,"ND","GenotypeAN2",-15183.2489255,5558.37242573,-2.73159978544,0.0292709873756,"202.0864@6.29",0.11676927925,6.29]
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Azoic Diazo Component 112///[1,1'-Biphenyl]-4,4'-diamine///Benzioine///Benzidine base///4,4'-Diamino-1,1'-biphenyl///p-Benzidine///RCRA waste number U021///Benzidin [Czech]///Benzydyna [Polish]///Benzidina [Italian]///1,1'-Biphenyl-4,4'-Diamine///NCI-C03361///(1,1'-Biphenyl)-4,4'-diamine///Benzidine (and its salts)///RCRA waste no. U021///NSC 146476///Biphenyl, 4,4'-diamino-///CCRIS 71///HSDB 948///CI Azoic diazo component 112///C.I. 37225///CHEBI:80495///HFACYLZERDEVSX-UHFFFAOYSA-N///EINECS 202-199-1///UN1885///BRN 0742770///CI 37225///AI3-00140///DSSTox_CID_137///DSSTox_RID_75390///DSSTox_GSID_20137///4-(4-aminophenyl)phenylamine///CAS-92-87-5///Bensidine///di-phenylamine///[1,1'-Biphenyl]-4,4'-diamine, hydrochloride (1:2)///p,p'-diaminodiphenyl///[1,4'-diamine///Biphenyl,4'-diamino-///4.4'- diaminobiphenyl///Biphenyl,4,4'-diamino-///WLN: ZR DR DZ///Oprea1_312205///SCHEMBL29021///biphenyl -4,4'-ylenediamine///MLS002303016///48504_SUPELCO///ARONIS24425///B1883_SIGMA///B3503_SIGMA///BIDD:GT0832///CHEMBL15901///UNII-2X02101HVF///531-86-2 (monosulfate)///46080_RIEDEL///AC1L1O17///IFLab1_004231///BIPHENYL,4,4'-DIAMINO///STOCK6S-90151///12115_FLUKA///CTK3I6733///Benzidine [UN1885] [Poison]///21136-70-9 (sulfate)///531-85-1 (di-hydrochloride)///14414-68-7 (hydrochloride)///2X02101HVF///HMS3091M16///ZINC265747///Benzidine [UN1885]  [Poison]///[4-(4-aminophenyl)-phenyl]-amine///ALBB-005944///Tox21_202359///Tox21_300405///ANW-44091///BBL013163///KM3148///MFCD00039765///NSC146476///SBB060240///STK317796///ZINC00265747///36341-27-2 (unspecified acetate)///AKOS000118878///AKOS016402822///CCG-202856///LS-1939///MCULE-2044272330///NSC-146476///UN 1885///IDI1_009986///NCGC00091340-01///NCGC00091340-02///NCGC00091340-03///NCGC00254474-01///NCGC00259908-01///4'-Amino[1,1'-biphenyl]-4-ylamine #///AJ-18574///AK-46852///AN-42627///AN-45628///BC676915///CJ-02628///OR015286///OR191758///OR285831///OR285832///SC-65115///SMR000033596///T991///ZB009977///DB-057341///TC-132836///B0045///ST24046012///ST45137851///C16444///4-13-00-00364 (Beilstein Handbook Reference)///A844372///AC-907/25014310///I14-6066///W-204254///F1679-0261///BENZIDINE (SEE ALSO BENZIDINEDIHYDROCHLORIDE 531-85-1)///46310-07-0///56481-94-8///InChI=1/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H",null,40712,"CHEBI:80495","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:80495","A member of the class of biphenyls that is 1,1'-biphenyl in which the hydrogen at the para-position of each phenyl group has been replaced by an amino group.","C12H12N2","HMDB41835","http://www.hmdb.ca/metabolites/HMDB41835",null,"InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2","HFACYLZERDEVSX-UHFFFAOYSA-N",null,"C16444","http://www.genome.jp/dbget-bin/www_bget?C16444",{"$nulls":3},184.100048384,"BENZIDINE","InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2","HFACYLZERDEVSX-UHFFFAOYSA-N","InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2","HFACYLZERDEVSX-UHFFFAOYSA-N",0,1,0,7111,"http://pubchem.ncbi.nlm.nih.gov/compound/7111","chebi///wikidata///hmdb","BENZIDINE///92-87-5///4,4'-Diaminobiphenyl///biphenyl-4,4'-diamine///p-Diaminodiphenyl///4,4'-Bianiline///4,4'-Biphenyldiamine///4,4'-Diaminodiphenyl///4,4'-Biphenylenediamine///4,4'-Diphenylenediamine///4-(4-aminophenyl)aniline///Benzidin///Benzidina///Benzydyna///p,p'-Diaminobiphenyl///Fast Corinth Base B///p,p-Bianiline///p,p'-Bianiline///p,p'-Dianiline///C.I. Azoic Diazo Component 112///[1,1'-Biphenyl]-4,4'-diamine///Benzioine///Benzidine base///4,4'-Diamino-1,1'-biphenyl///p-Benzidine///RCRA waste number U021///Benzidin [Czech]///Benzydyna [Polish]///Benzidina [Italian]///1,1'-Biphenyl-4,4'-Diamine///NCI-C03361///(1,1'-Biphenyl)-4,4'-diamine///Benzidine (and its salts)///RCRA waste no. U021///NSC 146476///Biphenyl, 4,4'-diamino-///CCRIS 71///HSDB 948///CI Azoic diazo component 112///C.I. 37225///CHEBI:80495///HFACYLZERDEVSX-UHFFFAOYSA-N///EINECS 202-199-1///UN1885///BRN 0742770///CI 37225///AI3-00140///DSSTox_CID_137///DSSTox_RID_75390///DSSTox_GSID_20137///4-(4-aminophenyl)phenylamine///CAS-92-87-5///Bensidine///di-phenylamine///[1,1'-Biphenyl]-4,4'-diamine, hydrochloride (1:2)///p,p'-diaminodiphenyl///[1,4'-diamine///Biphenyl,4'-diamino-///4.4'- diaminobiphenyl///Biphenyl,4,4'-diamino-///WLN: ZR DR DZ///Oprea1_312205///SCHEMBL29021///biphenyl -4,4'-ylenediamine///MLS002303016///48504_SUPELCO///ARONIS24425///B1883_SIGMA///B3503_SIGMA///BIDD:GT0832///CHEMBL15901///UNII-2X02101HVF///531-86-2 (monosulfate)///46080_RIEDEL///AC1L1O17///IFLab1_004231///BIPHENYL,4,4'-DIAMINO///STOCK6S-90151///12115_FLUKA///CTK3I6733///Benzidine [UN1885] [Poison]///21136-70-9 (sulfate)///531-85-1 (di-hydrochloride)///14414-68-7 (hydrochloride)///2X02101HVF///HMS3091M16///ZINC265747///Benzidine [UN1885]  [Poison]///[4-(4-aminophenyl)-phenyl]-amine///ALBB-005944///Tox21_202359///Tox21_300405///ANW-44091///BBL013163///KM3148///MFCD00039765///NSC146476///SBB060240///STK317796///ZINC00265747///36341-27-2 (unspecified acetate)///AKOS000118878///AKOS016402822///CCG-202856///LS-1939///MCULE-2044272330///NSC-146476///UN 1885///IDI1_009986///NCGC00091340-01///NCGC00091340-02///NCGC00091340-03///NCGC00254474-01///NCGC00259908-01///4'-Amino[1,1'-biphenyl]-4-ylamine #///AJ-18574///AK-46852///AN-42627///AN-45628///BC676915///CJ-02628///OR015286///OR191758///OR285831///OR285832///SC-65115///SMR000033596///T991///ZB009977///DB-057341///TC-132836///B0045///ST24046012///ST45137851///C16444///4-13-00-00364 (Beilstein Handbook Reference)///A844372///AC-907/25014310///I14-6066///W-204254///F1679-0261///BENZIDINE (SEE ALSO BENZIDINEDIHYDROCHLORIDE 531-85-1)///46310-07-0///56481-94-8///InChI=1/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H",null,4400,"ND","GenotypeAN2",-315746.70782,114433.210451,-2.75922266426,0.0281274745999,"202.1341@1.73",0.113450943469,1.73]
[202,1.236562,1747846.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.814338684082031, 1822.6866455078125), (54.212974548339844, 1881.2442626953125), (55.9351806640625, 8619.4775390625), (56.943050384521484, 11015.27734375), (57.935642242431641, 2393.3388671875), (59.061363220214844, 94870.2734375), (62.060855865478516, 3089.88623046875), (71.318954467773438, 1775.8143310546875), (71.416130065917969, 1750.2022705078125), (72.937934875488281, 26515.626953125), (81.070854187011719, 1948.261474609375), (84.960067749023438, 1839.5887451171875), (85.065574645996094, 2185.152587890625), (90.948379516601562, 13800.35546875), (96.937950134277344, 2471.5419921875), (102.09188842773438, 14302.83984375), (102.94856262207031, 3478.31494140625), (103.05452728271484, 4637.59326171875), (103.94914245605469, 3315.17529296875), (105.07086181640625, 2013.064697265625), (107.04952239990234, 2997.294677734375), (113.96412658691406, 16837.658203125), (114.94905853271484, 2579.835205078125), (114.95674133300781, 7689.5869140625), (115.05458068847656, 3038.333740234375), (115.96419525146484, 2593.8671875), (116.97232055664062, 9563.0732421875), (117.07057189941406, 25996.802734375), (131.97486877441406, 8192.7470703125), (132.95851135253906, 4353.17236328125), (132.967529296875, 4047.5283203125), (133.95896911621094, 2843.7548828125), (133.97502136230469, 4098.56494140625), (136.953369140625, 3404.98193359375), (141.95919799804688, 3880.801513671875), (142.56967163085938, 1998.1544189453125), (143.07278442382812, 14370.36328125), (144.08102416992188, 556900.5625), (145.08477783203125, 20301.6328125), (148.97773742675781, 3880.621826171875), (155.97535705566406, 7525.919921875), (156.97633361816406, 9469.4609375), (159.63809204101562, 1944.705078125), (159.96946716308594, 12584.0185546875), (160.0765380859375, 4087.433349609375), (161.97047424316406, 3306.9189453125), (174.98533630371094, 2517.67578125), (177.956787109375, 4032.080322265625), (178.95736694335938, 4098.802734375), (184.96975708007812, 4448.56982421875), (201.04095458984375, 2259.443115234375), (201.10270690917969, 2638.479248046875), (201.92366027832031, 2010.126953125), (201.94320678710938, 7944.33642578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NJOIWWRMLFSDTM-SECBINFHSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0320012535293,"NJOIWWRMLFSDTM-SECBINFHSA-N",81327,"CHEBI:37287///CHEBI:29001","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:37287///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:29001","An optically active form of 3-isopropenyl-6-oxoheptanoic acid having (3R)-configuration.///An optically active form of 3-isopropenyl-6-oxoheptanoate having (3R)-configuration.","C10H16O3",{"$nulls":3},"InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/t9-/m1/s1","NJOIWWRMLFSDTM-SECBINFHSA-N",null,"C11405","http://www.genome.jp/dbget-bin/www_bget?C11405","LMFA01060179","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060179","CPD-10053",184.109944372,"(3R)-3-isopropenyl-6-oxoheptanoic acid","InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)","NJOIWWRMLFSDTM-UHFFFAOYSA-N","InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/t9-/m1/s1","NJOIWWRMLFSDTM-SECBINFHSA-N",0,1,0,443189,"http://pubchem.ncbi.nlm.nih.gov/compound/443189","chebi///lipidmaps///metacyc","(3R)-3-isopropenyl-6-oxoheptanoic acid///(3R)-4-methyl-3-(3-oxobutyl)pent-4-enoic acid///6-oxo-3R-(prop-1-en-2-yl)heptanoic acid///AC1L9E7B///SCHEMBL2928402///CHEBI:37287///LMFA01060179///(?)-3-Isopropenyl-6-oxoenanthic acid///(3R)-6-oxo-3-prop-1-en-2-ylheptanoic acid///C11405///(3R)-6-oxo-3-(prop-1-en-2-yl)heptanoic acid///UNII-1NC781145Q component NJOIWWRMLFSDTM-SECBINFHSA-N",null,81327,"CHEBI:37287///CHEBI:29001","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:37287///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:29001","An optically active form of 3-isopropenyl-6-oxoheptanoic acid having (3R)-configuration.///An optically active form of 3-isopropenyl-6-oxoheptanoate having (3R)-configuration.","C10H16O3",{"$nulls":3},"InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/t9-/m1/s1","NJOIWWRMLFSDTM-SECBINFHSA-N",null,"C11405","http://www.genome.jp/dbget-bin/www_bget?C11405","LMFA01060179","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060179","CPD-10053",184.109944372,"(3R)-3-isopropenyl-6-oxoheptanoic acid","InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)","NJOIWWRMLFSDTM-UHFFFAOYSA-N","InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/t9-/m1/s1","NJOIWWRMLFSDTM-SECBINFHSA-N",0,1,0,443189,"http://pubchem.ncbi.nlm.nih.gov/compound/443189","chebi///lipidmaps///metacyc","(3R)-3-isopropenyl-6-oxoheptanoic acid///(3R)-4-methyl-3-(3-oxobutyl)pent-4-enoic acid///6-oxo-3R-(prop-1-en-2-yl)heptanoic acid///AC1L9E7B///SCHEMBL2928402///CHEBI:37287///LMFA01060179///(?)-3-Isopropenyl-6-oxoenanthic acid///(3R)-6-oxo-3-prop-1-en-2-ylheptanoic acid///C11405///(3R)-6-oxo-3-(prop-1-en-2-yl)heptanoic acid///UNII-1NC781145Q component NJOIWWRMLFSDTM-SECBINFHSA-N",null,13025,"ND","GenotypeAN2",-15183.2489255,5558.37242573,-2.73159978544,0.0292709873756,"202.0864@6.29",0.11676927925,6.29]
[202,1.5974017,2507526,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.772457122802734, 1993.4437255859375), (54.794506072998047, 1684.0948486328125), (55.935379028320312, 2352.20849609375), (59.061367034912109, 150258.359375), (59.392726898193359, 1680.7337646484375), (62.060897827148438, 3503.6689453125), (79.054763793945312, 3242.599365234375), (81.070838928222656, 2403.965087890625), (84.960487365722656, 3305.158447265625), (91.054916381835938, 4351.60205078125), (102.09160614013672, 11043.5634765625), (102.09813690185547, 1864.966796875), (102.94876861572266, 8689.2529296875), (103.05526733398438, 3041.23046875), (103.94886016845703, 4672.419921875), (107.04985809326172, 3181.3466796875), (109.41795349121094, 2240.40771484375), (114.94895935058594, 3412.9345703125), (114.95643615722656, 4228.0771484375), (115.05487823486328, 3903.56640625), (115.94903564453125, 2943.493896484375), (115.96491241455078, 2121.555419921875), (116.97219848632812, 8523.5703125), (117.05796051025391, 2632.357177734375), (117.07032775878906, 45787.01953125), (119.95136260986328, 2461.61962890625), (132.08131408691406, 4169.974609375), (133.97531127929688, 2672.0830078125), (134.06008911132812, 2478.961669921875), (143.0733642578125, 22812.994140625), (144.08102416992188, 888695.6875), (145.06553649902344, 2218.59619140625), (145.08425903320312, 36389.72265625), (155.97601318359375, 4561.86083984375), (156.97467041015625, 14538.22265625), (159.09211730957031, 3114.34619140625), (160.07638549804688, 7987.21484375), (174.98457336425781, 3450.28271484375), (177.95637512207031, 3556.4306640625), (178.95735168457031, 4668.49365234375), (183.93247985839844, 2669.823486328125), (184.96937561035156, 4016.427734375), (201.10472106933594, 2217.994140625), (201.92448425292969, 2334.42236328125), (201.94337463378906, 11494.947265625), (201.97341918945312, 3596.688232421875), (202.10600280761719, 4284.26318359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_URJCZGFYOSRITQ-ZETCQYMHSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00453326949313,"URJCZGFYOSRITQ-ZETCQYMHSA-N",123568,"CHEBI:64894///CHEBI:64899","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64894///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64899","A hydroxy monocarboxylic acid anion that is the conjugate base of [(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-enyl]acetic acid, arising from deprotonation of the carboxy group; major species at pH 7.3.///A 5-hydroxy monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-hydroxy-2,2,3-trimethylcyclopent-3-enyl group (the S-enantiomer).","C10H16O3",{"$nulls":3},"InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h7,11H,4-5H2,1-3H3,(H,12,13)/t7-/m0/s1","URJCZGFYOSRITQ-ZETCQYMHSA-N",{"$nulls":5},"CPD-14305",184.109944372,"[(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-en-1-yl]acetic acid","InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h7,11H,4-5H2,1-3H3,(H,12,13)","URJCZGFYOSRITQ-UHFFFAOYSA-N","InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h7,11H,4-5H2,1-3H3,(H,12,13)/t7-/m0/s1","URJCZGFYOSRITQ-ZETCQYMHSA-N",0,1,0,57339217,"http://pubchem.ncbi.nlm.nih.gov/compound/57339217","chebi///metacyc","[(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-en-1-yl]acetic acid///CHEBI:64899///[(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-enyl]acetic acid",null,123568,"CHEBI:64894///CHEBI:64899","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64894///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64899","A hydroxy monocarboxylic acid anion that is the conjugate base of [(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-enyl]acetic acid, arising from deprotonation of the carboxy group; major species at pH 7.3.///A 5-hydroxy monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-hydroxy-2,2,3-trimethylcyclopent-3-enyl group (the S-enantiomer).","C10H16O3",{"$nulls":3},"InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h7,11H,4-5H2,1-3H3,(H,12,13)/t7-/m0/s1","URJCZGFYOSRITQ-ZETCQYMHSA-N",{"$nulls":5},"CPD-14305",184.109944372,"[(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-en-1-yl]acetic acid","InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h7,11H,4-5H2,1-3H3,(H,12,13)","URJCZGFYOSRITQ-UHFFFAOYSA-N","InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h7,11H,4-5H2,1-3H3,(H,12,13)/t7-/m0/s1","URJCZGFYOSRITQ-ZETCQYMHSA-N",0,1,0,57339217,"http://pubchem.ncbi.nlm.nih.gov/compound/57339217","chebi///metacyc","[(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-en-1-yl]acetic acid///CHEBI:64899///[(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-enyl]acetic acid",null,12959,"ND","GenotypeAN2",-12454.8019535,4687.7125073,-2.6569039663,0.0326132901102,"202.0860@4.85",0.125398741626,4.85]
[202,5.2300429,1798844.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935417175292969, 15871.1513671875), (56.965629577636719, 1818.5927734375), (57.070819854736328, 1836.086669921875), (59.061344146728516, 100920.6328125), (66.158470153808594, 1687.8167724609375), (67.054862976074219, 2964.056640625), (68.423133850097656, 1728.6282958984375), (68.741226196289062, 1798.840576171875), (69.602775573730469, 1545.57861328125), (72.93804931640625, 2186.86328125), (79.054779052734375, 2502.583251953125), (86.7080078125, 1700.2509765625), (90.948036193847656, 2475.80419921875), (91.054794311523438, 3656.65771484375), (94.2886962890625, 1740.6241455078125), (95.086128234863281, 3562.550537109375), (97.008125305175781, 3401.25439453125), (98.981941223144531, 1806.8720703125), (102.09199523925781, 9018.841796875), (103.05448150634766, 7665.24755859375), (105.07038879394531, 4267.20458984375), (105.74764251708984, 1875.451171875), (105.96936798095703, 1930.52734375), (107.04933166503906, 2161.56103515625), (107.18491363525391, 1952.9776611328125), (114.48344421386719, 1885.667236328125), (115.05475616455078, 4405.36572265625), (117.057861328125, 2407.743408203125), (117.07022857666016, 41601.3203125), (118.06545257568359, 2131.544921875), (119.95745086669922, 4151.6611328125), (128.95155334472656, 13464.4755859375), (131.08706665039062, 2054.803466796875), (132.08096313476562, 2881.33349609375), (133.10089111328125, 2586.91064453125), (143.07330322265625, 16860.634765625), (144.0809326171875, 731214.1875), (145.06489562988281, 3134.866455078125), (145.08451843261719, 24254.197265625), (145.10243225097656, 2193.3642578125), (146.96145629882812, 13321.1025390625), (159.09178161621094, 4338.74365234375), (160.07589721679688, 9687.779296875), (172.3565673828125, 2063.070556640625), (201.10209655761719, 2403.09814453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YVVIHNCTCNPFJM-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0778837551513,"YVVIHNCTCNPFJM-UHFFFAOYSA-N",150951,"CHEBI:94497","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:94497",null,"C12H15N3",{"$nulls":3},"InChI=1S/C12H15N3/c13-5-7-15-9-11-3-1-2-10-8-14-6-4-12(10)11/h1-4,6,8,15H,5,7,9,13H2","YVVIHNCTCNPFJM-UHFFFAOYSA-N",{"$nulls":6},201.12659748,"BiomolKI_000005","InChI=1S/C12H15N3/c13-5-7-15-9-11-3-1-2-10-8-14-6-4-12(10)11/h1-4,6,8,15H,5,7,9,13H2","YVVIHNCTCNPFJM-UHFFFAOYSA-N","InChI=1S/C12H15N3/c13-5-7-15-9-11-3-1-2-10-8-14-6-4-12(10)11/h1-4,6,8,15H,5,7,9,13H2","YVVIHNCTCNPFJM-UHFFFAOYSA-N",0,1,0,24113957,"http://pubchem.ncbi.nlm.nih.gov/compound/24113957","chebi","BiomolKI_000005///BiomolKI2_000015///SCHEMBL14194581///HMS1990G11///ZINC38337236///AKOS012120180///CCG-100609///BRD-K09790412-001-01-2",null,150951,"CHEBI:94497","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:94497",null,"C12H15N3",{"$nulls":3},"InChI=1S/C12H15N3/c13-5-7-15-9-11-3-1-2-10-8-14-6-4-12(10)11/h1-4,6,8,15H,5,7,9,13H2","YVVIHNCTCNPFJM-UHFFFAOYSA-N",{"$nulls":6},201.12659748,"BiomolKI_000005","InChI=1S/C12H15N3/c13-5-7-15-9-11-3-1-2-10-8-14-6-4-12(10)11/h1-4,6,8,15H,5,7,9,13H2","YVVIHNCTCNPFJM-UHFFFAOYSA-N","InChI=1S/C12H15N3/c13-5-7-15-9-11-3-1-2-10-8-14-6-4-12(10)11/h1-4,6,8,15H,5,7,9,13H2","YVVIHNCTCNPFJM-UHFFFAOYSA-N",0,1,0,24113957,"http://pubchem.ncbi.nlm.nih.gov/compound/24113957","chebi","BiomolKI_000005///BiomolKI2_000015///SCHEMBL14194581///HMS1990G11///ZINC38337236///AKOS012120180///CCG-100609///BRD-K09790412-001-01-2",null,4400,"ND","GenotypeAN2",-315746.70782,114433.210451,-2.75922266426,0.0281274745999,"202.1341@1.73",0.113450943469,1.73]
[202,7.9719253,1180945,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.06134033203125, 78136.1328125), (62.060886383056641, 2462.335205078125), (78.931228637695312, 2516.402587890625), (90.161796569824219, 1799.57763671875), (102.09178924560547, 9906.7099609375), (103.05500030517578, 1964.12744140625), (103.86747741699219, 1829.7938232421875), (109.64902496337891, 2004.818115234375), (115.05435180664062, 2506.236083984375), (117.05803680419922, 2086.454345703125), (117.07028961181641, 25164.6171875), (127.23796844482422, 1975.607666015625), (128.14314270019531, 2084.04248046875), (137.96784973144531, 2442.00830078125), (143.07298278808594, 14950.4638671875), (144.08096313476562, 454879.875), (145.08413696289062, 15187.4501953125), (160.07435607910156, 2402.81591796875), (166.07313537597656, 1775.3721923828125), (170.9095458984375, 1964.97802734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SYJFEGQWDCRVNX-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",4.51469115264E-3,"SYJFEGQWDCRVNX-UHFFFAOYSA-N",117494,"CHEBI:64163","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64163","The organic cation formed formally by addition of an ethylene bridge between the nitrogen atoms of 2,2'-bipyridine. Most often available as the dibromide.","C12H12N2+2",{"$nulls":3},"InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2/q+2","SYJFEGQWDCRVNX-UHFFFAOYSA-N",null,"C18577","http://www.genome.jp/dbget-bin/www_bget?C18577",{"$nulls":3},184.098951224,"DIQUAT","InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2/q+2","SYJFEGQWDCRVNX-UHFFFAOYSA-N","InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2/q+2","SYJFEGQWDCRVNX-UHFFFAOYSA-N",0,1,2,6795,"http://pubchem.ncbi.nlm.nih.gov/compound/6795","chebi///wikidata","DIQUAT///Diquat dication///2764-72-9///Reglox///1,1'-Ethylene-2,2'-bipyridylium ion///1,1'-Ethylene-2,2'-bipyridyldylium ion///9,10-Dihydro-8a,10a-diazoniaphenanthrene///Diquat [ANSI:BSI:ISO]///CHEBI:64163///6,7-dihydrodipyrido[1,2-a:2',1'-c]pyrazinediium///EINECS 220-433-0///Dipyrido(1,2-a:2',1'-c)pyrazinediium, 6,7-dihydro-///9,10-Dihydro-8a,10a-diazoniaphenanthrene ion///6,7-Dihydrodipyrido(1,2-a:2',1'-c)pyrazinediium///6,7-Dihydrodipyrido(1,2-a:2',1'-c)pyrazinediylium///6,7-Dihydrodipyrido(1,2-a:2',1'-c)pyrazine-5,8-di-ium///6,7-Dihydrodipyrido[1,2-A:2',1'-C]pyrazinediylium///Dipyrido[1,2-a:2',1'-c]pyrazinediium, 6,7-dihydro-///diquatdication///Diquation///Diquat ion///AC1L1NBM///AC1Q1IP0///UNII-A9A615U4MP///SCHEMBL52885///A9A615U4MP///CHEMBL1625720///ZINC43472///AR-1L3043///ZINC00043472///C12H12N2+2///MCULE-1928612410///NCGC00163714-02///NCGC00163714-03///LS-62969///P596///PL003156///ZB001331///C18577///W-109136///Dipyrido(1,2-a:2',1'-c)pyrazinediium, 6,7-dihydro- (8CI)///Dipyrido(1,2-a:2',1'-c)pyrazinediium, 6,7-dihydro- (8CI)(9CI)///231-36-7///7??,10??-DIAZATRICYCLO[8.4.0.0(2),?]TETRADECA-1(14),2,4,6,10,12-HEXAENE-7,10-BIS(YLIUM)",null,117494,"CHEBI:64163","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64163","The organic cation formed formally by addition of an ethylene bridge between the nitrogen atoms of 2,2'-bipyridine. Most often available as the dibromide.","C12H12N2+2",{"$nulls":3},"InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2/q+2","SYJFEGQWDCRVNX-UHFFFAOYSA-N",null,"C18577","http://www.genome.jp/dbget-bin/www_bget?C18577",{"$nulls":3},184.098951224,"DIQUAT","InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2/q+2","SYJFEGQWDCRVNX-UHFFFAOYSA-N","InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2/q+2","SYJFEGQWDCRVNX-UHFFFAOYSA-N",0,1,2,6795,"http://pubchem.ncbi.nlm.nih.gov/compound/6795","chebi///wikidata","DIQUAT///Diquat dication///2764-72-9///Reglox///1,1'-Ethylene-2,2'-bipyridylium ion///1,1'-Ethylene-2,2'-bipyridyldylium ion///9,10-Dihydro-8a,10a-diazoniaphenanthrene///Diquat [ANSI:BSI:ISO]///CHEBI:64163///6,7-dihydrodipyrido[1,2-a:2',1'-c]pyrazinediium///EINECS 220-433-0///Dipyrido(1,2-a:2',1'-c)pyrazinediium, 6,7-dihydro-///9,10-Dihydro-8a,10a-diazoniaphenanthrene ion///6,7-Dihydrodipyrido(1,2-a:2',1'-c)pyrazinediium///6,7-Dihydrodipyrido(1,2-a:2',1'-c)pyrazinediylium///6,7-Dihydrodipyrido(1,2-a:2',1'-c)pyrazine-5,8-di-ium///6,7-Dihydrodipyrido[1,2-A:2',1'-C]pyrazinediylium///Dipyrido[1,2-a:2',1'-c]pyrazinediium, 6,7-dihydro-///diquatdication///Diquation///Diquat ion///AC1L1NBM///AC1Q1IP0///UNII-A9A615U4MP///SCHEMBL52885///A9A615U4MP///CHEMBL1625720///ZINC43472///AR-1L3043///ZINC00043472///C12H12N2+2///MCULE-1928612410///NCGC00163714-02///NCGC00163714-03///LS-62969///P596///PL003156///ZB001331///C18577///W-109136///Dipyrido(1,2-a:2',1'-c)pyrazinediium, 6,7-dihydro- (8CI)///Dipyrido(1,2-a:2',1'-c)pyrazinediium, 6,7-dihydro- (8CI)(9CI)///231-36-7///7??,10??-DIAZATRICYCLO[8.4.0.0(2),?]TETRADECA-1(14),2,4,6,10,12-HEXAENE-7,10-BIS(YLIUM)",null,4400,"ND","GenotypeAN2",-315746.70782,114433.210451,-2.75922266426,0.0281274745999,"202.1341@1.73",0.113450943469,1.73]
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Most often available as the dibromide.","C12H12N2+2",{"$nulls":3},"InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2/q+2","SYJFEGQWDCRVNX-UHFFFAOYSA-N",null,"C18577","http://www.genome.jp/dbget-bin/www_bget?C18577",{"$nulls":3},184.098951224,"DIQUAT","InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2/q+2","SYJFEGQWDCRVNX-UHFFFAOYSA-N","InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2/q+2","SYJFEGQWDCRVNX-UHFFFAOYSA-N",0,1,2,6795,"http://pubchem.ncbi.nlm.nih.gov/compound/6795","chebi///wikidata","DIQUAT///Diquat dication///2764-72-9///Reglox///1,1'-Ethylene-2,2'-bipyridylium ion///1,1'-Ethylene-2,2'-bipyridyldylium ion///9,10-Dihydro-8a,10a-diazoniaphenanthrene///Diquat [ANSI:BSI:ISO]///CHEBI:64163///6,7-dihydrodipyrido[1,2-a:2',1'-c]pyrazinediium///EINECS 220-433-0///Dipyrido(1,2-a:2',1'-c)pyrazinediium, 6,7-dihydro-///9,10-Dihydro-8a,10a-diazoniaphenanthrene ion///6,7-Dihydrodipyrido(1,2-a:2',1'-c)pyrazinediium///6,7-Dihydrodipyrido(1,2-a:2',1'-c)pyrazinediylium///6,7-Dihydrodipyrido(1,2-a:2',1'-c)pyrazine-5,8-di-ium///6,7-Dihydrodipyrido[1,2-A:2',1'-C]pyrazinediylium///Dipyrido[1,2-a:2',1'-c]pyrazinediium, 6,7-dihydro-///diquatdication///Diquation///Diquat ion///AC1L1NBM///AC1Q1IP0///UNII-A9A615U4MP///SCHEMBL52885///A9A615U4MP///CHEMBL1625720///ZINC43472///AR-1L3043///ZINC00043472///C12H12N2+2///MCULE-1928612410///NCGC00163714-02///NCGC00163714-03///LS-62969///P596///PL003156///ZB001331///C18577///W-109136///Dipyrido(1,2-a:2',1'-c)pyrazinediium, 6,7-dihydro- (8CI)///Dipyrido(1,2-a:2',1'-c)pyrazinediium, 6,7-dihydro- (8CI)(9CI)///231-36-7///7??,10??-DIAZATRICYCLO[8.4.0.0(2),?]TETRADECA-1(14),2,4,6,10,12-HEXAENE-7,10-BIS(YLIUM)",null,117494,"CHEBI:64163","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64163","The organic cation formed formally by addition of an ethylene bridge between the nitrogen atoms of 2,2'-bipyridine. Most often available as the dibromide.","C12H12N2+2",{"$nulls":3},"InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2/q+2","SYJFEGQWDCRVNX-UHFFFAOYSA-N",null,"C18577","http://www.genome.jp/dbget-bin/www_bget?C18577",{"$nulls":3},184.098951224,"DIQUAT","InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2/q+2","SYJFEGQWDCRVNX-UHFFFAOYSA-N","InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2/q+2","SYJFEGQWDCRVNX-UHFFFAOYSA-N",0,1,2,6795,"http://pubchem.ncbi.nlm.nih.gov/compound/6795","chebi///wikidata","DIQUAT///Diquat dication///2764-72-9///Reglox///1,1'-Ethylene-2,2'-bipyridylium ion///1,1'-Ethylene-2,2'-bipyridyldylium ion///9,10-Dihydro-8a,10a-diazoniaphenanthrene///Diquat [ANSI:BSI:ISO]///CHEBI:64163///6,7-dihydrodipyrido[1,2-a:2',1'-c]pyrazinediium///EINECS 220-433-0///Dipyrido(1,2-a:2',1'-c)pyrazinediium, 6,7-dihydro-///9,10-Dihydro-8a,10a-diazoniaphenanthrene ion///6,7-Dihydrodipyrido(1,2-a:2',1'-c)pyrazinediium///6,7-Dihydrodipyrido(1,2-a:2',1'-c)pyrazinediylium///6,7-Dihydrodipyrido(1,2-a:2',1'-c)pyrazine-5,8-di-ium///6,7-Dihydrodipyrido[1,2-A:2',1'-C]pyrazinediylium///Dipyrido[1,2-a:2',1'-c]pyrazinediium, 6,7-dihydro-///diquatdication///Diquation///Diquat ion///AC1L1NBM///AC1Q1IP0///UNII-A9A615U4MP///SCHEMBL52885///A9A615U4MP///CHEMBL1625720///ZINC43472///AR-1L3043///ZINC00043472///C12H12N2+2///MCULE-1928612410///NCGC00163714-02///NCGC00163714-03///LS-62969///P596///PL003156///ZB001331///C18577///W-109136///Dipyrido(1,2-a:2',1'-c)pyrazinediium, 6,7-dihydro- (8CI)///Dipyrido(1,2-a:2',1'-c)pyrazinediium, 6,7-dihydro- (8CI)(9CI)///231-36-7///7??,10??-DIAZATRICYCLO[8.4.0.0(2),?]TETRADECA-1(14),2,4,6,10,12-HEXAENE-7,10-BIS(YLIUM)",null,12959,"ND","GenotypeAN2",-12454.8019535,4687.7125073,-2.6569039663,0.0326132901102,"202.0860@4.85",0.125398741626,4.85]
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(133.0843505859375, 6484.01171875), (142.06524658203125, 4879.6015625), (143.07316589355469, 62187.5703125), (144.0809326171875, 2182949.5), (145.06495666503906, 13324.81640625), (145.08444213867188, 79641.7265625), (146.06024169921875, 6334.6396484375), (146.96107482910156, 5598.96044921875), (150.70045471191406, 3252.491455078125), (155.06011962890625, 12265.685546875), (159.09196472167969, 83350.96875), (160.07577514648438, 12378.625), (160.09556579589844, 27208.552734375), (184.13368225097656, 3396.308349609375), (190.55491638183594, 3012.36376953125), (201.10285949707031, 29271.65234375), (201.1195068359375, 2747.936279296875), (202.10517883300781, 13730.4580078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AWQSAIIDOMEEOD-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00385870714805,"AWQSAIIDOMEEOD-UHFFFAOYSA-N",6340,{"$nulls":3},"C10H16O3",{"$nulls":3},"InChI=1S/C10H16O3/c1-7(11)4-5-8-6-9(12)13-10(8,2)3/h8H,4-6H2,1-3H3","AWQSAIIDOMEEOD-UHFFFAOYSA-N",null,"C06066","http://www.genome.jp/dbget-bin/www_bget?C06066",null,null,"CPD-789",184.109944372,"HEPTANOIC ACID LACTONE DERIV","InChI=1S/C10H16O3/c1-7(11)4-5-8-6-9(12)13-10(8,2)3/h8H,4-6H2,1-3H3","AWQSAIIDOMEEOD-UHFFFAOYSA-N","InChI=1S/C10H16O3/c1-7(11)4-5-8-6-9(12)13-10(8,2)3/h8H,4-6H2,1-3H3","AWQSAIIDOMEEOD-UHFFFAOYSA-N",0,1,0,138243,"http://pubchem.ncbi.nlm.nih.gov/compound/138243","metacyc","HEPTANOIC ACID LACTONE DERIV///NSC45645///4436-81-1///2(3H)-Furanone, dihydro-5,5-dimethyl-4-(3-oxobutyl)-///4,5-Dihydro-5,5-dimethyl-4-(3-oxobutyl)furan-2(3H)-one///16091-70-6///HEPTANOIC ACID,///AC1L3CDV///AC1Q1K5S///SCHEMBL7128855///Heptanoic acid lactone derivative///AWQSAIIDOMEEOD-UHFFFAOYSA-N///NSC36847///NSC-36847///NSC-45645///NSC127945///NSC140621///NSC140633///AKOS006346009///MCULE-6610625549///NSC-127945///NSC-140621///NSC-140633///AK259403///HE105296///HE315846///5,5-dimethyl-4-(3-oxobutyl)oxolan-2-one///19837P///2(3H)-Furanone,5-dimethyl-4-(3-oxobutyl)-///C06066///5,5-Dimethyl-4-(3-oxobutyl)tetrahydrofuran-2-one///5,5-Dimethyl-4-(3-Oxo-Butyl)-Dihydro-Furan-2-One///5,5-Dimethyl-4-(3-oxobutyl)dihydro-2(3H)-furanone///5,5-Dimethyl-4-(3-oxobutyl)dihydrofuran-2(3H)-one///5,5-Dimethyl-4-(3-oxobutyl)dihydro-2(3H)-furanone #///(R)-5,5-dimethyl-4-(3'-oxobutyl)-4,5-dihydrofuran-2(3H)-one///4-HYDROXY-4-METHYL-3-(3-OXOBUTYL)-VALERIC ACID ?-LACTONE",null,6340,{"$nulls":3},"C10H16O3",{"$nulls":3},"InChI=1S/C10H16O3/c1-7(11)4-5-8-6-9(12)13-10(8,2)3/h8H,4-6H2,1-3H3","AWQSAIIDOMEEOD-UHFFFAOYSA-N",null,"C06066","http://www.genome.jp/dbget-bin/www_bget?C06066",null,null,"CPD-789",184.109944372,"HEPTANOIC ACID LACTONE DERIV","InChI=1S/C10H16O3/c1-7(11)4-5-8-6-9(12)13-10(8,2)3/h8H,4-6H2,1-3H3","AWQSAIIDOMEEOD-UHFFFAOYSA-N","InChI=1S/C10H16O3/c1-7(11)4-5-8-6-9(12)13-10(8,2)3/h8H,4-6H2,1-3H3","AWQSAIIDOMEEOD-UHFFFAOYSA-N",0,1,0,138243,"http://pubchem.ncbi.nlm.nih.gov/compound/138243","metacyc","HEPTANOIC ACID LACTONE DERIV///NSC45645///4436-81-1///2(3H)-Furanone, dihydro-5,5-dimethyl-4-(3-oxobutyl)-///4,5-Dihydro-5,5-dimethyl-4-(3-oxobutyl)furan-2(3H)-one///16091-70-6///HEPTANOIC ACID,///AC1L3CDV///AC1Q1K5S///SCHEMBL7128855///Heptanoic acid lactone derivative///AWQSAIIDOMEEOD-UHFFFAOYSA-N///NSC36847///NSC-36847///NSC-45645///NSC127945///NSC140621///NSC140633///AKOS006346009///MCULE-6610625549///NSC-127945///NSC-140621///NSC-140633///AK259403///HE105296///HE315846///5,5-dimethyl-4-(3-oxobutyl)oxolan-2-one///19837P///2(3H)-Furanone,5-dimethyl-4-(3-oxobutyl)-///C06066///5,5-Dimethyl-4-(3-oxobutyl)tetrahydrofuran-2-one///5,5-Dimethyl-4-(3-Oxo-Butyl)-Dihydro-Furan-2-One///5,5-Dimethyl-4-(3-oxobutyl)dihydro-2(3H)-furanone///5,5-Dimethyl-4-(3-oxobutyl)dihydrofuran-2(3H)-one///5,5-Dimethyl-4-(3-oxobutyl)dihydro-2(3H)-furanone #///(R)-5,5-dimethyl-4-(3'-oxobutyl)-4,5-dihydrofuran-2(3H)-one///4-HYDROXY-4-METHYL-3-(3-OXOBUTYL)-VALERIC ACID ?-LACTONE",null,12959,"ND","GenotypeAN2",-12454.8019535,4687.7125073,-2.6569039663,0.0326132901102,"202.0860@4.85",0.125398741626,4.85]
[202,6.353289,1791339,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.515338897705078, 1589.3275146484375), (55.935317993164062, 13438.55859375), (57.033672332763672, 1670.348388671875), (57.070644378662109, 2073.870361328125), (59.061344146728516, 121377.0859375), (59.611152648925781, 1551.0419921875), (61.247859954833984, 1727.57666015625), (62.060951232910156, 2228.219482421875), (65.8917236328125, 1519.5169677734375), (67.055191040039062, 1777.930419921875), (72.937950134277344, 2877.186767578125), (76.933815002441406, 2026.191162109375), (78.931228637695312, 3300.239990234375), (80.230392456054688, 1971.006591796875), (84.960052490234375, 2735.80322265625), (88.31976318359375, 1794.1097412109375), (92.454124450683594, 1817.294189453125), (97.008399963378906, 2477.55029296875), (98.894210815429688, 1883.906005859375), (102.09190368652344, 4692.0126953125), (103.05461883544922, 4830.2587890625), (103.52153778076172, 1682.0234375), (105.07100677490234, 1833.26611328125), (112.03971862792969, 2015.1044921875), (115.05485534667969, 3720.622802734375), (117.05735015869141, 2325.262451171875), (117.07044982910156, 32785.87890625), (119.95731353759766, 3800.59716796875), (128.05010986328125, 1864.7977294921875), (128.95112609863281, 9330.7490234375), (133.97071838378906, 2344.377685546875), (143.07325744628906, 20626.91015625), (144.08094787597656, 739127.875), (145.06498718261719, 4157.85498046875), (145.08407592773438, 30480.330078125), (146.96136474609375, 9797.5029296875), (160.07548522949219, 7856.1337890625), (201.10310363769531, 3993.48583984375), (202.10568237304688, 4043.06005859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SYJFEGQWDCRVNX-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",4.37476689676E-3,"SYJFEGQWDCRVNX-UHFFFAOYSA-N",117494,"CHEBI:64163","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64163","The organic cation formed formally by addition of an ethylene bridge between the nitrogen atoms of 2,2'-bipyridine. Most often available as the dibromide.","C12H12N2+2",{"$nulls":3},"InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2/q+2","SYJFEGQWDCRVNX-UHFFFAOYSA-N",null,"C18577","http://www.genome.jp/dbget-bin/www_bget?C18577",{"$nulls":3},184.098951224,"DIQUAT","InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2/q+2","SYJFEGQWDCRVNX-UHFFFAOYSA-N","InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2/q+2","SYJFEGQWDCRVNX-UHFFFAOYSA-N",0,1,2,6795,"http://pubchem.ncbi.nlm.nih.gov/compound/6795","chebi///wikidata","DIQUAT///Diquat dication///2764-72-9///Reglox///1,1'-Ethylene-2,2'-bipyridylium ion///1,1'-Ethylene-2,2'-bipyridyldylium ion///9,10-Dihydro-8a,10a-diazoniaphenanthrene///Diquat [ANSI:BSI:ISO]///CHEBI:64163///6,7-dihydrodipyrido[1,2-a:2',1'-c]pyrazinediium///EINECS 220-433-0///Dipyrido(1,2-a:2',1'-c)pyrazinediium, 6,7-dihydro-///9,10-Dihydro-8a,10a-diazoniaphenanthrene ion///6,7-Dihydrodipyrido(1,2-a:2',1'-c)pyrazinediium///6,7-Dihydrodipyrido(1,2-a:2',1'-c)pyrazinediylium///6,7-Dihydrodipyrido(1,2-a:2',1'-c)pyrazine-5,8-di-ium///6,7-Dihydrodipyrido[1,2-A:2',1'-C]pyrazinediylium///Dipyrido[1,2-a:2',1'-c]pyrazinediium, 6,7-dihydro-///diquatdication///Diquation///Diquat ion///AC1L1NBM///AC1Q1IP0///UNII-A9A615U4MP///SCHEMBL52885///A9A615U4MP///CHEMBL1625720///ZINC43472///AR-1L3043///ZINC00043472///C12H12N2+2///MCULE-1928612410///NCGC00163714-02///NCGC00163714-03///LS-62969///P596///PL003156///ZB001331///C18577///W-109136///Dipyrido(1,2-a:2',1'-c)pyrazinediium, 6,7-dihydro- (8CI)///Dipyrido(1,2-a:2',1'-c)pyrazinediium, 6,7-dihydro- (8CI)(9CI)///231-36-7///7??,10??-DIAZATRICYCLO[8.4.0.0(2),?]TETRADECA-1(14),2,4,6,10,12-HEXAENE-7,10-BIS(YLIUM)",null,117494,"CHEBI:64163","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64163","The organic cation formed formally by addition of an ethylene bridge between the nitrogen atoms of 2,2'-bipyridine. Most often available as the dibromide.","C12H12N2+2",{"$nulls":3},"InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2/q+2","SYJFEGQWDCRVNX-UHFFFAOYSA-N",null,"C18577","http://www.genome.jp/dbget-bin/www_bget?C18577",{"$nulls":3},184.098951224,"DIQUAT","InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2/q+2","SYJFEGQWDCRVNX-UHFFFAOYSA-N","InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2/q+2","SYJFEGQWDCRVNX-UHFFFAOYSA-N",0,1,2,6795,"http://pubchem.ncbi.nlm.nih.gov/compound/6795","chebi///wikidata","DIQUAT///Diquat dication///2764-72-9///Reglox///1,1'-Ethylene-2,2'-bipyridylium ion///1,1'-Ethylene-2,2'-bipyridyldylium ion///9,10-Dihydro-8a,10a-diazoniaphenanthrene///Diquat [ANSI:BSI:ISO]///CHEBI:64163///6,7-dihydrodipyrido[1,2-a:2',1'-c]pyrazinediium///EINECS 220-433-0///Dipyrido(1,2-a:2',1'-c)pyrazinediium, 6,7-dihydro-///9,10-Dihydro-8a,10a-diazoniaphenanthrene ion///6,7-Dihydrodipyrido(1,2-a:2',1'-c)pyrazinediium///6,7-Dihydrodipyrido(1,2-a:2',1'-c)pyrazinediylium///6,7-Dihydrodipyrido(1,2-a:2',1'-c)pyrazine-5,8-di-ium///6,7-Dihydrodipyrido[1,2-A:2',1'-C]pyrazinediylium///Dipyrido[1,2-a:2',1'-c]pyrazinediium, 6,7-dihydro-///diquatdication///Diquation///Diquat ion///AC1L1NBM///AC1Q1IP0///UNII-A9A615U4MP///SCHEMBL52885///A9A615U4MP///CHEMBL1625720///ZINC43472///AR-1L3043///ZINC00043472///C12H12N2+2///MCULE-1928612410///NCGC00163714-02///NCGC00163714-03///LS-62969///P596///PL003156///ZB001331///C18577///W-109136///Dipyrido(1,2-a:2',1'-c)pyrazinediium, 6,7-dihydro- (8CI)///Dipyrido(1,2-a:2',1'-c)pyrazinediium, 6,7-dihydro- (8CI)(9CI)///231-36-7///7??,10??-DIAZATRICYCLO[8.4.0.0(2),?]TETRADECA-1(14),2,4,6,10,12-HEXAENE-7,10-BIS(YLIUM)",null,12959,"ND","GenotypeAN2",-12454.8019535,4687.7125073,-2.6569039663,0.0326132901102,"202.0860@4.85",0.125398741626,4.85]
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0.00054857990946]",0.000753097480861,"YBQZXXMEJHZYMB-UHFFFAOYSA-N",145914,{"$nulls":3},"C12H12N2",{"$nulls":3},"InChI=1S/C12H12N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10,13-14H","YBQZXXMEJHZYMB-UHFFFAOYSA-N",{"$nulls":6},184.100048384,"1,2-DIPHENYLHYDRAZINE","InChI=1S/C12H12N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10,13-14H","YBQZXXMEJHZYMB-UHFFFAOYSA-N","InChI=1S/C12H12N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10,13-14H","YBQZXXMEJHZYMB-UHFFFAOYSA-N",0,1,0,31222,"http://pubchem.ncbi.nlm.nih.gov/compound/31222","wikidata","1,2-DIPHENYLHYDRAZINE///Hydrazobenzene///122-66-7///1,2-diphenyldiazane///N,N'-Diphenylhydrazine///N,N'-Bianiline///Benzene, hydrazodi-///Hydrazobenzen///Hydrazine, 1,2-diphenyl-///DIPHENYLHYDRAZINE///(sym)-Diphenylhydrazine///NCI-C01854///RCRA waste number U109///Benzene, 1,1'-hydrazobis-///Hydrazine, diphenyl-///Hydrazobenzen [Czech]///1,1'-Hydrazodibenzene///NSC 3510///UNII-1G3CS09TUK///Symmetrical diphenyl hydrazine///CCRIS 337///HSDB 2882///YBQZXXMEJHZYMB-UHFFFAOYSA-N///C12H12N2///EINECS 204-563-5///BRN 0639793///AI3-15365///DSSTox_CID_710///DSSTox_RID_75751///DSSTox_GSID_20710///38622-18-3///CAS-122-66-7///hydrazodibenzene///1,2-Diphenyldrazine///Hydrazine,2-diphenyl-///PubChem16518///ACMC-209alo///1,2-diphenyl-hydrazine///Benzene,1'-hydrazobis-///WLN: RMMR///Diphenylhydrazine, 1,2-///sym-DIPHENYLHYDRAZINE///1G3CS09TUK///SCHEMBL51179///442232U_SUPELCO///1,2-Diphenylhydrazine (9CI)///126721_ALDRICH///AC1L1L67///CHEMBL558459///CTK3J2883",null,145914,{"$nulls":3},"C12H12N2",{"$nulls":3},"InChI=1S/C12H12N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10,13-14H","YBQZXXMEJHZYMB-UHFFFAOYSA-N",{"$nulls":6},184.100048384,"1,2-DIPHENYLHYDRAZINE","InChI=1S/C12H12N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10,13-14H","YBQZXXMEJHZYMB-UHFFFAOYSA-N","InChI=1S/C12H12N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10,13-14H","YBQZXXMEJHZYMB-UHFFFAOYSA-N",0,1,0,31222,"http://pubchem.ncbi.nlm.nih.gov/compound/31222","wikidata","1,2-DIPHENYLHYDRAZINE///Hydrazobenzene///122-66-7///1,2-diphenyldiazane///N,N'-Diphenylhydrazine///N,N'-Bianiline///Benzene, hydrazodi-///Hydrazobenzen///Hydrazine, 1,2-diphenyl-///DIPHENYLHYDRAZINE///(sym)-Diphenylhydrazine///NCI-C01854///RCRA waste number U109///Benzene, 1,1'-hydrazobis-///Hydrazine, diphenyl-///Hydrazobenzen [Czech]///1,1'-Hydrazodibenzene///NSC 3510///UNII-1G3CS09TUK///Symmetrical diphenyl hydrazine///CCRIS 337///HSDB 2882///YBQZXXMEJHZYMB-UHFFFAOYSA-N///C12H12N2///EINECS 204-563-5///BRN 0639793///AI3-15365///DSSTox_CID_710///DSSTox_RID_75751///DSSTox_GSID_20710///38622-18-3///CAS-122-66-7///hydrazodibenzene///1,2-Diphenyldrazine///Hydrazine,2-diphenyl-///PubChem16518///ACMC-209alo///1,2-diphenyl-hydrazine///Benzene,1'-hydrazobis-///WLN: RMMR///Diphenylhydrazine, 1,2-///sym-DIPHENYLHYDRAZINE///1G3CS09TUK///SCHEMBL51179///442232U_SUPELCO///1,2-Diphenylhydrazine (9CI)///126721_ALDRICH///AC1L1L67///CHEMBL558459///CTK3J2883",null,12959,"ND","GenotypeAN2",-12454.8019535,4687.7125073,-2.6569039663,0.0326132901102,"202.0860@4.85",0.125398741626,4.85]
[202,9.612802,394370.125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.332607269287109, 1532.4425048828125), (59.061466217041016, 32838.8828125), (59.627555847167969, 1458.3677978515625), (71.726242065429688, 1683.3743896484375), (74.000419616699219, 1678.3203125), (80.010574340820312, 1642.401611328125), (87.561332702636719, 1736.24365234375), (102.09209442138672, 7997.75244140625), (105.08289337158203, 1653.52001953125), (118.82343292236328, 1882.0518798828125), (128.14390563964844, 3438.6171875), (144.08128356933594, 143294.984375), (145.08456420898438, 4070.95849609375), (145.70281982421875, 1942.87255859375), (153.09837341308594, 1982.265380859375), (176.22724914550781, 2343.161376953125), (178.96043395996094, 1871.82373046875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VRCGDJCVKWWRME-RQJHMYQMSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00364177704069,"VRCGDJCVKWWRME-RQJHMYQMSA-N",130051,{"$nulls":3},"C10H16O3",{"$nulls":3},"InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7H,4-5H2,1-3H3,(H,12,13)/t6-,7+/m1/s1","VRCGDJCVKWWRME-RQJHMYQMSA-N",{"$nulls":5},"CPD-14308",184.109944372,"[(1S,3S)-2,2,3-trimethyl-4-oxocyclopentyl]acetate","InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7H,4-5H2,1-3H3,(H,12,13)","VRCGDJCVKWWRME-UHFFFAOYSA-N","InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7H,4-5H2,1-3H3,(H,12,13)/t6-,7+/m1/s1","VRCGDJCVKWWRME-RQJHMYQMSA-N",0,1,0,90659157,"http://pubchem.ncbi.nlm.nih.gov/compound/90659157","metacyc","[(1S,3S)-2,2,3-trimethyl-4-oxocyclopentyl]acetate",null,130051,{"$nulls":3},"C10H16O3",{"$nulls":3},"InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7H,4-5H2,1-3H3,(H,12,13)/t6-,7+/m1/s1","VRCGDJCVKWWRME-RQJHMYQMSA-N",{"$nulls":5},"CPD-14308",184.109944372,"[(1S,3S)-2,2,3-trimethyl-4-oxocyclopentyl]acetate","InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7H,4-5H2,1-3H3,(H,12,13)","VRCGDJCVKWWRME-UHFFFAOYSA-N","InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7H,4-5H2,1-3H3,(H,12,13)/t6-,7+/m1/s1","VRCGDJCVKWWRME-RQJHMYQMSA-N",0,1,0,90659157,"http://pubchem.ncbi.nlm.nih.gov/compound/90659157","metacyc","[(1S,3S)-2,2,3-trimethyl-4-oxocyclopentyl]acetate",null,12959,"ND","GenotypeAN2",-12454.8019535,4687.7125073,-2.6569039663,0.0326132901102,"202.0860@4.85",0.125398741626,4.85]
[202,9.612802,394370.125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.332607269287109, 1532.4425048828125), (59.061466217041016, 32838.8828125), (59.627555847167969, 1458.3677978515625), (71.726242065429688, 1683.3743896484375), (74.000419616699219, 1678.3203125), (80.010574340820312, 1642.401611328125), (87.561332702636719, 1736.24365234375), (102.09209442138672, 7997.75244140625), (105.08289337158203, 1653.52001953125), (118.82343292236328, 1882.0518798828125), (128.14390563964844, 3438.6171875), (144.08128356933594, 143294.984375), (145.08456420898438, 4070.95849609375), (145.70281982421875, 1942.87255859375), (153.09837341308594, 1982.265380859375), (176.22724914550781, 2343.161376953125), (178.96043395996094, 1871.82373046875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GIFAYASOTQVRTG-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0106204687663,"GIFAYASOTQVRTG-UHFFFAOYSA-N",35103,{"$nulls":3},"C10H16O3","HMDB39710","http://www.hmdb.ca/metabolites/HMDB39710",null,"InChI=1S/C10H16O3/c1-8(11)10(13-9(2)12)6-4-3-5-7-10/h3-7H2,1-2H3","GIFAYASOTQVRTG-UHFFFAOYSA-N",{"$nulls":6},184.109944372,"1-Acetylcyclohexyl acetate","InChI=1S/C10H16O3/c1-8(11)10(13-9(2)12)6-4-3-5-7-10/h3-7H2,1-2H3","GIFAYASOTQVRTG-UHFFFAOYSA-N","InChI=1S/C10H16O3/c1-8(11)10(13-9(2)12)6-4-3-5-7-10/h3-7H2,1-2H3","GIFAYASOTQVRTG-UHFFFAOYSA-N",0,1,0,62017,"http://pubchem.ncbi.nlm.nih.gov/compound/62017","hmdb","1-Acetylcyclohexyl acetate///UNII-987IZ840TA///52789-73-8///1-(1-(Acetyloxy)cyclohexyl)ethanone///1-[1-(Acetyloxy)cyclohexyl]ethanone///1-Hydroxycyclohexyl methyl ketone acetate///AC1L1WC4///(1-acetylcyclohexyl) acetate///1-Acetoxy-1-acetylcyclohexane///FEMA No. 3701///SCHEMBL3505624///CTK4J6508///1-Acetoxycyclohexyl methyl ketone///Methyl 1-acetoxycyclohexyl ketone///987IZ840TA///ZINC1850419///EINECS 258-186-6///Ethanone,1-[1-(acetyloxy)cyclohexyl]-///Ethanone, 1-(1-(acetyloxy)cyclohexyl)-///OR046417///OR091102///Ketone, 1-hydroxycyclohexyl methyl, acetate",null,35103,{"$nulls":3},"C10H16O3","HMDB39710","http://www.hmdb.ca/metabolites/HMDB39710",null,"InChI=1S/C10H16O3/c1-8(11)10(13-9(2)12)6-4-3-5-7-10/h3-7H2,1-2H3","GIFAYASOTQVRTG-UHFFFAOYSA-N",{"$nulls":6},184.109944372,"1-Acetylcyclohexyl acetate","InChI=1S/C10H16O3/c1-8(11)10(13-9(2)12)6-4-3-5-7-10/h3-7H2,1-2H3","GIFAYASOTQVRTG-UHFFFAOYSA-N","InChI=1S/C10H16O3/c1-8(11)10(13-9(2)12)6-4-3-5-7-10/h3-7H2,1-2H3","GIFAYASOTQVRTG-UHFFFAOYSA-N",0,1,0,62017,"http://pubchem.ncbi.nlm.nih.gov/compound/62017","hmdb","1-Acetylcyclohexyl acetate///UNII-987IZ840TA///52789-73-8///1-(1-(Acetyloxy)cyclohexyl)ethanone///1-[1-(Acetyloxy)cyclohexyl]ethanone///1-Hydroxycyclohexyl methyl ketone acetate///AC1L1WC4///(1-acetylcyclohexyl) acetate///1-Acetoxy-1-acetylcyclohexane///FEMA No. 3701///SCHEMBL3505624///CTK4J6508///1-Acetoxycyclohexyl methyl ketone///Methyl 1-acetoxycyclohexyl ketone///987IZ840TA///ZINC1850419///EINECS 258-186-6///Ethanone,1-[1-(acetyloxy)cyclohexyl]-///Ethanone, 1-(1-(acetyloxy)cyclohexyl)-///OR046417///OR091102///Ketone, 1-hydroxycyclohexyl methyl, acetate",null,12959,"ND","GenotypeAN2",-12454.8019535,4687.7125073,-2.6569039663,0.0326132901102,"202.0860@4.85",0.125398741626,4.85]
[202,2.8476223,388358496,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.524677276611328, 183643.0), (54.027999877929688, 182925.859375), (59.061443328857422, 27888844.0), (61.699932098388672, 176759.40625), (107.86812591552734, 257009.421875), (117.07048034667969, 429964.53125), (132.17477416992188, 232230.890625), (143.07398986816406, 327310.625), (144.08126831054688, 107735904.0), (145.08444213867188, 4484506.0), (157.54454040527344, 198638.078125), (185.10844421386719, 208977.03125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YVVIHNCTCNPFJM-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0883450772018,"YVVIHNCTCNPFJM-UHFFFAOYSA-N",150951,"CHEBI:94497","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:94497",null,"C12H15N3",{"$nulls":3},"InChI=1S/C12H15N3/c13-5-7-15-9-11-3-1-2-10-8-14-6-4-12(10)11/h1-4,6,8,15H,5,7,9,13H2","YVVIHNCTCNPFJM-UHFFFAOYSA-N",{"$nulls":6},201.12659748,"BiomolKI_000005","InChI=1S/C12H15N3/c13-5-7-15-9-11-3-1-2-10-8-14-6-4-12(10)11/h1-4,6,8,15H,5,7,9,13H2","YVVIHNCTCNPFJM-UHFFFAOYSA-N","InChI=1S/C12H15N3/c13-5-7-15-9-11-3-1-2-10-8-14-6-4-12(10)11/h1-4,6,8,15H,5,7,9,13H2","YVVIHNCTCNPFJM-UHFFFAOYSA-N",0,1,0,24113957,"http://pubchem.ncbi.nlm.nih.gov/compound/24113957","chebi","BiomolKI_000005///BiomolKI2_000015///SCHEMBL14194581///HMS1990G11///ZINC38337236///AKOS012120180///CCG-100609///BRD-K09790412-001-01-2",null,150951,"CHEBI:94497","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:94497",null,"C12H15N3",{"$nulls":3},"InChI=1S/C12H15N3/c13-5-7-15-9-11-3-1-2-10-8-14-6-4-12(10)11/h1-4,6,8,15H,5,7,9,13H2","YVVIHNCTCNPFJM-UHFFFAOYSA-N",{"$nulls":6},201.12659748,"BiomolKI_000005","InChI=1S/C12H15N3/c13-5-7-15-9-11-3-1-2-10-8-14-6-4-12(10)11/h1-4,6,8,15H,5,7,9,13H2","YVVIHNCTCNPFJM-UHFFFAOYSA-N","InChI=1S/C12H15N3/c13-5-7-15-9-11-3-1-2-10-8-14-6-4-12(10)11/h1-4,6,8,15H,5,7,9,13H2","YVVIHNCTCNPFJM-UHFFFAOYSA-N",0,1,0,24113957,"http://pubchem.ncbi.nlm.nih.gov/compound/24113957","chebi","BiomolKI_000005///BiomolKI2_000015///SCHEMBL14194581///HMS1990G11///ZINC38337236///AKOS012120180///CCG-100609///BRD-K09790412-001-01-2",null,13025,"ND","GenotypeAN2",-15183.2489255,5558.37242573,-2.73159978544,0.0292709873756,"202.0864@6.29",0.11676927925,6.29]
[202,2.8476223,388358496,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.524677276611328, 183643.0), (54.027999877929688, 182925.859375), (59.061443328857422, 27888844.0), (61.699932098388672, 176759.40625), (107.86812591552734, 257009.421875), (117.07048034667969, 429964.53125), (132.17477416992188, 232230.890625), (143.07398986816406, 327310.625), (144.08126831054688, 107735904.0), (145.08444213867188, 4484506.0), (157.54454040527344, 198638.078125), (185.10844421386719, 208977.03125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ICSVRXLISHBJRU-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.203123043962,"ICSVRXLISHBJRU-UHFFFAOYSA-N",195882,null,null,"No description","C10H16O3",{"$nulls":3},"InChI=1S/C10H16O3/c1-7-4-5-8(10(2,3)12)13-9(11)6-7/h6,8,12H,4-5H2,1-3H3","ICSVRXLISHBJRU-UHFFFAOYSA-N",{"$nulls":6},184.109944372,"Untitled","InChI=1S/C10H16O3/c1-7-4-5-8(10(2,3)12)13-9(11)6-7/h6,8,12H,4-5H2,1-3H3","ICSVRXLISHBJRU-UHFFFAOYSA-N","InChI=1S/C10H16O3/c1-7-4-5-8(10(2,3)12)13-9(11)6-7/h6,8,12H,4-5H2,1-3H3","ICSVRXLISHBJRU-UHFFFAOYSA-N",0,0,0,{"$nulls":5},195882,null,null,"No description","C10H16O3",{"$nulls":3},"InChI=1S/C10H16O3/c1-7-4-5-8(10(2,3)12)13-9(11)6-7/h6,8,12H,4-5H2,1-3H3","ICSVRXLISHBJRU-UHFFFAOYSA-N",{"$nulls":6},184.109944372,"Untitled","InChI=1S/C10H16O3/c1-7-4-5-8(10(2,3)12)13-9(11)6-7/h6,8,12H,4-5H2,1-3H3","ICSVRXLISHBJRU-UHFFFAOYSA-N","InChI=1S/C10H16O3/c1-7-4-5-8(10(2,3)12)13-9(11)6-7/h6,8,12H,4-5H2,1-3H3","ICSVRXLISHBJRU-UHFFFAOYSA-N",0,0,0,{"$nulls":5},13025,"ND","GenotypeAN2",-15183.2489255,5558.37242573,-2.73159978544,0.0292709873756,"202.0864@6.29",0.11676927925,6.29]
[202,3.0221973,10959996,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.647674560546875, 5158.9296875), (56.965724945068359, 5079.47265625), (59.061443328857422, 928962.5), (60.064659118652344, 5829.25927734375), (75.910102844238281, 5555.32275390625), (94.667961120605469, 6114.92529296875), (95.085960388183594, 5877.84521484375), (97.980842590332031, 5984.6630859375), (102.09174346923828, 9111.3994140625), (107.86802673339844, 10938.4287109375), (109.68368530273438, 5726.4677734375), (114.95688629150391, 6672.791015625), (117.07064819335938, 11805.9345703125), (123.40555572509766, 6320.4404296875), (128.14337158203125, 7982.7177734375), (128.95150756835938, 10038.4580078125), (132.08106994628906, 46832.6640625), (133.0845947265625, 11202.4208984375), (142.06582641601562, 58560.23046875), (143.07398986816406, 19475.6796875), (143.08477783203125, 7890.03076171875), (144.08125305175781, 3497094.75), (145.08460998535156, 151636.359375), (146.96224975585938, 8180.12255859375), (147.044677734375, 11743.7939453125), (158.02871704101562, 7605.17236328125), (159.09220886230469, 294712.03125), (160.07608032226562, 39359.47265625), (160.09571838378906, 115103.4296875), (170.06063842773438, 182250.421875), (185.10835266113281, 11629.7509765625), (201.10328674316406, 97904.6328125), (202.08634948730469, 65034.05859375), (202.10516357421875, 70369.2734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BUNUAXLBBKVLBE-WMCYJUNYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000276173659777,"BUNUAXLBBKVLBE-WMCYJUNYSA-N",12264,"CHEBI:69908","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69908","A natural product found in Bacillus species. ","C10H16O3",{"$nulls":3},"InChI=1S/C10H16O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h2,4,6,8-9,11H,3,5,7H2,1H3,(H,12,13)/b4-2+,8-6+/t9-/m1/s1","BUNUAXLBBKVLBE-WMCYJUNYSA-N",{"$nulls":6},184.109944372,"Ieodomycin D","InChI=1S/C10H16O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h2,4,6,8-9,11H,3,5,7H2,1H3,(H,12,13)","BUNUAXLBBKVLBE-UHFFFAOYSA-N","InChI=1S/C10H16O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h2,4,6,8-9,11H,3,5,7H2,1H3,(H,12,13)/b4-2+,8-6+/t9-/m1/s1","BUNUAXLBBKVLBE-WMCYJUNYSA-N",0,1,0,53387507,"http://pubchem.ncbi.nlm.nih.gov/compound/53387507","chebi","Ieodomycin D///CHEBI:69908///CHEMBL1814288///(2E,4E,9R)-9-hydroxydeca-2,4-dienoic acid",null,12264,"CHEBI:69908","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69908","A natural product found in Bacillus species. ","C10H16O3",{"$nulls":3},"InChI=1S/C10H16O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h2,4,6,8-9,11H,3,5,7H2,1H3,(H,12,13)/b4-2+,8-6+/t9-/m1/s1","BUNUAXLBBKVLBE-WMCYJUNYSA-N",{"$nulls":6},184.109944372,"Ieodomycin D","InChI=1S/C10H16O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h2,4,6,8-9,11H,3,5,7H2,1H3,(H,12,13)","BUNUAXLBBKVLBE-UHFFFAOYSA-N","InChI=1S/C10H16O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h2,4,6,8-9,11H,3,5,7H2,1H3,(H,12,13)/b4-2+,8-6+/t9-/m1/s1","BUNUAXLBBKVLBE-WMCYJUNYSA-N",0,1,0,53387507,"http://pubchem.ncbi.nlm.nih.gov/compound/53387507","chebi","Ieodomycin D///CHEBI:69908///CHEMBL1814288///(2E,4E,9R)-9-hydroxydeca-2,4-dienoic acid",null,12959,"ND","GenotypeAN2",-12454.8019535,4687.7125073,-2.6569039663,0.0326132901102,"202.0860@4.85",0.125398741626,4.85]
[202,2.6750676,142672048,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.840766906738281, 44370.40625), (56.717643737792969, 114215.0390625), (58.845016479492188, 47119.16796875), (59.061374664306641, 24839162.0), (60.058563232421875, 45121.83984375), (60.064727783203125, 132599.203125), (69.667160034179688, 70413.46875), (71.061386108398438, 72926.8671875), (72.868095397949219, 60247.74609375), (73.814712524414062, 49017.8671875), (92.145477294921875, 81089.9609375), (107.8717041015625, 289381.15625), (110.88047790527344, 49457.44921875), (115.054931640625, 121649.5859375), (117.05844116210938, 63744.296875), (117.07042694091797, 447257.4375), (143.07321166992188, 367338.03125), (144.08110046386719, 93602168.0), (145.08448791503906, 3725739.5), (145.09599304199219, 123640.0390625), (160.07560729980469, 226803.3125), (185.10842895507812, 391742.65625), (201.1029052734375, 129611.5390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HFACYLZERDEVSX-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.03120479079,"HFACYLZERDEVSX-UHFFFAOYSA-N",40712,"CHEBI:80495","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:80495","A member of the class of biphenyls that is 1,1'-biphenyl in which the hydrogen at the para-position of each phenyl group has been replaced by an amino group.","C12H12N2","HMDB41835","http://www.hmdb.ca/metabolites/HMDB41835",null,"InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2","HFACYLZERDEVSX-UHFFFAOYSA-N",null,"C16444","http://www.genome.jp/dbget-bin/www_bget?C16444",{"$nulls":3},184.100048384,"BENZIDINE","InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2","HFACYLZERDEVSX-UHFFFAOYSA-N","InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2","HFACYLZERDEVSX-UHFFFAOYSA-N",0,1,0,7111,"http://pubchem.ncbi.nlm.nih.gov/compound/7111","chebi///wikidata///hmdb","BENZIDINE///92-87-5///4,4'-Diaminobiphenyl///biphenyl-4,4'-diamine///p-Diaminodiphenyl///4,4'-Bianiline///4,4'-Biphenyldiamine///4,4'-Diaminodiphenyl///4,4'-Biphenylenediamine///4,4'-Diphenylenediamine///4-(4-aminophenyl)aniline///Benzidin///Benzidina///Benzydyna///p,p'-Diaminobiphenyl///Fast Corinth Base B///p,p-Bianiline///p,p'-Bianiline///p,p'-Dianiline///C.I. Azoic Diazo Component 112///[1,1'-Biphenyl]-4,4'-diamine///Benzioine///Benzidine base///4,4'-Diamino-1,1'-biphenyl///p-Benzidine///RCRA waste number U021///Benzidin [Czech]///Benzydyna [Polish]///Benzidina [Italian]///1,1'-Biphenyl-4,4'-Diamine///NCI-C03361///(1,1'-Biphenyl)-4,4'-diamine///Benzidine (and its salts)///RCRA waste no. U021///NSC 146476///Biphenyl, 4,4'-diamino-///CCRIS 71///HSDB 948///CI Azoic diazo component 112///C.I. 37225///CHEBI:80495///HFACYLZERDEVSX-UHFFFAOYSA-N///EINECS 202-199-1///UN1885///BRN 0742770///CI 37225///AI3-00140///DSSTox_CID_137///DSSTox_RID_75390///DSSTox_GSID_20137///4-(4-aminophenyl)phenylamine///CAS-92-87-5///Bensidine///di-phenylamine///[1,1'-Biphenyl]-4,4'-diamine, hydrochloride (1:2)///p,p'-diaminodiphenyl///[1,4'-diamine///Biphenyl,4'-diamino-///4.4'- diaminobiphenyl///Biphenyl,4,4'-diamino-///WLN: ZR DR DZ///Oprea1_312205///SCHEMBL29021///biphenyl -4,4'-ylenediamine///MLS002303016///48504_SUPELCO///ARONIS24425///B1883_SIGMA///B3503_SIGMA///BIDD:GT0832///CHEMBL15901///UNII-2X02101HVF///531-86-2 (monosulfate)///46080_RIEDEL///AC1L1O17///IFLab1_004231///BIPHENYL,4,4'-DIAMINO///STOCK6S-90151///12115_FLUKA///CTK3I6733///Benzidine [UN1885] [Poison]///21136-70-9 (sulfate)///531-85-1 (di-hydrochloride)///14414-68-7 (hydrochloride)///2X02101HVF///HMS3091M16///ZINC265747///Benzidine [UN1885]  [Poison]///[4-(4-aminophenyl)-phenyl]-amine///ALBB-005944///Tox21_202359///Tox21_300405///ANW-44091///BBL013163///KM3148///MFCD00039765///NSC146476///SBB060240///STK317796///ZINC00265747///36341-27-2 (unspecified acetate)///AKOS000118878///AKOS016402822///CCG-202856///LS-1939///MCULE-2044272330///NSC-146476///UN 1885///IDI1_009986///NCGC00091340-01///NCGC00091340-02///NCGC00091340-03///NCGC00254474-01///NCGC00259908-01///4'-Amino[1,1'-biphenyl]-4-ylamine #///AJ-18574///AK-46852///AN-42627///AN-45628///BC676915///CJ-02628///OR015286///OR191758///OR285831///OR285832///SC-65115///SMR000033596///T991///ZB009977///DB-057341///TC-132836///B0045///ST24046012///ST45137851///C16444///4-13-00-00364 (Beilstein Handbook Reference)///A844372///AC-907/25014310///I14-6066///W-204254///F1679-0261///BENZIDINE (SEE ALSO BENZIDINEDIHYDROCHLORIDE 531-85-1)///46310-07-0///56481-94-8///InChI=1/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H",null,40712,"CHEBI:80495","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:80495","A member of the class of biphenyls that is 1,1'-biphenyl in which the hydrogen at the para-position of each phenyl group has been replaced by an amino group.","C12H12N2","HMDB41835","http://www.hmdb.ca/metabolites/HMDB41835",null,"InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2","HFACYLZERDEVSX-UHFFFAOYSA-N",null,"C16444","http://www.genome.jp/dbget-bin/www_bget?C16444",{"$nulls":3},184.100048384,"BENZIDINE","InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2","HFACYLZERDEVSX-UHFFFAOYSA-N","InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2","HFACYLZERDEVSX-UHFFFAOYSA-N",0,1,0,7111,"http://pubchem.ncbi.nlm.nih.gov/compound/7111","chebi///wikidata///hmdb","BENZIDINE///92-87-5///4,4'-Diaminobiphenyl///biphenyl-4,4'-diamine///p-Diaminodiphenyl///4,4'-Bianiline///4,4'-Biphenyldiamine///4,4'-Diaminodiphenyl///4,4'-Biphenylenediamine///4,4'-Diphenylenediamine///4-(4-aminophenyl)aniline///Benzidin///Benzidina///Benzydyna///p,p'-Diaminobiphenyl///Fast Corinth Base B///p,p-Bianiline///p,p'-Bianiline///p,p'-Dianiline///C.I. Azoic Diazo Component 112///[1,1'-Biphenyl]-4,4'-diamine///Benzioine///Benzidine base///4,4'-Diamino-1,1'-biphenyl///p-Benzidine///RCRA waste number U021///Benzidin [Czech]///Benzydyna [Polish]///Benzidina [Italian]///1,1'-Biphenyl-4,4'-Diamine///NCI-C03361///(1,1'-Biphenyl)-4,4'-diamine///Benzidine (and its salts)///RCRA waste no. U021///NSC 146476///Biphenyl, 4,4'-diamino-///CCRIS 71///HSDB 948///CI Azoic diazo component 112///C.I. 37225///CHEBI:80495///HFACYLZERDEVSX-UHFFFAOYSA-N///EINECS 202-199-1///UN1885///BRN 0742770///CI 37225///AI3-00140///DSSTox_CID_137///DSSTox_RID_75390///DSSTox_GSID_20137///4-(4-aminophenyl)phenylamine///CAS-92-87-5///Bensidine///di-phenylamine///[1,1'-Biphenyl]-4,4'-diamine, hydrochloride (1:2)///p,p'-diaminodiphenyl///[1,4'-diamine///Biphenyl,4'-diamino-///4.4'- diaminobiphenyl///Biphenyl,4,4'-diamino-///WLN: ZR DR DZ///Oprea1_312205///SCHEMBL29021///biphenyl -4,4'-ylenediamine///MLS002303016///48504_SUPELCO///ARONIS24425///B1883_SIGMA///B3503_SIGMA///BIDD:GT0832///CHEMBL15901///UNII-2X02101HVF///531-86-2 (monosulfate)///46080_RIEDEL///AC1L1O17///IFLab1_004231///BIPHENYL,4,4'-DIAMINO///STOCK6S-90151///12115_FLUKA///CTK3I6733///Benzidine [UN1885] [Poison]///21136-70-9 (sulfate)///531-85-1 (di-hydrochloride)///14414-68-7 (hydrochloride)///2X02101HVF///HMS3091M16///ZINC265747///Benzidine [UN1885]  [Poison]///[4-(4-aminophenyl)-phenyl]-amine///ALBB-005944///Tox21_202359///Tox21_300405///ANW-44091///BBL013163///KM3148///MFCD00039765///NSC146476///SBB060240///STK317796///ZINC00265747///36341-27-2 (unspecified acetate)///AKOS000118878///AKOS016402822///CCG-202856///LS-1939///MCULE-2044272330///NSC-146476///UN 1885///IDI1_009986///NCGC00091340-01///NCGC00091340-02///NCGC00091340-03///NCGC00254474-01///NCGC00259908-01///4'-Amino[1,1'-biphenyl]-4-ylamine #///AJ-18574///AK-46852///AN-42627///AN-45628///BC676915///CJ-02628///OR015286///OR191758///OR285831///OR285832///SC-65115///SMR000033596///T991///ZB009977///DB-057341///TC-132836///B0045///ST24046012///ST45137851///C16444///4-13-00-00364 (Beilstein Handbook Reference)///A844372///AC-907/25014310///I14-6066///W-204254///F1679-0261///BENZIDINE (SEE ALSO BENZIDINEDIHYDROCHLORIDE 531-85-1)///46310-07-0///56481-94-8///InChI=1/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H",null,4400,"ND","GenotypeAN2",-315746.70782,114433.210451,-2.75922266426,0.0281274745999,"202.1341@1.73",0.113450943469,1.73]
[202,2.6750676,142672048,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.840766906738281, 44370.40625), (56.717643737792969, 114215.0390625), (58.845016479492188, 47119.16796875), (59.061374664306641, 24839162.0), (60.058563232421875, 45121.83984375), (60.064727783203125, 132599.203125), (69.667160034179688, 70413.46875), (71.061386108398438, 72926.8671875), (72.868095397949219, 60247.74609375), (73.814712524414062, 49017.8671875), (92.145477294921875, 81089.9609375), (107.8717041015625, 289381.15625), (110.88047790527344, 49457.44921875), (115.054931640625, 121649.5859375), (117.05844116210938, 63744.296875), (117.07042694091797, 447257.4375), (143.07321166992188, 367338.03125), (144.08110046386719, 93602168.0), (145.08448791503906, 3725739.5), (145.09599304199219, 123640.0390625), (160.07560729980469, 226803.3125), (185.10842895507812, 391742.65625), (201.1029052734375, 129611.5390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NJOIWWRMLFSDTM-SECBINFHSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.205217685083,"NJOIWWRMLFSDTM-SECBINFHSA-N",81327,"CHEBI:37287///CHEBI:29001","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:37287///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:29001","An optically active form of 3-isopropenyl-6-oxoheptanoic acid having (3R)-configuration.///An optically active form of 3-isopropenyl-6-oxoheptanoate having (3R)-configuration.","C10H16O3",{"$nulls":3},"InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/t9-/m1/s1","NJOIWWRMLFSDTM-SECBINFHSA-N",null,"C11405","http://www.genome.jp/dbget-bin/www_bget?C11405","LMFA01060179","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060179","CPD-10053",184.109944372,"(3R)-3-isopropenyl-6-oxoheptanoic acid","InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)","NJOIWWRMLFSDTM-UHFFFAOYSA-N","InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/t9-/m1/s1","NJOIWWRMLFSDTM-SECBINFHSA-N",0,1,0,443189,"http://pubchem.ncbi.nlm.nih.gov/compound/443189","chebi///lipidmaps///metacyc","(3R)-3-isopropenyl-6-oxoheptanoic acid///(3R)-4-methyl-3-(3-oxobutyl)pent-4-enoic acid///6-oxo-3R-(prop-1-en-2-yl)heptanoic acid///AC1L9E7B///SCHEMBL2928402///CHEBI:37287///LMFA01060179///(?)-3-Isopropenyl-6-oxoenanthic acid///(3R)-6-oxo-3-prop-1-en-2-ylheptanoic acid///C11405///(3R)-6-oxo-3-(prop-1-en-2-yl)heptanoic acid///UNII-1NC781145Q component NJOIWWRMLFSDTM-SECBINFHSA-N",null,81327,"CHEBI:37287///CHEBI:29001","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:37287///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:29001","An optically active form of 3-isopropenyl-6-oxoheptanoic acid having (3R)-configuration.///An optically active form of 3-isopropenyl-6-oxoheptanoate having (3R)-configuration.","C10H16O3",{"$nulls":3},"InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/t9-/m1/s1","NJOIWWRMLFSDTM-SECBINFHSA-N",null,"C11405","http://www.genome.jp/dbget-bin/www_bget?C11405","LMFA01060179","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060179","CPD-10053",184.109944372,"(3R)-3-isopropenyl-6-oxoheptanoic acid","InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)","NJOIWWRMLFSDTM-UHFFFAOYSA-N","InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/t9-/m1/s1","NJOIWWRMLFSDTM-SECBINFHSA-N",0,1,0,443189,"http://pubchem.ncbi.nlm.nih.gov/compound/443189","chebi///lipidmaps///metacyc","(3R)-3-isopropenyl-6-oxoheptanoic acid///(3R)-4-methyl-3-(3-oxobutyl)pent-4-enoic acid///6-oxo-3R-(prop-1-en-2-yl)heptanoic acid///AC1L9E7B///SCHEMBL2928402///CHEBI:37287///LMFA01060179///(?)-3-Isopropenyl-6-oxoenanthic acid///(3R)-6-oxo-3-prop-1-en-2-ylheptanoic acid///C11405///(3R)-6-oxo-3-(prop-1-en-2-yl)heptanoic acid///UNII-1NC781145Q component NJOIWWRMLFSDTM-SECBINFHSA-N",null,13025,"ND","GenotypeAN2",-15183.2489255,5558.37242573,-2.73159978544,0.0292709873756,"202.0864@6.29",0.11676927925,6.29]
[202,2.8794933,12827655,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.306484222412109, 5904.486328125), (54.017780303955078, 5694.84423828125), (56.144725799560547, 6298.24658203125), (59.061344146728516, 891971.5), (89.157005310058594, 6003.08251953125), (95.953712463378906, 6796.28515625), (100.49057006835938, 6479.607421875), (107.86801147460938, 9889.52734375), (111.86154937744141, 7897.63623046875), (117.07033538818359, 12767.2451171875), (126.91025543212891, 7183.751953125), (144.08097839355469, 3223886.5), (145.08457946777344, 131071.59375), (146.07319641113281, 34076.84375), (159.0919189453125, 8653.6376953125), (160.07575988769531, 37417.875), (174.08047485351562, 7746.99462890625), (185.10746765136719, 7597.5283203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VRCGDJCVKWWRME-RQJHMYQMSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.103038820673,"VRCGDJCVKWWRME-RQJHMYQMSA-N",130051,{"$nulls":3},"C10H16O3",{"$nulls":3},"InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7H,4-5H2,1-3H3,(H,12,13)/t6-,7+/m1/s1","VRCGDJCVKWWRME-RQJHMYQMSA-N",{"$nulls":5},"CPD-14308",184.109944372,"[(1S,3S)-2,2,3-trimethyl-4-oxocyclopentyl]acetate","InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7H,4-5H2,1-3H3,(H,12,13)","VRCGDJCVKWWRME-UHFFFAOYSA-N","InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7H,4-5H2,1-3H3,(H,12,13)/t6-,7+/m1/s1","VRCGDJCVKWWRME-RQJHMYQMSA-N",0,1,0,90659157,"http://pubchem.ncbi.nlm.nih.gov/compound/90659157","metacyc","[(1S,3S)-2,2,3-trimethyl-4-oxocyclopentyl]acetate",null,130051,{"$nulls":3},"C10H16O3",{"$nulls":3},"InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7H,4-5H2,1-3H3,(H,12,13)/t6-,7+/m1/s1","VRCGDJCVKWWRME-RQJHMYQMSA-N",{"$nulls":5},"CPD-14308",184.109944372,"[(1S,3S)-2,2,3-trimethyl-4-oxocyclopentyl]acetate","InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7H,4-5H2,1-3H3,(H,12,13)","VRCGDJCVKWWRME-UHFFFAOYSA-N","InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7H,4-5H2,1-3H3,(H,12,13)/t6-,7+/m1/s1","VRCGDJCVKWWRME-RQJHMYQMSA-N",0,1,0,90659157,"http://pubchem.ncbi.nlm.nih.gov/compound/90659157","metacyc","[(1S,3S)-2,2,3-trimethyl-4-oxocyclopentyl]acetate",null,13025,"ND","GenotypeAN2",-15183.2489255,5558.37242573,-2.73159978544,0.0292709873756,"202.0864@6.29",0.11676927925,6.29]
[202,2.6970978,36462776,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.023963928222656, 13289.1611328125), (53.040721893310547, 11270.1220703125), (58.969627380371094, 11771.0830078125), (59.06134033203125, 4594597.0), (60.064468383789062, 17311.72265625), (60.781864166259766, 13016.6982421875), (61.299083709716797, 12695.34375), (62.060909271240234, 70756.5703125), (62.585189819335938, 12220.5791015625), (66.35980224609375, 13196.62890625), (69.667083740234375, 24587.033203125), (72.865150451660156, 16812.626953125), (72.868698120117188, 30370.7265625), (76.727279663085938, 15410.1376953125), (82.035438537597656, 13976.689453125), (87.614372253417969, 60146.7265625), (91.054954528808594, 18405.8046875), (107.86454772949219, 18223.193359375), (107.8714599609375, 33122.37109375), (107.91767120361328, 15191.9697265625), (115.05441284179688, 20940.921875), (117.0704345703125, 94422.1328125), (120.19689178466797, 15017.962890625), (143.07281494140625, 35562.0625), (144.08096313476562, 16850456.0), (145.08439636230469, 627728.25), (185.10693359375, 57520.953125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RDMFEHLCCOQUMH-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.918129667503,"RDMFEHLCCOQUMH-UHFFFAOYSA-N",105668,"CHEBI:82459","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82459",null,"C12H12N2",{"$nulls":3},"InChI=1S/C12H12N2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8H,13-14H2","RDMFEHLCCOQUMH-UHFFFAOYSA-N",null,"C19411","http://www.genome.jp/dbget-bin/www_bget?C19411",{"$nulls":3},184.100048384,"Difenylin","InChI=1S/C12H12N2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8H,13-14H2","RDMFEHLCCOQUMH-UHFFFAOYSA-N","InChI=1S/C12H12N2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8H,13-14H2","RDMFEHLCCOQUMH-UHFFFAOYSA-N",0,1,0,10292,"http://pubchem.ncbi.nlm.nih.gov/compound/10292","chebi","Difenylin///Diphenyline///2,4'-Diaminobiphenyl///2,4'-Diphenyldiamine///o,p'-Bianiline///o,p'-Dianiline///2,4'-BIPHENYLDIAMINE///o,p'-Diaminobiphenyl///2,4'-Diaminodiphenyl///HSDB 2869///2,4'-Diaminobifenyl [Czech]///492-17-1///2,4'-Diamino-1,1'-biphenyl///(1,1'-Biphenyl)-2,4'-diamine///BRN 2090325///2,4'-Diaminobifenyl///biphenyl-2,4'-diamine///2-(4-aminophenyl)aniline///AC1L1UW5///AC1Q53JY///UNII-AS5YLT4951///SCHEMBL599657///AS5YLT4951///CHEBI:82459///ZINC2040461///AR-1I5180///AKOS022641721///LS-44288///OR175146///C19411///4-13-00-00360 (Beilstein Handbook Reference)",null,105668,"CHEBI:82459","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82459",null,"C12H12N2",{"$nulls":3},"InChI=1S/C12H12N2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8H,13-14H2","RDMFEHLCCOQUMH-UHFFFAOYSA-N",null,"C19411","http://www.genome.jp/dbget-bin/www_bget?C19411",{"$nulls":3},184.100048384,"Difenylin","InChI=1S/C12H12N2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8H,13-14H2","RDMFEHLCCOQUMH-UHFFFAOYSA-N","InChI=1S/C12H12N2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8H,13-14H2","RDMFEHLCCOQUMH-UHFFFAOYSA-N",0,1,0,10292,"http://pubchem.ncbi.nlm.nih.gov/compound/10292","chebi","Difenylin///Diphenyline///2,4'-Diaminobiphenyl///2,4'-Diphenyldiamine///o,p'-Bianiline///o,p'-Dianiline///2,4'-BIPHENYLDIAMINE///o,p'-Diaminobiphenyl///2,4'-Diaminodiphenyl///HSDB 2869///2,4'-Diaminobifenyl [Czech]///492-17-1///2,4'-Diamino-1,1'-biphenyl///(1,1'-Biphenyl)-2,4'-diamine///BRN 2090325///2,4'-Diaminobifenyl///biphenyl-2,4'-diamine///2-(4-aminophenyl)aniline///AC1L1UW5///AC1Q53JY///UNII-AS5YLT4951///SCHEMBL599657///AS5YLT4951///CHEBI:82459///ZINC2040461///AR-1I5180///AKOS022641721///LS-44288///OR175146///C19411///4-13-00-00360 (Beilstein Handbook Reference)",null,12959,"ND","GenotypeAN2",-12454.8019535,4687.7125073,-2.6569039663,0.0326132901102,"202.0860@4.85",0.125398741626,4.85]
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acid,5-[(carboxymethyl)amino]-5-oxo-",null,79214,{"$nulls":3},"C7H11NO5","HMDB00590","http://www.hmdb.ca/metabolites/HMDB00590",null,"InChI=1S/C7H11NO5/c9-5(8-4-7(12)13)2-1-3-6(10)11/h1-4H2,(H,8,9)(H,10,11)(H,12,13)","NBLKTRLPZFCMJG-UHFFFAOYSA-N",{"$nulls":6},189.063722452,"Glutarylglycine","InChI=1S/C7H11NO5/c9-5(8-4-7(12)13)2-1-3-6(10)11/h1-4H2,(H,8,9)(H,10,11)(H,12,13)","NBLKTRLPZFCMJG-UHFFFAOYSA-N","InChI=1S/C7H11NO5/c9-5(8-4-7(12)13)2-1-3-6(10)11/h1-4H2,(H,8,9)(H,10,11)(H,12,13)","NBLKTRLPZFCMJG-UHFFFAOYSA-N",0,1,0,23592950,"http://pubchem.ncbi.nlm.nih.gov/compound/23592950","hmdb","Glutarylglycine///5-[(CARBOXYMETHYL)AMINO]-5-OXO-PENTANOIC ACID///17686-38-3///SCHEMBL11210916///CTK4D6343///HMDB00590///N-(carboxymethyl)-Glutaramic acid///ZINC12494118///AKOS010165254///4-[(carboxymethyl)carbamoyl]butanoic acid///LP060747///5-[(carboxymethyl)amino]-5-oxo-Pentanoate///4-(CARBOXYMETHYLCARBAMOYL)BUTANOIC ACID///Pentanoic 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linkage.","C6H11N3O4",{"$nulls":3},"InChI=1S/C6H11N3O4/c7-3(1-4(8)10)6(13)9-2-5(11)12/h3H,1-2,7H2,(H2,8,10)(H,9,13)(H,11,12)/t3-/m0/s1","KLKHFFMNGWULBN-VKHMYHEASA-N",{"$nulls":6},189.074955832,"67576-72-1","InChI=1S/C6H11N3O4/c7-3(1-4(8)10)6(13)9-2-5(11)12/h3H,1-2,7H2,(H2,8,10)(H,9,13)(H,11,12)","KLKHFFMNGWULBN-UHFFFAOYSA-N","InChI=1S/C6H11N3O4/c7-3(1-4(8)10)6(13)9-2-5(11)12/h3H,1-2,7H2,(H2,8,10)(H,9,13)(H,11,12)/t3-/m0/s1","KLKHFFMNGWULBN-VKHMYHEASA-N",0,1,0,9899050,"http://pubchem.ncbi.nlm.nih.gov/compound/9899050","chebi","67576-72-1///L-asparaginylglycine///L-Asn-Gly///N-L-Asparaginylglycine///Glycine, N-L-asparaginyl-///SCHEMBL16685///CHEBI:73422///CTK1J3319///N-G",null,62145,"CHEBI:73422","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73422","A dipeptide composed of L-asparagine and glycine joined by a peptide linkage.","C6H11N3O4",{"$nulls":3},"InChI=1S/C6H11N3O4/c7-3(1-4(8)10)6(13)9-2-5(11)12/h3H,1-2,7H2,(H2,8,10)(H,9,13)(H,11,12)/t3-/m0/s1","KLKHFFMNGWULBN-VKHMYHEASA-N",{"$nulls":6},189.074955832,"67576-72-1","InChI=1S/C6H11N3O4/c7-3(1-4(8)10)6(13)9-2-5(11)12/h3H,1-2,7H2,(H2,8,10)(H,9,13)(H,11,12)","KLKHFFMNGWULBN-UHFFFAOYSA-N","InChI=1S/C6H11N3O4/c7-3(1-4(8)10)6(13)9-2-5(11)12/h3H,1-2,7H2,(H2,8,10)(H,9,13)(H,11,12)/t3-/m0/s1","KLKHFFMNGWULBN-VKHMYHEASA-N",0,1,0,9899050,"http://pubchem.ncbi.nlm.nih.gov/compound/9899050","chebi","67576-72-1///L-asparaginylglycine///L-Asn-Gly///N-L-Asparaginylglycine///Glycine, N-L-asparaginyl-///SCHEMBL16685///CHEBI:73422///CTK1J3319///N-G",null,391,"ND","GenotypeAN2",-49961988.0765,13224556.8743,-3.77797067618,0.00691056933106,"212.0556@2.89",0.0441926769358,2.89]
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ACID///CTK3J7774///HMDB01138///HMS548K13///BB_NC-0521///2-acetamido-L-Glutaraldehydic acid///N-Acetylglutamic gamma-semialdehyde///NSC10854///EINECS 227-388-6///ANW-63213///BBL012280///BTB 13546///NSC 10854///NSC-10854///STK803143///N-acetyl-dl-glutamic acid crystalline///AKOS005614049///MCULE-4246221126///MCULE-7234857249///VZ33055///VZ36490///CDS1_000233",null,106206,{"$nulls":3},"C7H11NO5","HMDB01138","http://www.hmdb.ca/metabolites/HMDB01138",null,"InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)","RFMMMVDNIPUKGG-UHFFFAOYSA-N",{"$nulls":6},189.063722452,"2-acetamidopentanedioic acid","InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)","RFMMMVDNIPUKGG-UHFFFAOYSA-N","InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)","RFMMMVDNIPUKGG-UHFFFAOYSA-N",0,1,0,185,"http://pubchem.ncbi.nlm.nih.gov/compound/185","wikidata///hmdb","2-acetamidopentanedioic acid///N-Acetyl-DL-glutamic acid///5817-08-3///acetylglutamate///DL-Acetylglutamic acid///Glutamic acid, N-acetyl-///N-Acetyl-DL-glutamicAcid///2-(acetylamino)pentanedioic acid///Ac-Glu-OH///N-Ac-Glu-OH///N-acetyl L-glutamic acid///acetyl-glutamate///DL-Acetylglutamate///N-acetyl-glutamate///N-acetyl L-glutamate///N-Acetyl-DL-glutamate///N-acetyl-Glutamic acid///2-acetamidoglutaric acid///Maybridge1_002521///ACMC-209a0f///MLS002207281///A8875_SIGMA///DivK1c_001273///DL-Glutamic acid, N-acetyl-///SCHEMBL198970///2-acetamido-L-Glutaraldehydate///AC1L18O3///CHEMBL2142890///N-ACETYL D-GLUTAMIC ACID///CTK3J7774///HMDB01138///HMS548K13///BB_NC-0521///2-acetamido-L-Glutaraldehydic acid///N-Acetylglutamic gamma-semialdehyde///NSC10854///EINECS 227-388-6///ANW-63213///BBL012280///BTB 13546///NSC 10854///NSC-10854///STK803143///N-acetyl-dl-glutamic acid 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It has been isolated from Pisonia aculeata.","C10H6O5",{"$nulls":3},"InChI=1S/C10H6O5/c11-5-1-2-13-6-3-7-10(15-4-14-7)9(12)8(5)6/h1-3,12H,4H2","AHAIEGDZOQITKC-UHFFFAOYSA-N",{"$nulls":6},206.021523292,"Pisonin D","InChI=1S/C10H6O5/c11-5-1-2-13-6-3-7-10(15-4-14-7)9(12)8(5)6/h1-3,12H,4H2","AHAIEGDZOQITKC-UHFFFAOYSA-N","InChI=1S/C10H6O5/c11-5-1-2-13-6-3-7-10(15-4-14-7)9(12)8(5)6/h1-3,12H,4H2","AHAIEGDZOQITKC-UHFFFAOYSA-N",0,1,0,53354907,"http://pubchem.ncbi.nlm.nih.gov/compound/53354907","chebi","Pisonin D///CHEBI:67361///CHEMBL1802142///5-hydroxy-6,7-methylenedioxychromone///9-hydroxy-[1,3]dioxolo[4,5-g]chromen-8-one///9-hydroxy-8H-[1,3]dioxolo[4,5-g]chromen-8-one",null,193,"ND","GenotypeAN2",-131351282.535,54451534.4638,-2.41226044093,0.0466189722392,"224.0552@2.89",0.159302909874,2.89]
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59350.92578125), (147.0439453125, 14499.263671875), (149.04733276367188, 89323.296875), (149.05938720703125, 33713.109375), (150.01901245117188, 16962.203125), (151.02653503417969, 453924.90625), (152.0301513671875, 17006.65625), (152.07064819335938, 43931.98046875), (153.05433654785156, 42637.09765625), (154.04930114746094, 62176.5546875), (155.0574951171875, 12111.3857421875), (155.06980895996094, 17824.099609375), (161.96994018554688, 44289.3828125), (164.03443908691406, 11063.6826171875), (165.04238891601562, 184891.078125), (165.05564880371094, 21874.0234375), (166.05009460449219, 13694179.0), (167.05348205566406, 444797.125), (167.0704345703125, 211002.75), (169.07368469238281, 67343.0), (170.08041381835938, 47008.44140625), (175.03935241699219, 40083.953125), (177.05494689941406, 55008.609375), (178.05038452148438, 37432.01953125), (180.06513977050781, 121764.7890625), (181.03697204589844, 87200.9921875), (182.04010009765625, 21255.29296875), (184.06056213378906, 43925.73828125), (193.03704833984375, 14017.8759765625), (194.04495239257812, 264795.5), (195.05268859863281, 225291.609375), (195.52944946289062, 8976.6533203125), (196.06063842773438, 744412.1875), (197.06411743164062, 491682.40625), (197.078857421875, 17931.888671875), (198.06570434570312, 87780.4296875), (198.07974243164062, 17698.23828125), (203.51435852050781, 14758.6259765625), (205.51211547851562, 11895.4970703125), (207.06538391113281, 45685.1484375), (208.06037902832031, 309747.6875), (209.0810546875, 43910.125), (225.06184387207031, 46200.08203125), (225.09991455078125, 12223.6728515625), (225.197021484375, 11585.65234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HGVAHYJMDVROLE-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00557187976535,"HGVAHYJMDVROLE-UHFFFAOYSA-N",41147,"CHEBI:77107///CHEBI:76981","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:77107///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76981","A dicarboxylic acid that is benzoic acid in which the hydrogen at position 3 is replaced by a (1-carboxyvinyl)oxy group.///A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3-[(1-carboxyvinyl)oxy]benzoic acid; major species at pH 7.3.","C10H8O5",{"$nulls":3},"InChI=1S/C10H8O5/c1-6(9(11)12)15-8-4-2-3-7(5-8)10(13)14/h2-5H,1H2,(H,11,12)(H,13,14)","HGVAHYJMDVROLE-UHFFFAOYSA-N",{"$nulls":5},"CPD-16467",208.037173356,"3-[(1-Carboxyvinyl)oxy]benzoic acid","InChI=1S/C10H8O5/c1-6(9(11)12)15-8-4-2-3-7(5-8)10(13)14/h2-5H,1H2,(H,11,12)(H,13,14)","HGVAHYJMDVROLE-UHFFFAOYSA-N","InChI=1S/C10H8O5/c1-6(9(11)12)15-8-4-2-3-7(5-8)10(13)14/h2-5H,1H2,(H,11,12)(H,13,14)","HGVAHYJMDVROLE-UHFFFAOYSA-N",0,1,0,23844017,"http://pubchem.ncbi.nlm.nih.gov/compound/23844017","chebi///metacyc","3-[(1-Carboxyvinyl)oxy]benzoic acid///3-[(1-carboxyvinyl)oxy]benzoate///16929-37-6///MEGxm0_000050///SCHEMBL11404776///ACon1_000626///CHEBI:77107///3-(1-Carboxyvinyloxy)benzoic acid///ZINC13435098///3-[(1-Carboxyethenyl)oxy]benzoic acid///MCULE-4866422160///NCGC00168900-01///NP-000996///C20772///BRD-K94692633-001-01-9",null,41147,"CHEBI:77107///CHEBI:76981","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:77107///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76981","A dicarboxylic acid that is benzoic acid in which the hydrogen at position 3 is replaced by a (1-carboxyvinyl)oxy group.///A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3-[(1-carboxyvinyl)oxy]benzoic acid; major species at pH 7.3.","C10H8O5",{"$nulls":3},"InChI=1S/C10H8O5/c1-6(9(11)12)15-8-4-2-3-7(5-8)10(13)14/h2-5H,1H2,(H,11,12)(H,13,14)","HGVAHYJMDVROLE-UHFFFAOYSA-N",{"$nulls":5},"CPD-16467",208.037173356,"3-[(1-Carboxyvinyl)oxy]benzoic acid","InChI=1S/C10H8O5/c1-6(9(11)12)15-8-4-2-3-7(5-8)10(13)14/h2-5H,1H2,(H,11,12)(H,13,14)","HGVAHYJMDVROLE-UHFFFAOYSA-N","InChI=1S/C10H8O5/c1-6(9(11)12)15-8-4-2-3-7(5-8)10(13)14/h2-5H,1H2,(H,11,12)(H,13,14)","HGVAHYJMDVROLE-UHFFFAOYSA-N",0,1,0,23844017,"http://pubchem.ncbi.nlm.nih.gov/compound/23844017","chebi///metacyc","3-[(1-Carboxyvinyl)oxy]benzoic acid///3-[(1-carboxyvinyl)oxy]benzoate///16929-37-6///MEGxm0_000050///SCHEMBL11404776///ACon1_000626///CHEBI:77107///3-(1-Carboxyvinyloxy)benzoic acid///ZINC13435098///3-[(1-Carboxyethenyl)oxy]benzoic acid///MCULE-4866422160///NCGC00168900-01///NP-000996///C20772///BRD-K94692633-001-01-9",null,3273,"ND","GenotypeAN2",-1035990.04805,410801.022778,-2.52187796672,0.0397014025141,"226.0595@2.88",0.142715870272,2.88]
[226,3.4659681,23342458,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.356624603271484, 8546.7861328125), (60.656101226806641, 9121.177734375), (95.050003051757812, 19446.130859375), (106.51589202880859, 53296.54296875), (110.06062316894531, 181709.484375), (114.95701599121094, 17762.76953125), (115.52092742919922, 266318.96875), (120.51310729980469, 16359.3388671875), (120.84651947021484, 9533.927734375), (122.06056976318359, 42329.05078125), (123.04447174072266, 54484.3828125), (124.52595520019531, 56375.125), (129.51902770996094, 20907.732421875), (138.0552978515625, 1156191.875), (139.06059265136719, 18388.48828125), (146.53794860839844, 11260.78515625), (155.070556640625, 16299.970703125), (157.02845764160156, 30101.568359375), (161.97055053710938, 37969.640625), (165.02879333496094, 12267.1796875), (165.04258728027344, 301082.5625), (166.0341796875, 323397.1875), (166.05029296875, 918238.0), (166.53607177734375, 74653.2890625), (166.60517883300781, 10302.1689453125), (167.07110595703125, 15715.994140625), (171.02650451660156, 72046.1015625), (175.03959655761719, 96391.6796875), (177.05497741699219, 18456.7265625), (179.99737548828125, 19916.814453125), (180.031494140625, 118277.5234375), (180.06587219238281, 17274.07421875), (180.53375244140625, 16333.2041015625), (185.02354431152344, 99073.625), (189.03683471679688, 973048.25), (189.53852844238281, 129937.390625), (194.02932739257812, 53250.48828125), (194.04560852050781, 222123.109375), (195.01654052734375, 11281.1416015625), (198.00799560546875, 19305.8671875), (198.04269409179688, 26212.384765625), (200.54531860351562, 20485.056640625), (203.03414916992188, 798382.375), (203.53582763671875, 101442.265625), (207.06550598144531, 40591.70703125), (208.06072998046875, 191899.4375), (209.00016784667969, 111418.0859375), (210.00302124023438, 12318.9150390625), (212.03952026367188, 1797792.0), (212.54106140136719, 377628.96875), (213.04106140136719, 22928.8046875), (214.54176330566406, 79878.75), (221.04519653320312, 44796.671875), (223.54754638671875, 64332.984375), (225.05557250976562, 13274.0400390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IWTQHHGDTGYBCY-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.82280738869E-4,"IWTQHHGDTGYBCY-UHFFFAOYSA-N",51931,"CHEBI:67259","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67259","A 4-hydroxyproline substituted at N-1 by an methoxyacetyl group.","C8H13NO5",{"$nulls":3},"InChI=1S/C8H13NO5/c1-14-4-7(11)9-3-5(10)2-6(9)8(12)13/h5-6,10H,2-4H2,1H3,(H,12,13)","IWTQHHGDTGYBCY-UHFFFAOYSA-N",{"$nulls":6},203.079372516,"4-hydroxy-1-(methoxyacetyl)proline","InChI=1S/C8H13NO5/c1-14-4-7(11)9-3-5(10)2-6(9)8(12)13/h5-6,10H,2-4H2,1H3,(H,12,13)","IWTQHHGDTGYBCY-UHFFFAOYSA-N","InChI=1S/C8H13NO5/c1-14-4-7(11)9-3-5(10)2-6(9)8(12)13/h5-6,10H,2-4H2,1H3,(H,12,13)","IWTQHHGDTGYBCY-UHFFFAOYSA-N",0,1,0,16773169,"http://pubchem.ncbi.nlm.nih.gov/compound/16773169","chebi","4-hydroxy-1-(methoxyacetyl)proline///4-hydroxy-1-(methoxyacetyl)pyrrolidine-2-carboxylic acid///CHEBI:67259///N-(methoxyacetyl)-4-hydroxyproline///AKOS000129192///AKOS022477802",null,51931,"CHEBI:67259","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67259","A 4-hydroxyproline substituted at N-1 by an methoxyacetyl group.","C8H13NO5",{"$nulls":3},"InChI=1S/C8H13NO5/c1-14-4-7(11)9-3-5(10)2-6(9)8(12)13/h5-6,10H,2-4H2,1H3,(H,12,13)","IWTQHHGDTGYBCY-UHFFFAOYSA-N",{"$nulls":6},203.079372516,"4-hydroxy-1-(methoxyacetyl)proline","InChI=1S/C8H13NO5/c1-14-4-7(11)9-3-5(10)2-6(9)8(12)13/h5-6,10H,2-4H2,1H3,(H,12,13)","IWTQHHGDTGYBCY-UHFFFAOYSA-N","InChI=1S/C8H13NO5/c1-14-4-7(11)9-3-5(10)2-6(9)8(12)13/h5-6,10H,2-4H2,1H3,(H,12,13)","IWTQHHGDTGYBCY-UHFFFAOYSA-N",0,1,0,16773169,"http://pubchem.ncbi.nlm.nih.gov/compound/16773169","chebi","4-hydroxy-1-(methoxyacetyl)proline///4-hydroxy-1-(methoxyacetyl)pyrrolidine-2-carboxylic acid///CHEBI:67259///N-(methoxyacetyl)-4-hydroxyproline///AKOS000129192///AKOS022477802",null,3273,"ND","GenotypeAN2",-1035990.04805,410801.022778,-2.52187796672,0.0397014025141,"226.0595@2.88",0.142715870272,2.88]
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2040.60498046875), (84.96026611328125, 12037.701171875), (93.220138549804688, 1931.323974609375), (97.1015625, 1969.17822265625), (100.11251068115234, 4759.54833984375), (101.94999694824219, 2100.0419921875), (114.95697021484375, 26798.453125), (115.96469116210938, 15433.173828125), (116.97264099121094, 16010.6591796875), (117.98020172119141, 4256.740234375), (121.06514739990234, 2284.605224609375), (130.43675231933594, 2030.8409423828125), (132.96710205078125, 20592.849609375), (133.97502136230469, 3804.283935546875), (139.11283874511719, 2098.000244140625), (139.98800659179688, 3637.262939453125), (140.99583435058594, 8305.126953125), (141.02427673339844, 4218.5068359375), (143.958984375, 15940.203125), (143.99697875976562, 13561.923828125), (146.79765319824219, 2257.386474609375), (159.68852233886719, 2873.64990234375), (160.98779296875, 2928.3046875), (161.94685363769531, 2960.62109375), (161.96965026855469, 66348.4609375), (162.00752258300781, 23723.134765625), (165.04216003417969, 3303.743408203125), (167.07054138183594, 11414.0556640625), (169.01927185058594, 22156.447265625), (178.05052185058594, 2471.931396484375), (179.95622253417969, 3675.556884765625), (179.97962951660156, 3601.24951171875), (180.06608581542969, 4812.8984375), (182.02734375, 8546.37890625), (184.10096740722656, 2161.612548828125), (184.96955871582031, 3310.17822265625), (184.98432922363281, 5185.35693359375), (193.0731201171875, 4635.54296875), (193.85725402832031, 2297.670166015625), (194.02754211425781, 35343.94921875), (194.10565185546875, 2980.27490234375), (195.03573608398438, 7922.49951171875), (196.00706481933594, 10467.6162109375), (197.44883728027344, 2329.013427734375), (201.97381591796875, 3165.35595703125), (202.96891784667969, 2218.456298828125), (208.06007385253906, 11979.7724609375), (208.098388671875, 2989.529541015625), (211.02995300292969, 430775.65625), (212.03323364257812, 23091.458984375), (225.14837646484375, 4373.2607421875), (225.19645690917969, 23381.853515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_ZMJBYMUCKBYSCP-UHFFFAOYSA-N.h5",3,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0006636254485,"ZMJBYMUCKBYSCP-UHFFFAOYSA-N",155124,{"$nulls":3},"C6H8O8","HMDB31159","http://www.hmdb.ca/metabolites/HMDB31159",null,"InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)","ZMJBYMUCKBYSCP-UHFFFAOYSA-N",{"$nulls":6},208.021917216,"hydroxycitric acid","InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)","ZMJBYMUCKBYSCP-UHFFFAOYSA-N","InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)","ZMJBYMUCKBYSCP-UHFFFAOYSA-N",0,1,0,123908,"http://pubchem.ncbi.nlm.nih.gov/compound/123908","wikidata///hmdb","hydroxycitric acid///6205-14-7///1,2-Dihydroxy-1,2,3-propanetricarboxylic acid///Hydroxycitricacid///(-)-Hydroxycitric acid///Haes cpd///ALLO-HYDROXYCITRIC ACID///Regulator///27750-10-3///2-hydroxycitric acid///HCA [Natural Product]///AC1L3XIY///SCHEMBL108615///CHEMBL2007728///CTK5B4259///ZMJBYMUCKBYSCP-UHFFFAOYSA-N///3-C-Carboxy-2-deoxypentaric acid///Hydroxy Citric Acid Potassium Salt///ACT02641///Pentaric acid,3-C-carboxy-2-deoxy-///SBB065990///AKOS015892847///BC678280///KB-05691///NCI60_037295///OR051481///OR251955///OR313658///3-Carboxy-2,3-dihydroxy-pentanedioic acid///FT-0654495///1,2-dihydroxypropane-1,2,3-tricarboxylic acid///I04-1058///6385-10-0",null,155124,{"$nulls":3},"C6H8O8","HMDB31159","http://www.hmdb.ca/metabolites/HMDB31159",null,"InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)","ZMJBYMUCKBYSCP-UHFFFAOYSA-N",{"$nulls":6},208.021917216,"hydroxycitric acid","InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)","ZMJBYMUCKBYSCP-UHFFFAOYSA-N","InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)","ZMJBYMUCKBYSCP-UHFFFAOYSA-N",0,1,0,123908,"http://pubchem.ncbi.nlm.nih.gov/compound/123908","wikidata///hmdb","hydroxycitric acid///6205-14-7///1,2-Dihydroxy-1,2,3-propanetricarboxylic acid///Hydroxycitricacid///(-)-Hydroxycitric acid///Haes cpd///ALLO-HYDROXYCITRIC ACID///Regulator///27750-10-3///2-hydroxycitric acid///HCA [Natural Product]///AC1L3XIY///SCHEMBL108615///CHEMBL2007728///CTK5B4259///ZMJBYMUCKBYSCP-UHFFFAOYSA-N///3-C-Carboxy-2-deoxypentaric acid///Hydroxy Citric Acid Potassium Salt///ACT02641///Pentaric acid,3-C-carboxy-2-deoxy-///SBB065990///AKOS015892847///BC678280///KB-05691///NCI60_037295///OR051481///OR251955///OR313658///3-Carboxy-2,3-dihydroxy-pentanedioic acid///FT-0654495///1,2-dihydroxypropane-1,2,3-tricarboxylic acid///I04-1058///6385-10-0",null,3273,"ND","GenotypeAN2",-1035990.04805,410801.022778,-2.52187796672,0.0397014025141,"226.0595@2.88",0.142715870272,2.88]
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It is a substrate for phosphatase.","C10H9O4P",{"$nulls":3},"InChI=1S/C10H9O4P/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,11,12,13)","YNXICDMQCQPQEW-UHFFFAOYSA-N",{"$nulls":6},224.023845398,"1-Naphthyl phosphate","InChI=1S/C10H9O4P/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,11,12,13)","YNXICDMQCQPQEW-UHFFFAOYSA-N","InChI=1S/C10H9O4P/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,11,12,13)","YNXICDMQCQPQEW-UHFFFAOYSA-N",0,1,0,2115,"http://pubchem.ncbi.nlm.nih.gov/compound/2115","chebi","1-Naphthyl phosphate///1-Naphthyl dihydrogen phosphate///1136-89-6///naphthalen-1-yl dihydrogen phosphate///alpha-Naphthyl phosphate///CHEMBL24745///CHEBI:75442///EINECS 214-502-4///115440-58-9///naphthylphosphate///1-NAFOSF///AC1L1CYC///AC1Q6RXH///N5602_ALDRICH///SCHEMBL60472///C10H9PO4///CTK8D6999///alpha-naphthyl dihydrogen phosphate///ZINC1841117///5852AF///AR-1C4834///BDBM50080266///HSCI1_000339///MFCD00003921///phosphoric acid mono-1-naphthyl ester///AKOS015893023///1-Naphthalenol,1-(dihydrogen phosphate)///phosphoric acid mono-alpha-naphthyl ester///AJ-31765///OR024078///OR190866///OR204363///Phosphoric acid mono-naphthalen-1-yl ester///I04-1561",null,148964,"CHEBI:75442","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75442","An aryl phosphate resulting from the formal condensation of phosphoric acid with 1 mol eq. of 1-naphthol. It is a substrate for phosphatase.","C10H9O4P",{"$nulls":3},"InChI=1S/C10H9O4P/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,11,12,13)","YNXICDMQCQPQEW-UHFFFAOYSA-N",{"$nulls":6},224.023845398,"1-Naphthyl phosphate","InChI=1S/C10H9O4P/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,11,12,13)","YNXICDMQCQPQEW-UHFFFAOYSA-N","InChI=1S/C10H9O4P/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,11,12,13)","YNXICDMQCQPQEW-UHFFFAOYSA-N",0,1,0,2115,"http://pubchem.ncbi.nlm.nih.gov/compound/2115","chebi","1-Naphthyl phosphate///1-Naphthyl dihydrogen phosphate///1136-89-6///naphthalen-1-yl dihydrogen phosphate///alpha-Naphthyl phosphate///CHEMBL24745///CHEBI:75442///EINECS 214-502-4///115440-58-9///naphthylphosphate///1-NAFOSF///AC1L1CYC///AC1Q6RXH///N5602_ALDRICH///SCHEMBL60472///C10H9PO4///CTK8D6999///alpha-naphthyl dihydrogen phosphate///ZINC1841117///5852AF///AR-1C4834///BDBM50080266///HSCI1_000339///MFCD00003921///phosphoric acid mono-1-naphthyl ester///AKOS015893023///1-Naphthalenol,1-(dihydrogen phosphate)///phosphoric acid mono-alpha-naphthyl ester///AJ-31765///OR024078///OR190866///OR204363///Phosphoric acid mono-naphthalen-1-yl ester///I04-1561",null,273,"ND","GenotypeAN2",-35014151.6605,13986678.8782,-2.50339283296,0.0407892351564,"242.0661@2.87",0.145578368175,2.87]
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It is a substrate for phosphatase.","C10H9O4P",{"$nulls":3},"InChI=1S/C10H9O4P/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,11,12,13)","YNXICDMQCQPQEW-UHFFFAOYSA-N",{"$nulls":6},224.023845398,"1-Naphthyl phosphate","InChI=1S/C10H9O4P/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,11,12,13)","YNXICDMQCQPQEW-UHFFFAOYSA-N","InChI=1S/C10H9O4P/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,11,12,13)","YNXICDMQCQPQEW-UHFFFAOYSA-N",0,1,0,2115,"http://pubchem.ncbi.nlm.nih.gov/compound/2115","chebi","1-Naphthyl phosphate///1-Naphthyl dihydrogen phosphate///1136-89-6///naphthalen-1-yl dihydrogen phosphate///alpha-Naphthyl phosphate///CHEMBL24745///CHEBI:75442///EINECS 214-502-4///115440-58-9///naphthylphosphate///1-NAFOSF///AC1L1CYC///AC1Q6RXH///N5602_ALDRICH///SCHEMBL60472///C10H9PO4///CTK8D6999///alpha-naphthyl dihydrogen phosphate///ZINC1841117///5852AF///AR-1C4834///BDBM50080266///HSCI1_000339///MFCD00003921///phosphoric acid mono-1-naphthyl ester///AKOS015893023///1-Naphthalenol,1-(dihydrogen phosphate)///phosphoric acid mono-alpha-naphthyl ester///AJ-31765///OR024078///OR190866///OR204363///Phosphoric acid mono-naphthalen-1-yl ester///I04-1561",null,148964,"CHEBI:75442","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75442","An aryl phosphate resulting from the formal condensation of phosphoric acid with 1 mol eq. of 1-naphthol. It is a substrate for phosphatase.","C10H9O4P",{"$nulls":3},"InChI=1S/C10H9O4P/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,11,12,13)","YNXICDMQCQPQEW-UHFFFAOYSA-N",{"$nulls":6},224.023845398,"1-Naphthyl phosphate","InChI=1S/C10H9O4P/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,11,12,13)","YNXICDMQCQPQEW-UHFFFAOYSA-N","InChI=1S/C10H9O4P/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,11,12,13)","YNXICDMQCQPQEW-UHFFFAOYSA-N",0,1,0,2115,"http://pubchem.ncbi.nlm.nih.gov/compound/2115","chebi","1-Naphthyl phosphate///1-Naphthyl dihydrogen phosphate///1136-89-6///naphthalen-1-yl dihydrogen phosphate///alpha-Naphthyl phosphate///CHEMBL24745///CHEBI:75442///EINECS 214-502-4///115440-58-9///naphthylphosphate///1-NAFOSF///AC1L1CYC///AC1Q6RXH///N5602_ALDRICH///SCHEMBL60472///C10H9PO4///CTK8D6999///alpha-naphthyl dihydrogen phosphate///ZINC1841117///5852AF///AR-1C4834///BDBM50080266///HSCI1_000339///MFCD00003921///phosphoric acid mono-1-naphthyl ester///AKOS015893023///1-Naphthalenol,1-(dihydrogen phosphate)///phosphoric acid mono-alpha-naphthyl ester///AJ-31765///OR024078///OR190866///OR204363///Phosphoric acid mono-naphthalen-1-yl ester///I04-1561",null,7834,"ND","GenotypeAN2",-5559619.56301,1870460.178,-2.97232714623,0.0207391943795,"241.6381@5.22",0.0922746714856,5.22]
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It is a substrate for phosphatase.","C10H9O4P",{"$nulls":3},"InChI=1S/C10H9O4P/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,11,12,13)","YNXICDMQCQPQEW-UHFFFAOYSA-N",{"$nulls":6},224.023845398,"1-Naphthyl phosphate","InChI=1S/C10H9O4P/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,11,12,13)","YNXICDMQCQPQEW-UHFFFAOYSA-N","InChI=1S/C10H9O4P/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,11,12,13)","YNXICDMQCQPQEW-UHFFFAOYSA-N",0,1,0,2115,"http://pubchem.ncbi.nlm.nih.gov/compound/2115","chebi","1-Naphthyl phosphate///1-Naphthyl dihydrogen phosphate///1136-89-6///naphthalen-1-yl dihydrogen phosphate///alpha-Naphthyl phosphate///CHEMBL24745///CHEBI:75442///EINECS 214-502-4///115440-58-9///naphthylphosphate///1-NAFOSF///AC1L1CYC///AC1Q6RXH///N5602_ALDRICH///SCHEMBL60472///C10H9PO4///CTK8D6999///alpha-naphthyl dihydrogen phosphate///ZINC1841117///5852AF///AR-1C4834///BDBM50080266///HSCI1_000339///MFCD00003921///phosphoric acid mono-1-naphthyl ester///AKOS015893023///1-Naphthalenol,1-(dihydrogen phosphate)///phosphoric acid mono-alpha-naphthyl ester///AJ-31765///OR024078///OR190866///OR204363///Phosphoric acid mono-naphthalen-1-yl ester///I04-1561",null,148964,"CHEBI:75442","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75442","An aryl phosphate resulting from the formal condensation of phosphoric acid with 1 mol eq. of 1-naphthol. It is a substrate for phosphatase.","C10H9O4P",{"$nulls":3},"InChI=1S/C10H9O4P/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,11,12,13)","YNXICDMQCQPQEW-UHFFFAOYSA-N",{"$nulls":6},224.023845398,"1-Naphthyl phosphate","InChI=1S/C10H9O4P/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,11,12,13)","YNXICDMQCQPQEW-UHFFFAOYSA-N","InChI=1S/C10H9O4P/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,11,12,13)","YNXICDMQCQPQEW-UHFFFAOYSA-N",0,1,0,2115,"http://pubchem.ncbi.nlm.nih.gov/compound/2115","chebi","1-Naphthyl phosphate///1-Naphthyl dihydrogen phosphate///1136-89-6///naphthalen-1-yl dihydrogen phosphate///alpha-Naphthyl phosphate///CHEMBL24745///CHEBI:75442///EINECS 214-502-4///115440-58-9///naphthylphosphate///1-NAFOSF///AC1L1CYC///AC1Q6RXH///N5602_ALDRICH///SCHEMBL60472///C10H9PO4///CTK8D6999///alpha-naphthyl dihydrogen phosphate///ZINC1841117///5852AF///AR-1C4834///BDBM50080266///HSCI1_000339///MFCD00003921///phosphoric acid mono-1-naphthyl ester///AKOS015893023///1-Naphthalenol,1-(dihydrogen phosphate)///phosphoric acid mono-alpha-naphthyl ester///AJ-31765///OR024078///OR190866///OR204363///Phosphoric acid mono-naphthalen-1-yl ester///I04-1561",null,7834,"ND","GenotypeAN2",-5559619.56301,1870460.178,-2.97232714623,0.0207391943795,"241.6381@5.22",0.0922746714856,5.22]
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(198.04039001464844, 13998.580078125), (200.53152465820312, 10960.04296875), (209.03224182128906, 784895.375), (210.03544616699219, 43474.7265625), (224.05564880371094, 2799652.75), (225.05885314941406, 175751.65625), (230.54103088378906, 10189.484375), (233.89877319335938, 7863.3095703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_JWGBOHJGWOPYCL-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00124190245513,"JWGBOHJGWOPYCL-UHFFFAOYSA-N",58278,"CHEBI:92473","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:92473",null,"C14H11NOS",{"$nulls":3},"InChI=1S/C14H11NOS/c1-9(16)10-6-7-14-12(8-10)15-11-4-2-3-5-13(11)17-14/h2-8,15H,1H3","JWGBOHJGWOPYCL-UHFFFAOYSA-N",{"$nulls":6},241.056134972,"2-Acetylphenothiazine","InChI=1S/C14H11NOS/c1-9(16)10-6-7-14-12(8-10)15-11-4-2-3-5-13(11)17-14/h2-8,15H,1H3","JWGBOHJGWOPYCL-UHFFFAOYSA-N","InChI=1S/C14H11NOS/c1-9(16)10-6-7-14-12(8-10)15-11-4-2-3-5-13(11)17-14/h2-8,15H,1H3","JWGBOHJGWOPYCL-UHFFFAOYSA-N",0,1,0,81131,"http://pubchem.ncbi.nlm.nih.gov/compound/81131","chebi","2-Acetylphenothiazine///1-(10H-Phenothiazin-2-yl)ethanone///6631-94-3///2-Acetyl-10H-phenothiazine///Ethanone, 1-(10H-phenothiazin-2-yl)-///MLS000047624///JWGBOHJGWOPYCL-UHFFFAOYSA-N///3-Acetylphenothiazine///SMR000033635///AK-968/41128722///SR-01000597201///NSC57951///2-acetyl phenothiazine///AC1L30OF///AC1Q5GH5///cid_81131///MLS003166900///BIDD:GT0700///SCHEMBL342449///CHEMBL407734///Methyl phenothiazin-2-yl ketone///BDBM42323///CTK5C4207///HMS2301E19///KST-1B7380///ML171///ZINC119687///EINECS 229-626-4///ANW-53030///AR-1A9841///BBL019123///HTS001386///ML 171///NSC-57951///NSC169669///SBB056653///STK301831///ZINC00119687///AKOS000119447///BS-4506///LS40690///MCULE-9079519925///NSC-169669///VZ23494///1-(10H-Phenothiazin-2-yl)ethanone #///Ethanone,1-(10H-phenothiazin-2-yl)-///1-(10H-phenothiazin-2-yl)ethan-1-one///AC-11153///AJ-11612///AK-94044///HE003518///KB-86673///L150///PL013857///SC-78460///ST094213///ZB004003///DB-020348///TC-141775///4CH-007701///FT-0610945///H2890///ST24026812///I01-0886///SR-01000597201-3///SR-01000597201-4///SR-01000597201-6///T5883823///InChI=1/C14H11NOS/c1-9(16)10-6-7-14-12(8-10)15-11-4-2-3-5-13(11)17-14/h2-8,15H,1H",null,58278,"CHEBI:92473","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:92473",null,"C14H11NOS",{"$nulls":3},"InChI=1S/C14H11NOS/c1-9(16)10-6-7-14-12(8-10)15-11-4-2-3-5-13(11)17-14/h2-8,15H,1H3","JWGBOHJGWOPYCL-UHFFFAOYSA-N",{"$nulls":6},241.056134972,"2-Acetylphenothiazine","InChI=1S/C14H11NOS/c1-9(16)10-6-7-14-12(8-10)15-11-4-2-3-5-13(11)17-14/h2-8,15H,1H3","JWGBOHJGWOPYCL-UHFFFAOYSA-N","InChI=1S/C14H11NOS/c1-9(16)10-6-7-14-12(8-10)15-11-4-2-3-5-13(11)17-14/h2-8,15H,1H3","JWGBOHJGWOPYCL-UHFFFAOYSA-N",0,1,0,81131,"http://pubchem.ncbi.nlm.nih.gov/compound/81131","chebi","2-Acetylphenothiazine///1-(10H-Phenothiazin-2-yl)ethanone///6631-94-3///2-Acetyl-10H-phenothiazine///Ethanone, 1-(10H-phenothiazin-2-yl)-///MLS000047624///JWGBOHJGWOPYCL-UHFFFAOYSA-N///3-Acetylphenothiazine///SMR000033635///AK-968/41128722///SR-01000597201///NSC57951///2-acetyl phenothiazine///AC1L30OF///AC1Q5GH5///cid_81131///MLS003166900///BIDD:GT0700///SCHEMBL342449///CHEMBL407734///Methyl phenothiazin-2-yl ketone///BDBM42323///CTK5C4207///HMS2301E19///KST-1B7380///ML171///ZINC119687///EINECS 229-626-4///ANW-53030///AR-1A9841///BBL019123///HTS001386///ML 171///NSC-57951///NSC169669///SBB056653///STK301831///ZINC00119687///AKOS000119447///BS-4506///LS40690///MCULE-9079519925///NSC-169669///VZ23494///1-(10H-Phenothiazin-2-yl)ethanone 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3887.07177734375), (152.03465270996094, 14671.2861328125), (153.04237365722656, 66064.75), (153.05487060546875, 22358.4296875), (154.05070495605469, 50354.54296875), (155.82206726074219, 4339.0986328125), (158.99702453613281, 72968.7421875), (163.02659606933594, 7481.4892578125), (164.03401184082031, 7732.25048828125), (165.04293823242188, 4833.97900390625), (166.0133056640625, 14498.484375), (166.05039978027344, 223002.03125), (167.05303955078125, 5218.9208984375), (168.02934265136719, 16107.943359375), (168.06584167480469, 46772.62890625), (169.0494384765625, 5184.83740234375), (175.52833557128906, 3773.83642578125), (177.00791931152344, 40016.29296875), (180.02932739257812, 16695.306640625), (180.06607055664062, 15367.2587890625), (181.03691101074219, 98653.8828125), (181.05072021484375, 26795.80859375), (181.06947326660156, 36849.89453125), (182.04386901855469, 14946.9833984375), (182.07177734375, 6794.9453125), (184.02473449707031, 6599.4189453125), (185.06898498535156, 7791.38671875), (186.07620239257812, 7087.3173828125), (194.00906372070312, 160061.703125), (194.04522705078125, 50473.2421875), (195.01235961914062, 6647.94140625), (196.06098937988281, 628837.6875), (196.81098937988281, 4432.12451171875), (197.06404113769531, 19294.013671875), (206.04501342773438, 5142.408203125), (209.03244018554688, 506444.21875), (210.03614807128906, 19961.703125), (212.0565185546875, 5624.49755859375), (221.53684997558594, 7780.43017578125), (224.05593872070312, 2079232.25), (224.09210205078125, 49804.82421875), (225.03855895996094, 7497.2109375), (225.05886840820312, 93056.28125), (230.54248046875, 8761.9365234375), (241.05876159667969, 5166.90087890625), (242.04513549804688, 4330.443359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GEPDYQSQVLXLEU-AATRIKPKSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00530367930333,"GEPDYQSQVLXLEU-AATRIKPKSA-N",34298,{"$nulls":3},"C7H13O6P",{"$nulls":3},"InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3/b6-5+","GEPDYQSQVLXLEU-AATRIKPKSA-N",{"$nulls":6},224.044974766,"mevinphos","InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3","GEPDYQSQVLXLEU-UHFFFAOYSA-N","InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3/b6-5+","GEPDYQSQVLXLEU-AATRIKPKSA-N",0,1,0,5355863,"http://pubchem.ncbi.nlm.nih.gov/compound/5355863","wikidata","mevinphos///Phosdrin///Fosdrin///cis-Phosdrin///Meniphos///Phosfene///Gesfid///Menite///(E)-Mevinphos///CMDP///Compound 2046///Duraphos///Mevinfos///alpha-Mevinphos///2-Methoxycarbonyl-1-methylvinyl dimethyl phosphate///Mevinfos [Dutch]///Phosdrin, .alpha.///cis-Mevinphos///OS 2046///PD 5///PD 5 (pesticide)///O,O-Dimethyl O-(1-methyl-2-carboxyvinyl) phosphate///Caswell No. 160B///Mevinphos [BSI:ISO]///methyl 3-[(dimethoxyphosphoryl)oxy]but-2-enoate///ENT 22,374///1-Methoxycarbonyl-1-propen-2-yl dimethyl phosphate///Dimethyl methoxycarbonylpropenyl phosphate///3-Hydroxycrotonic acid methyl ester dimethyl phosphate///Methyl 3-(dimethoxyphosphinyloxy)crotonate///trans-Mevinphos///HSDB 777///2-Carbomethoxy-1-methylvinyl dimethyl phosphate///Dimethyl (1-methoxycarboxypropen-2-yl)phosphate///2-Carbomethoxy-1-propen-2-yl dimethyl phosphate///Dimethyl-1-carbomethoxy-1-propen-2-yl phosphate///Methyl 3-((dimethoxyphosphinyl)oxy)-2-butenoate///Methyl 3-hydroxycrotonate dimethyl phosphate ester///EINECS 206-051-7///EINECS 232-095-1///Dimethyl phosphate of methyl 3-hydroxy-cis-crotonate///NSC 46470///EPA Pesticide Chemical Code 015801///O,O-Dimethyl-O-(2-carbomethoxy-1-methylvinyl) phosphate///BRN 1793349///2-Butenoic acid, 3-((dimethoxyphosphinyl)oxy)-, methyl ester///Phosphoric acid, (1-methoxycarboxypropen-2-yl) dimethyl ester///AI3-22374///Crotonic acid, 3-hydroxy-, methyl ester, dimethyl phosphate, (E)-///7786-34-7///Methyl 3-(dimethoxyphosphinoyloxy)but-2-enoate///methyl (E)-3-dimethoxyphosphoryloxybut-2-enoate///(2-Metossicarbonil-1-metil-vinil)-dimetil-fosfato///26718-65-0///Dimethyl 2-methoxycarbonyl-1-methylvinyl phosphate///Methyl 3-((dimethoxyphosphinyl)oxy)crotonat, (E)-///Methyl 3-hydroxy-alpha-crotonate dimethyl phosphate///(2-Methoxycarbonyl-1-methyl-vinyl)-dimethyl-fosfaat///(2-Methoxycarbonyl-1-methyl-vinyl)-dimethyl-phosphat///O,O-Dimethyl 1-carbomethoxy-1-propen-2-yl phosphate///3-((Dimethoxyphosphinyl)oxy)-2-butenoic acid methyl ester///Methyl-3-hydroxy-alpha-crotonate, dimethyl phosphate ester///(2-Methoxycarbonyl-1-methyl-vinyl)-dimethyl-fosfaat [Dutch]///(2-Methoxycarbonyl-1-methyl-vinyl)-dimethyl-phosphat [German]///(2-Metossicarbonil-1-metil-vinil)-dimetil-fosfato [Italian]///Crotonic acid, 3-hydroxy-, methyl ester, dimethyl phosphate///Fosdrine///Phosphate de dimethyle et de 2-methoxycarbonyl-1 methylvinyle///2-Butenoic acid, 3-((dimethoxyphosphinyl)oxy)-, methyl ester, (E)-///O,O-Dimethyl-O-2-methoxycarbonyl-1-methyl-vinyl-phosphat [German]///Phosphate de dimethyle et de 2-methoxycarbonyl-1 methylvinyle [French]///Phosphoric acid, dimethyl ester, ester with methyl 3-hydroxycrotonate///CHEBI:38725///Apavinphos///2-Butenoic acid, 3-[(dimethoxyphosphinyl)oxy]-, methyl ester///Gestid///2-Butenoic acid, 3-((dimethoxyphosphinyl)oxy)-, methyl ester, (2E)-///2-Butenoic acid, 3-[(dimethoxyphosphinyl)oxy]-, methyl ester, (2E)-///2-Butenoic acid, 3-[(dimethoxyphosphinyl)oxy]-, methyl ester, (E)-///Phosdrin,.beta.///.alpha.-Mevinphos///298-01-1///methyl 3-dimethoxyphosphoryloxybut-2-enoate///AC1Q6SFA///MEVINPHOS (TRANS)///UNII-Q6VSZ656WV///AC1NS89M///AC1Q41UP///DSSTox_CID_12683///DSSTox_RID_79032///Q6VSZ656WV///DSSTox_GSID_32683///SCHEMBL25891///C7H13O6P///CHEMBL1903674///GEPDYQSQVLXLEU-AATRIKPKSA-///GEPDYQSQVLXLEU-AATRIKPKSA-N///GEPDYQSQVLXLEU-UHFFFAOYSA-N///NSC46470///Tox21_301153///AR-1J5050///NSC-46470///WLN: 1OV1UY1&OPO&O1&O1///ZINC13545166///CIS-MEVINPHOS PESTANAL 50 MG///AKOS015902589///NCGC00163817-01///NCGC00163817-02///NCGC00163817-03///NCGC00163817-04///NCGC00255051-01///DR000448///LS-55587///LS-55588///OR160316///OR250631///OR340652///CAS-7786-34-7///C18688///Crotonic acid, methyl ester, dimethyl phosphate///Dimethyl (2-methoxycarbonyl-1-methylvinyl) phosphate///Crotonic acid, methyl ester, dimethyl phosphate, (E)-///I14-19746///Methyl (2E)-3-[(dimethoxyphosphoryl)oxy]-2-butenoate///methyl (2E)-3-[(dimethoxyphosphoryl)oxy]but-2-enoate///O,O-Dimethyl-O-2-carbomethoxy-1-methylvinyl phosphate///Phosphoric acid, ester with methyl 3-hydroxycrotonate///(cis-2-Methoxycarbonyl-1-methylvinyl) dimethyl phosphate///Methyl 3-((dimethoxyphosphinyl)oxy)-2-butenoate (9CI)///Methyl 3-hydroxycrotonate dimethyl phosphate ester (8CI)///(.alpha.-2-Carbomethoxy-1-methylvinyl) dimethyl phosphate///O,O-Dimethyl-O-2-methoxycarbonyl-1-methyl-vinyl-phosphat///UNII-14ZYO4IKXT component GEPDYQSQVLXLEU-AATRIKPKSA-N///2-Carbomethoxy-1-methylvinyl dimethyl phosphate, .alpha. isomer///3-[(DIMETHOXYPHOSPHINYL)OXY]-2-BUTENOIC ACID, METHYL ESTER///Methyl 3-[(dimethoxyphosphinyl)oxy]butenoate, .alpha. & .beta. isomers///InChI=1/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3/b6-5+///243464-31-5",null,34298,{"$nulls":3},"C7H13O6P",{"$nulls":3},"InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3/b6-5+","GEPDYQSQVLXLEU-AATRIKPKSA-N",{"$nulls":6},224.044974766,"mevinphos","InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3","GEPDYQSQVLXLEU-UHFFFAOYSA-N","InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3/b6-5+","GEPDYQSQVLXLEU-AATRIKPKSA-N",0,1,0,5355863,"http://pubchem.ncbi.nlm.nih.gov/compound/5355863","wikidata","mevinphos///Phosdrin///Fosdrin///cis-Phosdrin///Meniphos///Phosfene///Gesfid///Menite///(E)-Mevinphos///CMDP///Compound 2046///Duraphos///Mevinfos///alpha-Mevinphos///2-Methoxycarbonyl-1-methylvinyl dimethyl phosphate///Mevinfos [Dutch]///Phosdrin, .alpha.///cis-Mevinphos///OS 2046///PD 5///PD 5 (pesticide)///O,O-Dimethyl O-(1-methyl-2-carboxyvinyl) phosphate///Caswell No. 160B///Mevinphos [BSI:ISO]///methyl 3-[(dimethoxyphosphoryl)oxy]but-2-enoate///ENT 22,374///1-Methoxycarbonyl-1-propen-2-yl dimethyl phosphate///Dimethyl methoxycarbonylpropenyl phosphate///3-Hydroxycrotonic acid methyl ester dimethyl phosphate///Methyl 3-(dimethoxyphosphinyloxy)crotonate///trans-Mevinphos///HSDB 777///2-Carbomethoxy-1-methylvinyl dimethyl phosphate///Dimethyl (1-methoxycarboxypropen-2-yl)phosphate///2-Carbomethoxy-1-propen-2-yl dimethyl phosphate///Dimethyl-1-carbomethoxy-1-propen-2-yl phosphate///Methyl 3-((dimethoxyphosphinyl)oxy)-2-butenoate///Methyl 3-hydroxycrotonate dimethyl phosphate ester///EINECS 206-051-7///EINECS 232-095-1///Dimethyl phosphate of methyl 3-hydroxy-cis-crotonate///NSC 46470///EPA Pesticide Chemical Code 015801///O,O-Dimethyl-O-(2-carbomethoxy-1-methylvinyl) phosphate///BRN 1793349///2-Butenoic acid, 3-((dimethoxyphosphinyl)oxy)-, methyl ester///Phosphoric acid, (1-methoxycarboxypropen-2-yl) dimethyl ester///AI3-22374///Crotonic acid, 3-hydroxy-, methyl ester, dimethyl phosphate, (E)-///7786-34-7///Methyl 3-(dimethoxyphosphinoyloxy)but-2-enoate///methyl (E)-3-dimethoxyphosphoryloxybut-2-enoate///(2-Metossicarbonil-1-metil-vinil)-dimetil-fosfato///26718-65-0///Dimethyl 2-methoxycarbonyl-1-methylvinyl phosphate///Methyl 3-((dimethoxyphosphinyl)oxy)crotonat, (E)-///Methyl 3-hydroxy-alpha-crotonate dimethyl phosphate///(2-Methoxycarbonyl-1-methyl-vinyl)-dimethyl-fosfaat///(2-Methoxycarbonyl-1-methyl-vinyl)-dimethyl-phosphat///O,O-Dimethyl 1-carbomethoxy-1-propen-2-yl phosphate///3-((Dimethoxyphosphinyl)oxy)-2-butenoic acid methyl ester///Methyl-3-hydroxy-alpha-crotonate, dimethyl phosphate ester///(2-Methoxycarbonyl-1-methyl-vinyl)-dimethyl-fosfaat [Dutch]///(2-Methoxycarbonyl-1-methyl-vinyl)-dimethyl-phosphat [German]///(2-Metossicarbonil-1-metil-vinil)-dimetil-fosfato [Italian]///Crotonic acid, 3-hydroxy-, methyl ester, dimethyl phosphate///Fosdrine///Phosphate de dimethyle et de 2-methoxycarbonyl-1 methylvinyle///2-Butenoic acid, 3-((dimethoxyphosphinyl)oxy)-, methyl ester, (E)-///O,O-Dimethyl-O-2-methoxycarbonyl-1-methyl-vinyl-phosphat [German]///Phosphate de dimethyle et de 2-methoxycarbonyl-1 methylvinyle [French]///Phosphoric acid, dimethyl ester, ester with methyl 3-hydroxycrotonate///CHEBI:38725///Apavinphos///2-Butenoic acid, 3-[(dimethoxyphosphinyl)oxy]-, methyl ester///Gestid///2-Butenoic acid, 3-((dimethoxyphosphinyl)oxy)-, methyl ester, (2E)-///2-Butenoic acid, 3-[(dimethoxyphosphinyl)oxy]-, methyl ester, (2E)-///2-Butenoic acid, 3-[(dimethoxyphosphinyl)oxy]-, methyl ester, (E)-///Phosdrin,.beta.///.alpha.-Mevinphos///298-01-1///methyl 3-dimethoxyphosphoryloxybut-2-enoate///AC1Q6SFA///MEVINPHOS (TRANS)///UNII-Q6VSZ656WV///AC1NS89M///AC1Q41UP///DSSTox_CID_12683///DSSTox_RID_79032///Q6VSZ656WV///DSSTox_GSID_32683///SCHEMBL25891///C7H13O6P///CHEMBL1903674///GEPDYQSQVLXLEU-AATRIKPKSA-///GEPDYQSQVLXLEU-AATRIKPKSA-N///GEPDYQSQVLXLEU-UHFFFAOYSA-N///NSC46470///Tox21_301153///AR-1J5050///NSC-46470///WLN: 1OV1UY1&OPO&O1&O1///ZINC13545166///CIS-MEVINPHOS PESTANAL 50 MG///AKOS015902589///NCGC00163817-01///NCGC00163817-02///NCGC00163817-03///NCGC00163817-04///NCGC00255051-01///DR000448///LS-55587///LS-55588///OR160316///OR250631///OR340652///CAS-7786-34-7///C18688///Crotonic acid, methyl ester, dimethyl phosphate///Dimethyl (2-methoxycarbonyl-1-methylvinyl) phosphate///Crotonic acid, methyl ester, dimethyl phosphate, (E)-///I14-19746///Methyl (2E)-3-[(dimethoxyphosphoryl)oxy]-2-butenoate///methyl (2E)-3-[(dimethoxyphosphoryl)oxy]but-2-enoate///O,O-Dimethyl-O-2-carbomethoxy-1-methylvinyl phosphate///Phosphoric acid, ester with methyl 3-hydroxycrotonate///(cis-2-Methoxycarbonyl-1-methylvinyl) dimethyl phosphate///Methyl 3-((dimethoxyphosphinyl)oxy)-2-butenoate (9CI)///Methyl 3-hydroxycrotonate dimethyl phosphate ester (8CI)///(.alpha.-2-Carbomethoxy-1-methylvinyl) dimethyl phosphate///O,O-Dimethyl-O-2-methoxycarbonyl-1-methyl-vinyl-phosphat///UNII-14ZYO4IKXT component GEPDYQSQVLXLEU-AATRIKPKSA-N///2-Carbomethoxy-1-methylvinyl dimethyl phosphate, .alpha. isomer///3-[(DIMETHOXYPHOSPHINYL)OXY]-2-BUTENOIC ACID, METHYL ESTER///Methyl 3-[(dimethoxyphosphinyl)oxy]butenoate, .alpha. & .beta. isomers///InChI=1/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3/b6-5+///243464-31-5",null,273,"ND","GenotypeAN2",-35014151.6605,13986678.8782,-2.50339283296,0.0407892351564,"242.0661@2.87",0.145578368175,2.87]
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0.00054857990946]",0.0656472604584,"VBXNJRCPOOQJML-UHFFFAOYSA-N",126249,{"$nulls":3},"C10H11NO6","HMDB37549","http://www.hmdb.ca/metabolites/HMDB37549",null,"InChI=1S/C10H11NO6/c1-15-6-4-3-5-7(8(6)16-2)17-10(13)9(12)11(5)14/h3-4,10,13-14H,1-2H3","VBXNJRCPOOQJML-UHFFFAOYSA-N",{"$nulls":6},241.058637072,"2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one","InChI=1S/C10H11NO6/c1-15-6-4-3-5-7(8(6)16-2)17-10(13)9(12)11(5)14/h3-4,10,13-14H,1-2H3","VBXNJRCPOOQJML-UHFFFAOYSA-N","InChI=1S/C10H11NO6/c1-15-6-4-3-5-7(8(6)16-2)17-10(13)9(12)11(5)14/h3-4,10,13-14H,1-2H3","VBXNJRCPOOQJML-UHFFFAOYSA-N",0,1,0,11139254,"http://pubchem.ncbi.nlm.nih.gov/compound/11139254","hmdb","2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one///2H-1,4-Benzoxazin-3(4H)-one, 2,4-dihydroxy-7,8-dimethoxy-///SCHEMBL912319///CTK1J0495///HE184606///2,4-dihydroxy-7,8-dimethoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one///60032-92-0",null,126249,{"$nulls":3},"C10H11NO6","HMDB37549","http://www.hmdb.ca/metabolites/HMDB37549",null,"InChI=1S/C10H11NO6/c1-15-6-4-3-5-7(8(6)16-2)17-10(13)9(12)11(5)14/h3-4,10,13-14H,1-2H3","VBXNJRCPOOQJML-UHFFFAOYSA-N",{"$nulls":6},241.058637072,"2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one","InChI=1S/C10H11NO6/c1-15-6-4-3-5-7(8(6)16-2)17-10(13)9(12)11(5)14/h3-4,10,13-14H,1-2H3","VBXNJRCPOOQJML-UHFFFAOYSA-N","InChI=1S/C10H11NO6/c1-15-6-4-3-5-7(8(6)16-2)17-10(13)9(12)11(5)14/h3-4,10,13-14H,1-2H3","VBXNJRCPOOQJML-UHFFFAOYSA-N",0,1,0,11139254,"http://pubchem.ncbi.nlm.nih.gov/compound/11139254","hmdb","2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one///2H-1,4-Benzoxazin-3(4H)-one, 2,4-dihydroxy-7,8-dimethoxy-///SCHEMBL912319///CTK1J0495///HE184606///2,4-dihydroxy-7,8-dimethoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one///60032-92-0",null,7735,"ND","GenotypeAN2",-280244.94433,67343.1832215,-4.16144486975,0.00423411200571,"242.0493@3.00",0.0313358103434,3]
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acid///3-[(1-carboxyvinyl)oxy]-4-hydroxybenzoic acid///3-[(1-carboxyeth-1-en-1-yl)oxy]-4-hydroxybenzoic acid///4-hydroxy-3-(3-hydroxy-3-oxoprop-1-en-2-yl)oxybenzoic acid",null,68385,{"$nulls":3},"C10H8O6","HMDB36314","http://www.hmdb.ca/metabolites/HMDB36314",null,"InChI=1S/C10H8O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,11H,1H2,(H,12,13)(H,14,15)","LKNPFOZIOWXDQS-UHFFFAOYSA-N",{"$nulls":6},224.032087976,"Dehydrochorismic acid","InChI=1S/C10H8O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,11H,1H2,(H,12,13)(H,14,15)","LKNPFOZIOWXDQS-UHFFFAOYSA-N","InChI=1S/C10H8O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,11H,1H2,(H,12,13)(H,14,15)","LKNPFOZIOWXDQS-UHFFFAOYSA-N",0,1,0,9920917,"http://pubchem.ncbi.nlm.nih.gov/compound/9920917","hmdb","Dehydrochorismic acid///SCHEMBL13672445///3-(1-Carboxyvinyloxy)-4-hydroxybenzoic acid///3-(1-carboxyvinyloxy)-4-hydroxy-benzoic acid///3-[(1-carboxyvinyl)oxy]-4-hydroxybenzoic acid///3-[(1-carboxyeth-1-en-1-yl)oxy]-4-hydroxybenzoic acid///4-hydroxy-3-(3-hydroxy-3-oxoprop-1-en-2-yl)oxybenzoic acid",null,7696,"ND","GenotypeAN2",-957660.07502,280401.629705,-3.41531565286,0.0112065286975,"241.6381@5.47",0.0615388929647,5.47]
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2,4-dihydroxy-6,7-dimethoxy-///CTK1H7768///HE226762///2,4-Dihydroxy-6,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one///2,4-dihydroxy-6,7-dimethoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one///3,4-Dihydro-2,4-dihydroxy-6,7-dimethoxy-2H-1,4-benzoxazin-3-one///67467-45-2",null,131017,{"$nulls":3},"C10H11NO6","HMDB37548","http://www.hmdb.ca/metabolites/HMDB37548",null,"InChI=1S/C10H11NO6/c1-15-7-3-5-6(4-8(7)16-2)17-10(13)9(12)11(5)14/h3-4,10,13-14H,1-2H3","VVCAIBZWJDJGJQ-UHFFFAOYSA-N",{"$nulls":6},241.058637072,"2H-1,4-Benzoxazin-3(4H)-one, 2,4-dihydroxy-6,7-dimethoxy-","InChI=1S/C10H11NO6/c1-15-7-3-5-6(4-8(7)16-2)17-10(13)9(12)11(5)14/h3-4,10,13-14H,1-2H3","VVCAIBZWJDJGJQ-UHFFFAOYSA-N","InChI=1S/C10H11NO6/c1-15-7-3-5-6(4-8(7)16-2)17-10(13)9(12)11(5)14/h3-4,10,13-14H,1-2H3","VVCAIBZWJDJGJQ-UHFFFAOYSA-N",0,1,0,14893473,"http://pubchem.ncbi.nlm.nih.gov/compound/14893473","hmdb","2H-1,4-Benzoxazin-3(4H)-one, 2,4-dihydroxy-6,7-dimethoxy-///CTK1H7768///HE226762///2,4-Dihydroxy-6,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one///2,4-dihydroxy-6,7-dimethoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one///3,4-Dihydro-2,4-dihydroxy-6,7-dimethoxy-2H-1,4-benzoxazin-3-one///67467-45-2",null,7735,"ND","GenotypeAN2",-280244.94433,67343.1832215,-4.16144486975,0.00423411200571,"242.0493@3.00",0.0313358103434,3]
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substituent.","C11H22NO5+",{"$nulls":3},"InChI=1S/C11H21NO5/c1-8(13)5-11(16)17-9(6-10(14)15)7-12(2,3)4/h8-9,13H,5-7H2,1-4H3/p+1","UEFRDQSMQXDWTO-UHFFFAOYSA-O",{"$nulls":3},"LMFA07070037","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA07070037",null,248.149249224,"3-hydroxybutyrylcarnitine","InChI=1S/C11H21NO5/c1-8(13)5-11(16)17-9(6-10(14)15)7-12(2,3)4/h8-9,13H,5-7H2,1-4H3/p+1","UEFRDQSMQXDWTO-UHFFFAOYSA-O","InChI=1S/C11H21NO5/c1-8(13)5-11(16)17-9(6-10(14)15)7-12(2,3)4/h8-9,13H,5-7H2,1-4H3/p+1","UEFRDQSMQXDWTO-UHFFFAOYSA-O",0,1,1,71464477,"http://pubchem.ncbi.nlm.nih.gov/compound/71464477","chebi///lipidmaps","3-[(3-hydroxybutanoyl)oxy]-4-(trimethylammonio)butanoate///beta-hydroxybutyrylcarnitine",null,5165,"ND","GenotypeAN2",361862.783565,142900.484477,2.5322712158,0.0391029744607,"249.1481@8.07",0.141152471337,8.07]
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[3aS-(3a.alpha.,6.beta.,6a.alpha.,9a.beta.,9b.alpha.)]-",null,5165,"ND","GenotypeAN2",361862.783565,142900.484477,2.5322712158,0.0391029744607,"249.1481@8.07",0.141152471337,8.07]
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acid///80154-63-8///N-Isovalerylglutamic acid///Isovalerylglutamate///N-Ivga///AC1Q5JRI///N-isovaleryl-DL-glutamate///AC1L32NZ///N-isovaleryl-DL-glutamic acid///SCHEMBL15846435///CTK5E7530///HMDB00726///AR-1J2848///AKOS010397330///AM007235///(2S)-2-(3-methylbutanamido)pentanedioic acid///L-Glutamic acid, N-(3-methyl-1-oxobutyl)-",null,40147,{"$nulls":3},"C10H17NO5","HMDB00726","http://www.hmdb.ca/metabolites/HMDB00726",null,"InChI=1S/C10H17NO5/c1-6(2)5-8(12)11-7(10(15)16)3-4-9(13)14/h6-7H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1","HCVIJONZMYVLAW-ZETCQYMHSA-N",{"$nulls":6},231.110672644,"isovalerylglutamic 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lactone found in wormwood.","C15H20O3",{"$nulls":3},"InChI=1S/C15H20O3/c1-8-4-5-11-12(8)13-10(6-7-15(11,3)17)9(2)14(16)18-13/h5,9-10,13,17H,4,6-7H2,1-3H3/t9-,10-,13-,15-/m0/s1","BXBCLQRTBGRRDB-MJVIGCOGSA-N",null,"C09301","http://www.genome.jp/dbget-bin/www_bget?C09301",{"$nulls":3},248.1412445,"24399-20-0","InChI=1S/C15H20O3/c1-8-4-5-11-12(8)13-10(6-7-15(11,3)17)9(2)14(16)18-13/h5,9-10,13,17H,4,6-7H2,1-3H3","BXBCLQRTBGRRDB-UHFFFAOYSA-N","InChI=1S/C15H20O3/c1-8-4-5-11-12(8)13-10(6-7-15(11,3)17)9(2)14(16)18-13/h5,9-10,13,17H,4,6-7H2,1-3H3/t9-,10-,13-,15-/m0/s1","BXBCLQRTBGRRDB-MJVIGCOGSA-N",0,1,0,442146,"http://pubchem.ncbi.nlm.nih.gov/compound/442146","chebi","24399-20-0///(3S,3aS,6S,9bS)-6-hydroxy-3,6,9-trimethyl-3a,4,5,6,8,9b-hexahydroazuleno[4,5-b]furan-2(3H)-one///3a,4,5,6,8,9b-hexahydro-6-hydroxy-3,6,9-trimethyl-(3S-(3alpha,3aalpha,6beta,9bbeta))-azuleno(4,5-b)furan-2(3H)-one///AC1L9CBT///C09301///CHEBI:2848///PL051634///(3S,3AS,6S,9BS)-6-HYDROXY-3,6,9-TRIMETHYL-2H,3H,3AH,4H,5H,6H,8H,9BH-AZULENO[4,5-B]FURAN-2-ONE///(3S,3aS,6S,9bS)-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,8,9b-hexahydroazuleno[4,5-b]furan-2-one///Azuleno(4,5-b)furan-2(3H)-one, 3a,4,5,6,8,9b-hexahydro-6-hydroxy-3,6,9-trimethyl-, (3S-(3alpha,3aalpha,6beta,9bbeta))-",null,12979,"CHEBI:2848","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2848","A tricyclic sesquiterpene lactone found in wormwood.","C15H20O3",{"$nulls":3},"InChI=1S/C15H20O3/c1-8-4-5-11-12(8)13-10(6-7-15(11,3)17)9(2)14(16)18-13/h5,9-10,13,17H,4,6-7H2,1-3H3/t9-,10-,13-,15-/m0/s1","BXBCLQRTBGRRDB-MJVIGCOGSA-N",null,"C09301","http://www.genome.jp/dbget-bin/www_bget?C09301",{"$nulls":3},248.1412445,"24399-20-0","InChI=1S/C15H20O3/c1-8-4-5-11-12(8)13-10(6-7-15(11,3)17)9(2)14(16)18-13/h5,9-10,13,17H,4,6-7H2,1-3H3","BXBCLQRTBGRRDB-UHFFFAOYSA-N","InChI=1S/C15H20O3/c1-8-4-5-11-12(8)13-10(6-7-15(11,3)17)9(2)14(16)18-13/h5,9-10,13,17H,4,6-7H2,1-3H3/t9-,10-,13-,15-/m0/s1","BXBCLQRTBGRRDB-MJVIGCOGSA-N",0,1,0,442146,"http://pubchem.ncbi.nlm.nih.gov/compound/442146","chebi","24399-20-0///(3S,3aS,6S,9bS)-6-hydroxy-3,6,9-trimethyl-3a,4,5,6,8,9b-hexahydroazuleno[4,5-b]furan-2(3H)-one///3a,4,5,6,8,9b-hexahydro-6-hydroxy-3,6,9-trimethyl-(3S-(3alpha,3aalpha,6beta,9bbeta))-azuleno(4,5-b)furan-2(3H)-one///AC1L9CBT///C09301///CHEBI:2848///PL051634///(3S,3AS,6S,9BS)-6-HYDROXY-3,6,9-TRIMETHYL-2H,3H,3AH,4H,5H,6H,8H,9BH-AZULENO[4,5-B]FURAN-2-ONE///(3S,3aS,6S,9bS)-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,8,9b-hexahydroazuleno[4,5-b]furan-2-one///Azuleno(4,5-b)furan-2(3H)-one, 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0.00054857990946]",0.0031222999386,"KVFSFBCTIZBPRK-KGDVWTLMSA-N",64652,{"$nulls":3},"C15H20O3",{"$nulls":3},"InChI=1S/C15H20O3/c1-9(2)11-5-4-10(3)6-12-14(18-12)15(8-17-15)13(16)7-11/h4-5,9,11-12,14H,3,6-8H2,1-2H3/b5-4+/t11-,12+,14+,15-/m0/s1","KVFSFBCTIZBPRK-KGDVWTLMSA-N",{"$nulls":6},248.1412445,"Periplanone B","InChI=1S/C15H20O3/c1-9(2)11-5-4-10(3)6-12-14(18-12)15(8-17-15)13(16)7-11/h4-5,9,11-12,14H,3,6-8H2,1-2H3","KVFSFBCTIZBPRK-UHFFFAOYSA-N","InChI=1S/C15H20O3/c1-9(2)11-5-4-10(3)6-12-14(18-12)15(8-17-15)13(16)7-11/h4-5,9,11-12,14H,3,6-8H2,1-2H3/b5-4+/t11-,12+,14+,15-/m0/s1","KVFSFBCTIZBPRK-KGDVWTLMSA-N",0,1,0,10890266,"http://pubchem.ncbi.nlm.nih.gov/compound/10890266","wikidata","Periplanone B///UNII-8HV41M9E86///8HV41M9E86///61228-92-0///Periplanone-B///(1Z,5E)-1,10(14)-Diepoxy-4(15),5-germacradiene-9-one///(-)-Periplanone B///Caswell No. 333F///EPA Pesticide Chemical Code 124801///Lure & Kill Roach & Ant Killer with Sex Lure///(+/-)-Periplanone B///1,10(14)-Diepoxy-4(15),5-germecradiene-9-one///Periplanone B, (+/-)-///SCHEMBL421949///(+/-)-Periplanone B [MI]///Spiro(11-oxabicyclo(8.1.0)undec-6-ene-2,2'-oxiran)-3-one, 8-methylene-5-(1-methylethyl)-, (1R,2R,5S,6E,10R)-///Spiro(11-oxabicyclo(8.1.0)undec-6-ene-2,2'-oxiran)-3-one, 8-methylene-5-(1-methylethyl)-, (1R-(1R*,2R*,5S*,6E,10R*))-///UNII-GW5DRN3VEK component KVFSFBCTIZBPRK-KGDVWTLMSA-N///70613-99-9///Spiro(11-oxabicyclo(8.1.0)undec-6-ene-2,2'-oxiran)-3-one, 8-methylene-5-(1-methylethyl)-, (1R,2R,5S,6E,10R)-rel-",null,64652,{"$nulls":3},"C15H20O3",{"$nulls":3},"InChI=1S/C15H20O3/c1-9(2)11-5-4-10(3)6-12-14(18-12)15(8-17-15)13(16)7-11/h4-5,9,11-12,14H,3,6-8H2,1-2H3/b5-4+/t11-,12+,14+,15-/m0/s1","KVFSFBCTIZBPRK-KGDVWTLMSA-N",{"$nulls":6},248.1412445,"Periplanone 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description","C15H20O3",{"$nulls":3},"InChI=1S/C15H20O3/c1-10-4-3-5-12-11(10)6-7-14(13(12)8-16)15(2,18)9-17/h3,5-7,10,16-18H,4,8-9H2,1-2H3","XICSTKBYGWRFGS-UHFFFAOYSA-N",{"$nulls":6},248.1412445,"Untitled","InChI=1S/C15H20O3/c1-10-4-3-5-12-11(10)6-7-14(13(12)8-16)15(2,18)9-17/h3,5-7,10,16-18H,4,8-9H2,1-2H3","XICSTKBYGWRFGS-UHFFFAOYSA-N","InChI=1S/C15H20O3/c1-10-4-3-5-12-11(10)6-7-14(13(12)8-16)15(2,18)9-17/h3,5-7,10,16-18H,4,8-9H2,1-2H3","XICSTKBYGWRFGS-UHFFFAOYSA-N",0,0,0,{"$nulls":5},5165,"ND","GenotypeAN2",361862.783565,142900.484477,2.5322712158,0.0391029744607,"249.1481@8.07",0.141152471337,8.07]
[249,8.0849368,789051.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.472660064697266, 1647.9736328125), (75.557861328125, 1770.8590087890625), (88.060813903808594, 1839.491455078125), (95.086540222167969, 2939.835693359375), (121.23701477050781, 1925.306640625), (176.07170104980469, 2208.493408203125), (213.01107788085938, 2531.220947265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KTEXNACQROZXEV-PVLRGYAZSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00059436347358,"KTEXNACQROZXEV-PVLRGYAZSA-N",64227,"CHEBI:7939","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7939","A sesquiterpene lactone and active principle of Feverfew (Tanacetum parthenium).","C15H20O3",{"$nulls":3},"InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13+,15+/m0/s1","KTEXNACQROZXEV-PVLRGYAZSA-N",null,"C07609","http://www.genome.jp/dbget-bin/www_bget?C07609",null,null,"CPD-16766",248.1412445,"20554-84-1","InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3","KTEXNACQROZXEV-UHFFFAOYSA-N","InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13+,15+/m0/s1","KTEXNACQROZXEV-PVLRGYAZSA-N",0,1,0,7251185,"http://pubchem.ncbi.nlm.nih.gov/compound/7251185","enzo///chebi///metacyc","20554-84-1///CHEBI:7939///4,5-alpha-Epoxy-6-beta-hydroxygermacra-1(10),11(13)-dien-12-oic acid gamma-lactone///AmbotzLS-1048///Prestwick2_000550///Prestwick3_000550///Epitope ID:115014///SCHEMBL8220///BSPBio_000599///BSPBio_001308///MLS002153872///P0667_SIGMA///Ambap20554-84-1///BPBio1_000659///CHEMBL465158///SCHEMBL13367522///BCBcMAP01_000041///HMS1361B10///HMS1569N21///HMS1791B10///HMS1989B10///HMS2096N21///HMS3402B10///HY-N0141///ZINC4492886///MFCD00134592///ZINC04492886///AKOS016010226///CCG-208244///CS-1919///IDI1_033778///NCGC00163415-01///AJ-51217///AK114992///BT000336///PL050046///SMR001233226///AB0019832///AB00513860///ST24048874///V0355///X-1866///Q-100253///(1aR,4E,7aS,10aS,10bR)-1a,5-dimethyl-8-methylidene-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one///(1S,2R,4R,7E,11S)-4,8-DIMETHYL-12-METHYLIDENE-3,14-DIOXATRICYCLO[9.3.0.0(2),?]TETRADEC-7-EN-13-ONE",null,64227,"CHEBI:7939","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7939","A sesquiterpene lactone and active principle of Feverfew (Tanacetum parthenium).","C15H20O3",{"$nulls":3},"InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13+,15+/m0/s1","KTEXNACQROZXEV-PVLRGYAZSA-N",null,"C07609","http://www.genome.jp/dbget-bin/www_bget?C07609",null,null,"CPD-16766",248.1412445,"20554-84-1","InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3","KTEXNACQROZXEV-UHFFFAOYSA-N","InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13+,15+/m0/s1","KTEXNACQROZXEV-PVLRGYAZSA-N",0,1,0,7251185,"http://pubchem.ncbi.nlm.nih.gov/compound/7251185","enzo///chebi///metacyc","20554-84-1///CHEBI:7939///4,5-alpha-Epoxy-6-beta-hydroxygermacra-1(10),11(13)-dien-12-oic acid gamma-lactone///AmbotzLS-1048///Prestwick2_000550///Prestwick3_000550///Epitope ID:115014///SCHEMBL8220///BSPBio_000599///BSPBio_001308///MLS002153872///P0667_SIGMA///Ambap20554-84-1///BPBio1_000659///CHEMBL465158///SCHEMBL13367522///BCBcMAP01_000041///HMS1361B10///HMS1569N21///HMS1791B10///HMS1989B10///HMS2096N21///HMS3402B10///HY-N0141///ZINC4492886///MFCD00134592///ZINC04492886///AKOS016010226///CCG-208244///CS-1919///IDI1_033778///NCGC00163415-01///AJ-51217///AK114992///BT000336///PL050046///SMR001233226///AB0019832///AB00513860///ST24048874///V0355///X-1866///Q-100253///(1aR,4E,7aS,10aS,10bR)-1a,5-dimethyl-8-methylidene-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one///(1S,2R,4R,7E,11S)-4,8-DIMETHYL-12-METHYLIDENE-3,14-DIOXATRICYCLO[9.3.0.0(2),?]TETRADEC-7-EN-13-ONE",null,5165,"ND","GenotypeAN2",361862.783565,142900.484477,2.5322712158,0.0391029744607,"249.1481@8.07",0.141152471337,8.07]
[249,8.0849368,789051.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.472660064697266, 1647.9736328125), (75.557861328125, 1770.8590087890625), (88.060813903808594, 1839.491455078125), (95.086540222167969, 2939.835693359375), (121.23701477050781, 1925.306640625), (176.07170104980469, 2208.493408203125), (213.01107788085938, 2531.220947265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LYIHRLYQELBUKR-UYNYGYNWSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.62730313049e-05,"d":"5.63E-05"},"LYIHRLYQELBUKR-UYNYGYNWSA-N",195053,null,null,"No description","C13H22O3",{"$nulls":3},"InChI=1S/C13H22O3/c1-5-8(2)12(14)11-7-16-13(4)9(3)10(11)6-15-13/h8-11H,5-7H2,1-4H3/t8-,9+,10-,11-,13-/m1/s1","LYIHRLYQELBUKR-UYNYGYNWSA-N",{"$nulls":6},226.156894564,"Untitled","InChI=1S/C13H22O3/c1-5-8(2)12(14)11-7-16-13(4)9(3)10(11)6-15-13/h8-11H,5-7H2,1-4H3","LYIHRLYQELBUKR-UHFFFAOYSA-N","InChI=1S/C13H22O3/c1-5-8(2)12(14)11-7-16-13(4)9(3)10(11)6-15-13/h8-11H,5-7H2,1-4H3/t8-,9+,10-,11-,13-/m1/s1","LYIHRLYQELBUKR-UYNYGYNWSA-N",0,0,0,{"$nulls":5},195053,null,null,"No description","C13H22O3",{"$nulls":3},"InChI=1S/C13H22O3/c1-5-8(2)12(14)11-7-16-13(4)9(3)10(11)6-15-13/h8-11H,5-7H2,1-4H3/t8-,9+,10-,11-,13-/m1/s1","LYIHRLYQELBUKR-UYNYGYNWSA-N",{"$nulls":6},226.156894564,"Untitled","InChI=1S/C13H22O3/c1-5-8(2)12(14)11-7-16-13(4)9(3)10(11)6-15-13/h8-11H,5-7H2,1-4H3","LYIHRLYQELBUKR-UHFFFAOYSA-N","InChI=1S/C13H22O3/c1-5-8(2)12(14)11-7-16-13(4)9(3)10(11)6-15-13/h8-11H,5-7H2,1-4H3/t8-,9+,10-,11-,13-/m1/s1","LYIHRLYQELBUKR-UYNYGYNWSA-N",0,0,0,{"$nulls":5},5165,"ND","GenotypeAN2",361862.783565,142900.484477,2.5322712158,0.0391029744607,"249.1481@8.07",0.141152471337,8.07]
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(171.08088684082031, 24258.27734375), (171.11654663085938, 13086.5146484375), (175.07539367675781, 63496.6875), (175.14883422851562, 27446.3125), (185.09674072265625, 31576.2265625), (185.13287353515625, 384307.71875), (186.13716125488281, 14504.248046875), (187.14865112304688, 14099.8896484375), (189.09140014648438, 73775.3828125), (195.11756896972656, 26035.15234375), (197.10202026367188, 13272.1318359375), (203.10707092285156, 90297.75), (203.14370727539062, 44737.796875), (213.12786865234375, 178430.6875), (214.13021850585938, 7134.84765625), (226.95510864257812, 42640.90234375), (231.13832092285156, 1795794.625), (232.14237976074219, 93600.1171875), (245.63726806640625, 6097.9423828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OXZGFGFICRZIFY-FELQITKUSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.032155815223,"OXZGFGFICRZIFY-FELQITKUSA-N",169071,null,null,"No description","C15H20O3",{"$nulls":3},"InChI=1S/C15H20O3/c1-7(2)9-6-15(4)8(3)12(17)14-13(18-14)10(15)5-11(9)16/h5,8-9,12-14,17H,1,6H2,2-4H3/t8-,9?,12+,13-,14+,15+/m0/s1","OXZGFGFICRZIFY-FELQITKUSA-N",{"$nulls":6},248.1412445,"Untitled","InChI=1S/C15H20O3/c1-7(2)9-6-15(4)8(3)12(17)14-13(18-14)10(15)5-11(9)16/h5,8-9,12-14,17H,1,6H2,2-4H3","OXZGFGFICRZIFY-UHFFFAOYSA-N","InChI=1S/C15H20O3/c1-7(2)9-6-15(4)8(3)12(17)14-13(18-14)10(15)5-11(9)16/h5,8-9,12-14,17H,1,6H2,2-4H3/t8-,9?,12+,13-,14+,15+/m0/s1","OXZGFGFICRZIFY-FELQITKUSA-N",0,0,0,{"$nulls":5},169071,null,null,"No description","C15H20O3",{"$nulls":3},"InChI=1S/C15H20O3/c1-7(2)9-6-15(4)8(3)12(17)14-13(18-14)10(15)5-11(9)16/h5,8-9,12-14,17H,1,6H2,2-4H3/t8-,9?,12+,13-,14+,15+/m0/s1","OXZGFGFICRZIFY-FELQITKUSA-N",{"$nulls":6},248.1412445,"Untitled","InChI=1S/C15H20O3/c1-7(2)9-6-15(4)8(3)12(17)14-13(18-14)10(15)5-11(9)16/h5,8-9,12-14,17H,1,6H2,2-4H3","OXZGFGFICRZIFY-UHFFFAOYSA-N","InChI=1S/C15H20O3/c1-7(2)9-6-15(4)8(3)12(17)14-13(18-14)10(15)5-11(9)16/h5,8-9,12-14,17H,1,6H2,2-4H3/t8-,9?,12+,13-,14+,15+/m0/s1","OXZGFGFICRZIFY-FELQITKUSA-N",0,0,0,{"$nulls":5},5165,"ND","GenotypeAN2",361862.783565,142900.484477,2.5322712158,0.0391029744607,"249.1481@8.07",0.141152471337,8.07]
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0.00054857990946]",0.231365460113,"HHZKKFXQEIBVEV-CXXUKANQSA-N",41505,"CHEBI:60956///CHEBI:60957","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60956///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60957","A long-chain, divinyl ether fatty acid composed of 8-nonenoic acid having the E- hydrogen at position 9 substituted by a (1E,3Z)-nona-1,3,-dien-1-yloxy group.///An oxo fatty acid anion and the conjugate base of colneleic acid, arising from deprotonation of the carboxylic acid group.","C18H30O3","HMDB30995","http://www.hmdb.ca/metabolites/HMDB30995",null,"InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h7,10,13-14,16-17H,2-6,8-9,11-12,15H2,1H3,(H,19,20)/b10-7-,16-13+,17-14+","HHZKKFXQEIBVEV-CXXUKANQSA-N",{"$nulls":3},"LMFA10000001","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA10000001","CPD-8679",294.21949482,"Colneleic 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acid",null,41505,"CHEBI:60956///CHEBI:60957","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60956///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60957","A long-chain, divinyl ether fatty acid composed of 8-nonenoic acid having the E- hydrogen at position 9 substituted by a (1E,3Z)-nona-1,3,-dien-1-yloxy group.///An oxo fatty acid anion and the conjugate base of colneleic acid, arising from deprotonation of the carboxylic acid group.","C18H30O3","HMDB30995","http://www.hmdb.ca/metabolites/HMDB30995",null,"InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h7,10,13-14,16-17H,2-6,8-9,11-12,15H2,1H3,(H,19,20)/b10-7-,16-13+,17-14+","HHZKKFXQEIBVEV-CXXUKANQSA-N",{"$nulls":3},"LMFA10000001","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA10000001","CPD-8679",294.21949482,"Colneleic acid","InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h7,10,13-14,16-17H,2-6,8-9,11-12,15H2,1H3,(H,19,20)","HHZKKFXQEIBVEV-UHFFFAOYSA-N","InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h7,10,13-14,16-17H,2-6,8-9,11-12,15H2,1H3,(H,19,20)/b10-7-,16-13+,17-14+","HHZKKFXQEIBVEV-CXXUKANQSA-N",0,1,0,6441681,"http://pubchem.ncbi.nlm.nih.gov/compound/6441681","chebi///lipidmaps///metacyc///hmdb","Colneleic acid///9-[1'E,3'Z-dien-1'-yloxy]-non-8E-enoic acid///52761-34-9///Colneleinsaeure///(8E)-9-[(1E,3Z)-nona-1,3-dien-1-yloxy]non-8-enoic acid///AC1O5VRN///SCHEMBL2369985///CHEBI:60956///9-oxa-8t10t12c-18:3///9-oxa-8t10t12c-C18:3///LMFA10000001///ZINC13406033///LP091096///9-(Nona-1',3'-dienoxy)non-8-enoic acid///C19827///(E)-9-[(1E,3Z)-nona-1,3-dienoxy]non-8-enoic acid///8-Nonenoic acid, 9-(1,3-nonadienyloxy)-, (E,E,Z)-///(8E,1'E,3'Z)-9-(1',3'-nonadienyloxy)-8-nonenoic acid",null,9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,9.7]
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acid","InChI=1S/C18H30O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-3,5,7,9,19H,4,6,8,10-17H2,(H,20,21)","YPHQMIRXEFDOQM-UHFFFAOYSA-N","InChI=1S/C18H30O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-3,5,7,9,19H,4,6,8,10-17H2,(H,20,21)/b2-1+,5-3+,9-7+","YPHQMIRXEFDOQM-KERFEQBRSA-N",0,1,0,5282950,"http://pubchem.ncbi.nlm.nih.gov/compound/5282950","lipidmaps","beta-kamlolenic acid///18-hydroxy-9E,11E,13E-octadecatrienoic acid///18-hydroxy-trans-9,trans-11,trans-13-octadecatrienoic acid///AC1NR16J///SCHEMBL5414634///LMFA02000157///(9E,11E,13E)-18-hydroxyoctadeca-9,11,13-trienoic acid",null,149285,{"$nulls":3},"C18H30O3",{"$nulls":3},"InChI=1S/C18H30O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-3,5,7,9,19H,4,6,8,10-17H2,(H,20,21)/b2-1+,5-3+,9-7+","YPHQMIRXEFDOQM-KERFEQBRSA-N",{"$nulls":3},"LMFA02000157","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA02000157",null,294.21949482,"beta-kamlolenic acid","InChI=1S/C18H30O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-3,5,7,9,19H,4,6,8,10-17H2,(H,20,21)","YPHQMIRXEFDOQM-UHFFFAOYSA-N","InChI=1S/C18H30O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-3,5,7,9,19H,4,6,8,10-17H2,(H,20,21)/b2-1+,5-3+,9-7+","YPHQMIRXEFDOQM-KERFEQBRSA-N",0,1,0,5282950,"http://pubchem.ncbi.nlm.nih.gov/compound/5282950","lipidmaps","beta-kamlolenic acid///18-hydroxy-9E,11E,13E-octadecatrienoic acid///18-hydroxy-trans-9,trans-11,trans-13-octadecatrienoic acid///AC1NR16J///SCHEMBL5414634///LMFA02000157///(9E,11E,13E)-18-hydroxyoctadeca-9,11,13-trienoic acid",null,9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,9.7]
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group.","C18H30O3","HMDB30995","http://www.hmdb.ca/metabolites/HMDB30995",null,"InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h7,10,13-14,16-17H,2-6,8-9,11-12,15H2,1H3,(H,19,20)/b10-7-,16-13+,17-14+","HHZKKFXQEIBVEV-CXXUKANQSA-N",{"$nulls":3},"LMFA10000001","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA10000001","CPD-8679",294.21949482,"Colneleic acid","InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h7,10,13-14,16-17H,2-6,8-9,11-12,15H2,1H3,(H,19,20)","HHZKKFXQEIBVEV-UHFFFAOYSA-N","InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h7,10,13-14,16-17H,2-6,8-9,11-12,15H2,1H3,(H,19,20)/b10-7-,16-13+,17-14+","HHZKKFXQEIBVEV-CXXUKANQSA-N",0,1,0,6441681,"http://pubchem.ncbi.nlm.nih.gov/compound/6441681","chebi///lipidmaps///metacyc///hmdb","Colneleic acid///9-[1'E,3'Z-dien-1'-yloxy]-non-8E-enoic acid///52761-34-9///Colneleinsaeure///(8E)-9-[(1E,3Z)-nona-1,3-dien-1-yloxy]non-8-enoic acid///AC1O5VRN///SCHEMBL2369985///CHEBI:60956///9-oxa-8t10t12c-18:3///9-oxa-8t10t12c-C18:3///LMFA10000001///ZINC13406033///LP091096///9-(Nona-1',3'-dienoxy)non-8-enoic acid///C19827///(E)-9-[(1E,3Z)-nona-1,3-dienoxy]non-8-enoic acid///8-Nonenoic acid, 9-(1,3-nonadienyloxy)-, (E,E,Z)-///(8E,1'E,3'Z)-9-(1',3'-nonadienyloxy)-8-nonenoic acid",null,41505,"CHEBI:60956///CHEBI:60957","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60956///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60957","A long-chain, divinyl ether fatty acid composed of 8-nonenoic acid having the E- hydrogen at position 9 substituted by a (1E,3Z)-nona-1,3,-dien-1-yloxy group.///An oxo fatty acid anion and the conjugate base of colneleic acid, arising from deprotonation of the carboxylic acid group.","C18H30O3","HMDB30995","http://www.hmdb.ca/metabolites/HMDB30995",null,"InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h7,10,13-14,16-17H,2-6,8-9,11-12,15H2,1H3,(H,19,20)/b10-7-,16-13+,17-14+","HHZKKFXQEIBVEV-CXXUKANQSA-N",{"$nulls":3},"LMFA10000001","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA10000001","CPD-8679",294.21949482,"Colneleic acid","InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h7,10,13-14,16-17H,2-6,8-9,11-12,15H2,1H3,(H,19,20)","HHZKKFXQEIBVEV-UHFFFAOYSA-N","InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h7,10,13-14,16-17H,2-6,8-9,11-12,15H2,1H3,(H,19,20)/b10-7-,16-13+,17-14+","HHZKKFXQEIBVEV-CXXUKANQSA-N",0,1,0,6441681,"http://pubchem.ncbi.nlm.nih.gov/compound/6441681","chebi///lipidmaps///metacyc///hmdb","Colneleic acid///9-[1'E,3'Z-dien-1'-yloxy]-non-8E-enoic acid///52761-34-9///Colneleinsaeure///(8E)-9-[(1E,3Z)-nona-1,3-dien-1-yloxy]non-8-enoic acid///AC1O5VRN///SCHEMBL2369985///CHEBI:60956///9-oxa-8t10t12c-18:3///9-oxa-8t10t12c-C18:3///LMFA10000001///ZINC13406033///LP091096///9-(Nona-1',3'-dienoxy)non-8-enoic acid///C19827///(E)-9-[(1E,3Z)-nona-1,3-dienoxy]non-8-enoic acid///8-Nonenoic acid, 9-(1,3-nonadienyloxy)-, (E,E,Z)-///(8E,1'E,3'Z)-9-(1',3'-nonadienyloxy)-8-nonenoic acid",null,9372,"ND","GenotypeAN2",180356.271876,54990.9039117,3.27974735905,0.0134917563415,"295.2268@9.70",0.0693802632196,9.7]
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31835.0234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BTKXLQSCEOHKTF-SREVYHEPSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0019339196485,"BTKXLQSCEOHKTF-SREVYHEPSA-N",12051,{"$nulls":3},"C18H34O2",{"$nulls":3},"InChI=1S/C18H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h6-7H,3-5,8-17H2,1-2H3/b7-6-","BTKXLQSCEOHKTF-SREVYHEPSA-N",{"$nulls":3},"LMFA07010362","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA07010362",null,282.255880328,"(Z)-11-Hexadecenyl acetate","InChI=1S/C18H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h6-7H,3-5,8-17H2,1-2H3","BTKXLQSCEOHKTF-UHFFFAOYSA-N","InChI=1S/C18H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h6-7H,3-5,8-17H2,1-2H3/b7-6-","BTKXLQSCEOHKTF-SREVYHEPSA-N",0,1,0,5364711,"http://pubchem.ncbi.nlm.nih.gov/compound/5364711","lipidmaps","(Z)-11-Hexadecenyl acetate///34010-21-4///11Z-Hexadecenyl acetate///(Z)-Hexadec-11-en-1-yl acetate///(Z)-11-HEXADECEN-1-YL ACETATE///11-Hexadecen-1-ol, acetate, (Z)-///Z-11-Hexadecen-1-yl acetate///BTKXLQSCEOHKTF-SREVYHEPSA-N///(11Z)-hexadec-11-en-1-yl acetate///(Z)-11-Hexadecen-1-ol acetate///11-Hexadecen-1-ol, 1-acetate, (11Z)-///EPA Pesticide Chemical Code 129101///AC1NSK5X///Z-11-hexadecenyl acetate///UNII-2TVB86A4XQ///2TVB86A4XQ///SCHEMBL434978///(Z)-Hexadec-11-enyl acetate///Z-11-HDA///(11Z)-11-Hexadecenyl acetate///[(Z)-hexadec-11-enyl] acetate///Acetic acid (11Z)-11-hexadecenyl///EINECS 251-791-6///11-Hexadecen-1-ol acetate, (Z)-///4044AB///LMFA07010362///ZINC33840850///AKOS015837796///CIS-11-HEXADECEN-1-OL ACETATE///CIS-11-HEXADECEN-1-YL ACETATE///11-Hexadecen-1-ol, acetate, (11Z)-///AJ-86393///AK114374///KB-05749///LP001794///SC-21692///AI3-33609///FT-0639147///I14-14603",null,12051,{"$nulls":3},"C18H34O2",{"$nulls":3},"InChI=1S/C18H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h6-7H,3-5,8-17H2,1-2H3/b7-6-","BTKXLQSCEOHKTF-SREVYHEPSA-N",{"$nulls":3},"LMFA07010362","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA07010362",null,282.255880328,"(Z)-11-Hexadecenyl acetate","InChI=1S/C18H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h6-7H,3-5,8-17H2,1-2H3","BTKXLQSCEOHKTF-UHFFFAOYSA-N","InChI=1S/C18H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h6-7H,3-5,8-17H2,1-2H3/b7-6-","BTKXLQSCEOHKTF-SREVYHEPSA-N",0,1,0,5364711,"http://pubchem.ncbi.nlm.nih.gov/compound/5364711","lipidmaps","(Z)-11-Hexadecenyl acetate///34010-21-4///11Z-Hexadecenyl acetate///(Z)-Hexadec-11-en-1-yl acetate///(Z)-11-HEXADECEN-1-YL ACETATE///11-Hexadecen-1-ol, acetate, (Z)-///Z-11-Hexadecen-1-yl acetate///BTKXLQSCEOHKTF-SREVYHEPSA-N///(11Z)-hexadec-11-en-1-yl acetate///(Z)-11-Hexadecen-1-ol acetate///11-Hexadecen-1-ol, 1-acetate, (11Z)-///EPA Pesticide Chemical Code 129101///AC1NSK5X///Z-11-hexadecenyl acetate///UNII-2TVB86A4XQ///2TVB86A4XQ///SCHEMBL434978///(Z)-Hexadec-11-enyl acetate///Z-11-HDA///(11Z)-11-Hexadecenyl acetate///[(Z)-hexadec-11-enyl] acetate///Acetic acid (11Z)-11-hexadecenyl///EINECS 251-791-6///11-Hexadecen-1-ol acetate, (Z)-///4044AB///LMFA07010362///ZINC33840850///AKOS015837796///CIS-11-HEXADECEN-1-OL ACETATE///CIS-11-HEXADECEN-1-YL ACETATE///11-Hexadecen-1-ol, acetate, (11Z)-///AJ-86393///AK114374///KB-05749///LP001794///SC-21692///AI3-33609///FT-0639147///I14-14603",null,5338,"ND","GenotypeAN2",474687.27042,200417.213153,2.36849551469,0.0497161029775,"305.1286@4.85",0.167227471158,4.85]
[323,3.603691,2133817,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.955043792724609, 1832.421142578125), (53.611282348632812, 2247.443603515625), (59.955856323242188, 1948.57080078125), (60.922554016113281, 2093.1279296875), (74.278038024902344, 2112.07275390625), (91.054718017578125, 11465.5322265625), (114.50303649902344, 2198.57568359375), (117.95137786865234, 2654.4873046875), (119.04943084716797, 56052.37109375), (126.5213623046875, 2461.954833984375), (131.04971313476562, 2491.43701171875), (137.0599365234375, 3636.26416015625), (144.08096313476562, 3233.23681640625), (147.04414367675781, 1225618.75), (148.04759216308594, 51614.15234375), (154.29902648925781, 2505.330810546875), (160.07574462890625, 110275.1015625), (164.93601989746094, 2430.60693359375), (177.10252380371094, 34376.6953125), (181.04962158203125, 13316.5302734375), (203.08126831054688, 5556.4326171875), (208.06056213378906, 3052.01953125), (226.80743408203125, 2393.676513671875), (251.87748718261719, 2690.261474609375), (279.86932373046875, 4287.24072265625), (280.866943359375, 4524.90478515625), (306.11257934570312, 19486.134765625), (306.14642333984375, 4117.5419921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SLJZVZKQYSKYNV-MSOLQXFVSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000986922209356,"SLJZVZKQYSKYNV-MSOLQXFVSA-N",114193,"CHEBI:42665","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42665","A triazole that is benzonitrile substituted by a (1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl group at position 4.","C18H15FN4O",{"$nulls":3},"InChI=1S/C18H15FN4O/c19-16-7-3-13(4-8-16)9-17(24)18(23-12-21-11-22-23)15-5-1-14(10-20)2-6-15/h1-8,11-12,17-18,24H,9H2/t17-,18+/m1/s1","SLJZVZKQYSKYNV-MSOLQXFVSA-N",{"$nulls":6},322.12298932,"CHEBI:42665","InChI=1S/C18H15FN4O/c19-16-7-3-13(4-8-16)9-17(24)18(23-12-21-11-22-23)15-5-1-14(10-20)2-6-15/h1-8,11-12,17-18,24H,9H2","SLJZVZKQYSKYNV-UHFFFAOYSA-N","InChI=1S/C18H15FN4O/c19-16-7-3-13(4-8-16)9-17(24)18(23-12-21-11-22-23)15-5-1-14(10-20)2-6-15/h1-8,11-12,17-18,24H,9H2/t17-,18+/m1/s1","SLJZVZKQYSKYNV-MSOLQXFVSA-N",0,1,0,5494421,"http://pubchem.ncbi.nlm.nih.gov/compound/5494421","chebi","CHEBI:42665///4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propyl]benzonitrile///4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile///FNZ///2c1p///Epitope ID:164029///AC1NUV39///ZINC3604395///UNII-40028KHQ6B component SLJZVZKQYSKYNV-MSOLQXFVSA-N///4-[(1S,2R)-1-(1H-1,2,4-Triazole-1-yl)-2-hydroxy-3-(4-fluorophenyl)propyl]benzonitrile",null,114193,"CHEBI:42665","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42665","A triazole that is benzonitrile substituted by a (1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl group at position 4.","C18H15FN4O",{"$nulls":3},"InChI=1S/C18H15FN4O/c19-16-7-3-13(4-8-16)9-17(24)18(23-12-21-11-22-23)15-5-1-14(10-20)2-6-15/h1-8,11-12,17-18,24H,9H2/t17-,18+/m1/s1","SLJZVZKQYSKYNV-MSOLQXFVSA-N",{"$nulls":6},322.12298932,"CHEBI:42665","InChI=1S/C18H15FN4O/c19-16-7-3-13(4-8-16)9-17(24)18(23-12-21-11-22-23)15-5-1-14(10-20)2-6-15/h1-8,11-12,17-18,24H,9H2","SLJZVZKQYSKYNV-UHFFFAOYSA-N","InChI=1S/C18H15FN4O/c19-16-7-3-13(4-8-16)9-17(24)18(23-12-21-11-22-23)15-5-1-14(10-20)2-6-15/h1-8,11-12,17-18,24H,9H2/t17-,18+/m1/s1","SLJZVZKQYSKYNV-MSOLQXFVSA-N",0,1,0,5494421,"http://pubchem.ncbi.nlm.nih.gov/compound/5494421","chebi","CHEBI:42665///4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propyl]benzonitrile///4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile///FNZ///2c1p///Epitope ID:164029///AC1NUV39///ZINC3604395///UNII-40028KHQ6B component SLJZVZKQYSKYNV-MSOLQXFVSA-N///4-[(1S,2R)-1-(1H-1,2,4-Triazole-1-yl)-2-hydroxy-3-(4-fluorophenyl)propyl]benzonitrile",null,12290,"ND","GenotypeAN2",20982.7368175,6923.66614113,3.03058183191,0.0190989117626,"323.1396@5.30",0.0874621518318,5.3]
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(237.09126281738281, 6443.626953125), (245.06050109863281, 6131.11376953125), (245.09532165527344, 3924.83447265625), (246.06742858886719, 4624.63720703125), (247.07566833496094, 85530.359375), (248.08296203613281, 163011.703125), (249.05351257324219, 7076.4296875), (249.08876037597656, 22964.859375), (258.06756591796875, 32222.984375), (259.07546997070312, 158707.921875), (260.082763671875, 141489.796875), (261.08822631835938, 22902.392578125), (262.0625, 24363.046875), (262.09768676757812, 6599.10986328125), (263.07058715820312, 18931.01171875), (263.1063232421875, 54898.37890625), (264.07827758789062, 7815.61328125), (264.10983276367188, 6382.291015625), (265.08624267578125, 31592.11328125), (268.19537353515625, 3532.271240234375), (275.07095336914062, 29229.458984375), (276.07827758789062, 80542.9296875), (277.08486938476562, 50032.296875), (279.10031127929688, 4704.82470703125), (291.1015625, 377617.625), (292.10586547851562, 51281.78125), (293.08035278320312, 16620.021484375), (305.2952880859375, 6849.82275390625), (307.09442138671875, 3670.422607421875), (307.26336669921875, 15644.853515625), (308.10537719726562, 6606.21875), (323.09133911132812, 74559.9375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OBGPEBYHGIUFBN-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.068645598512,"OBGPEBYHGIUFBN-UHFFFAOYSA-N",85551,"CHEBI:66614","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66614","A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone with an additonal hydroxy group at position 4' and a prenyl group at position 3'. Isolated from seeds of Psoralea corylifolia, it exhibits inhibitory activity against DNA polymerase and platelet aggregation.","C20H18O4",{"$nulls":3},"InChI=1S/C20H18O4/c1-12(2)3-4-14-9-13(5-8-18(14)22)17-11-24-19-10-15(21)6-7-16(19)20(17)23/h3,5-11,21-22H,4H2,1-2H3","OBGPEBYHGIUFBN-UHFFFAOYSA-N",{"$nulls":3},"LMPK12050027","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12050027",null,322.120509056,"Neobavaisoflavone","InChI=1S/C20H18O4/c1-12(2)3-4-14-9-13(5-8-18(14)22)17-11-24-19-10-15(21)6-7-16(19)20(17)23/h3,5-11,21-22H,4H2,1-2H3","OBGPEBYHGIUFBN-UHFFFAOYSA-N","InChI=1S/C20H18O4/c1-12(2)3-4-14-9-13(5-8-18(14)22)17-11-24-19-10-15(21)6-7-16(19)20(17)23/h3,5-11,21-22H,4H2,1-2H3","OBGPEBYHGIUFBN-UHFFFAOYSA-N",0,1,0,5320053,"http://pubchem.ncbi.nlm.nih.gov/compound/5320053","chebi///lipidmaps","Neobavaisoflavone///3'-Prenyldaidzein///41060-15-5///CHEBI:66614///eobavaisoflavoe///AC1NSYZV///CHEMBL512693///CTK8G1783///HY-N0720///ZINC2570135///LMPK12050027///ZINC02570135///CS-3755///MCULE-7736809487///4CN-1263///HE004701///HE341991///NP-012286///FT-0689387///7,4'-dihydroxy-3'-(3-methyl-buten-2-yl)isoflavone///7,4'-dihydroxy-3'-(gamma,gamma-dimethylallyl)isoflavone///7-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one///4H-1-Benzopyran-4-one,7-hydroxy-3-[4- hydroxy-3-(3-methyl-2-butenyl)phenyl]-///7-hydroxy-3-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-4H-1-benzopyran-4-one///7-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-4H-chromen-4-one",null,85551,"CHEBI:66614","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66614","A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone with an additonal hydroxy group at position 4' and a prenyl group at position 3'. Isolated from seeds of Psoralea corylifolia, it exhibits inhibitory activity against DNA polymerase and platelet aggregation.","C20H18O4",{"$nulls":3},"InChI=1S/C20H18O4/c1-12(2)3-4-14-9-13(5-8-18(14)22)17-11-24-19-10-15(21)6-7-16(19)20(17)23/h3,5-11,21-22H,4H2,1-2H3","OBGPEBYHGIUFBN-UHFFFAOYSA-N",{"$nulls":3},"LMPK12050027","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12050027",null,322.120509056,"Neobavaisoflavone","InChI=1S/C20H18O4/c1-12(2)3-4-14-9-13(5-8-18(14)22)17-11-24-19-10-15(21)6-7-16(19)20(17)23/h3,5-11,21-22H,4H2,1-2H3","OBGPEBYHGIUFBN-UHFFFAOYSA-N","InChI=1S/C20H18O4/c1-12(2)3-4-14-9-13(5-8-18(14)22)17-11-24-19-10-15(21)6-7-16(19)20(17)23/h3,5-11,21-22H,4H2,1-2H3","OBGPEBYHGIUFBN-UHFFFAOYSA-N",0,1,0,5320053,"http://pubchem.ncbi.nlm.nih.gov/compound/5320053","chebi///lipidmaps","Neobavaisoflavone///3'-Prenyldaidzein///41060-15-5///CHEBI:66614///eobavaisoflavoe///AC1NSYZV///CHEMBL512693///CTK8G1783///HY-N0720///ZINC2570135///LMPK12050027///ZINC02570135///CS-3755///MCULE-7736809487///4CN-1263///HE004701///HE341991///NP-012286///FT-0689387///7,4'-dihydroxy-3'-(3-methyl-buten-2-yl)isoflavone///7,4'-dihydroxy-3'-(gamma,gamma-dimethylallyl)isoflavone///7-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one///4H-1-Benzopyran-4-one,7-hydroxy-3-[4- hydroxy-3-(3-methyl-2-butenyl)phenyl]-///7-hydroxy-3-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-4H-1-benzopyran-4-one///7-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-4H-chromen-4-one",null,12290,"ND","GenotypeAN2",20982.7368175,6923.66614113,3.03058183191,0.0190989117626,"323.1396@5.30",0.0874621518318,5.3]
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23406.146484375), (93.070411682128906, 9535.5166015625), (94.041824340820312, 5305.33740234375), (95.085861206054688, 26644.49609375), (103.05458068847656, 28834.693359375), (105.07029724121094, 71600.0390625), (109.06484222412109, 6050.46435546875), (109.07630157470703, 28685.251953125), (113.00251770019531, 3918.115234375), (115.05443572998047, 34991.65625), (118.04174041748047, 9178.1298828125), (119.08616638183594, 4396.07568359375), (122.03638458251953, 18123.021484375), (123.20268249511719, 4507.54248046875), (125.64963531494141, 3861.139404296875), (128.06222534179688, 7152.92919921875), (129.66717529296875, 4357.6552734375), (131.04902648925781, 9989.4306640625), (133.06478881835938, 45722.9140625), (137.04983520507812, 6802.2421875), (137.05982971191406, 137056.40625), (138.06399536132812, 4355.89697265625), (139.05384826660156, 5538.8544921875), (146.03645324707031, 56983.59375), (147.04397583007812, 8675.3857421875), (150.37080383300781, 4889.77197265625), (161.059814453125, 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5608.93115234375), (250.64988708496094, 4466.080078125), (258.06790161132812, 50366.40625), (259.07534790039062, 268002.90625), (260.08267211914062, 206978.828125), (261.05615234375, 4263.15771484375), (261.08718872070312, 28319.01171875), (262.0623779296875, 19110.978515625), (262.09808349609375, 7440.08544921875), (263.06884765625, 5855.150390625), (263.10675048828125, 88844.75), (264.07888793945312, 14249.2421875), (264.10922241210938, 6561.4521484375), (265.08575439453125, 30541.86328125), (273.05538940429688, 4917.10791015625), (273.08966064453125, 8264.8271484375), (275.0701904296875, 46423.49609375), (276.07809448242188, 117672.515625), (277.08523559570312, 71529.5859375), (279.10153198242188, 6922.9462890625), (291.10162353515625, 557111.4375), (292.105712890625, 82043.15625), (293.0823974609375, 30341.791015625), (293.11074829101562, 4883.46630859375), (295.09811401367188, 7869.68505859375), (295.13046264648438, 14211.2744140625), (303.84994506835938, 5079.21337890625), (305.29534912109375, 8264.6640625), (307.26373291015625, 48632.70703125), (308.10324096679688, 20650.216796875), (323.09140014648438, 55960.2734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JRURYQJSLYLRLN-BJMVGYQFSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0157617331133,"JRURYQJSLYLRLN-BJMVGYQFSA-N",57179,"CHEBI:4798","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:4798","A monocarboxylic acid amide that is N,N-diethylprop-2-enamide in which the hydrogen at position 2 is substituted by a cyano group and the hydrogen at the 3E position is substituted by a 3,4-dihydroxy-5-nitrophenyl group.","C14H15N3O5","HMDB12226","http://www.hmdb.ca/metabolites/HMDB12226",null,"InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+","JRURYQJSLYLRLN-BJMVGYQFSA-N",null,"C07943","http://www.genome.jp/dbget-bin/www_bget?C07943",{"$nulls":3},305.10117058,"ENTACAPONE","InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3","JRURYQJSLYLRLN-UHFFFAOYSA-N","InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+","JRURYQJSLYLRLN-BJMVGYQFSA-N",0,1,0,5281081,"http://pubchem.ncbi.nlm.nih.gov/compound/5281081","chebi///wikidata///gnps///hmdb","ENTACAPONE///Comtan///Comtess///130929-57-6///Entacaponum///Entacapona///OR-611///Entacaponum [INN-Latin]///Entacapona [INN-Spanish]///Entacapone [USAN:INN]///C14H15N3O5///CHEMBL953///OR 611///UNII-4975G9NM6T///Comtan (TN)///CHEBI:4798///2-Cyano-N,N-diethyl-3-(3,4-dihydroxy-5-nitrophenyl)propenamide///116314-67-1///(E)-alpha-Cyano-N,N-diethyl-3,4-dihydroxy-5-nitrocinnamamide///AC1NQY02///NCGC00164555-01///BIDD:GT0026///Entacapone (JAN/USAN/INN)///COM-998///HMS2089O16///(2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide///(E)-2-cyano-3-(3,4-dihydroxy-5-nitro-phenyl)-N,N-diethyl-prop-2-enamide///AC-393///DB00494///KB475572///LS-123327///LS-172316///N,N-diethyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl) acrylamide///(E)-2-Cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-2-propenamide///(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide///(2E)-2-Cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-2-propenamide///2-Propenamide, 2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-, (2E)-///C07943///D00781///DSSTox_CID_26439///DSSTox_RID_81615///DSSTox_GSID_46439///CAS-130929-57-6///Orion brand of entacapone///Anxopone///Comtade///Comtanreg///Entacom///Auro-entacapone///Teva-entacapone///Apo-entacapone///Mylan-entacapone///2-Propenamide, 2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-///Sandoz Entacapone///(E)-Entacapone///CID5281081///C071192///SCHEMBL34504///SCHEMBL34505///GTPL6647///SCHEMBL13596593///HMDB12226///JRURYQJSLYLRLN-BJMVGYQFSA-N///4975G9NM6T///Entacapone [USAN:USP:INN:BAN]///Tox21_112184///BDBM50108879///DAP000608///ZINC35342787///AKOS015965009///Tox21_112184_1///AN-5935///BCP9000645///CCG-213064///CS-1266///CS-O-30903///NCGC00164555-02///NCGC00164555-03///BC219329///DR001248///HY-14280///KB-69546///OR136308///OR206343///FT-0631134///FT-0667864///J90011///K-4072///AB01275450-01///A806167///BRD-K83636919-001-01-4///(E)-N,N-diethyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)acrylamide///(E)-N, N-diethyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)acrylamide///(E)-2-cyano-N,N-diethyl-3-[3-nitro-4,5-bis(oxidanyl)phenyl]prop-2-enamide///2-cyano-3-(5-dihydroxyamino-3,4-dioxo-1-cyclohexa-1,5-dienyl)-N,N-diethyl-prop-2-enamide///2-Propenamide,2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-,(2E)-",null,57179,"CHEBI:4798","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:4798","A monocarboxylic acid amide that is N,N-diethylprop-2-enamide in which the hydrogen at position 2 is substituted by a cyano group and the hydrogen at the 3E position is substituted by a 3,4-dihydroxy-5-nitrophenyl group.","C14H15N3O5","HMDB12226","http://www.hmdb.ca/metabolites/HMDB12226",null,"InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+","JRURYQJSLYLRLN-BJMVGYQFSA-N",null,"C07943","http://www.genome.jp/dbget-bin/www_bget?C07943",{"$nulls":3},305.10117058,"ENTACAPONE","InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3","JRURYQJSLYLRLN-UHFFFAOYSA-N","InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+","JRURYQJSLYLRLN-BJMVGYQFSA-N",0,1,0,5281081,"http://pubchem.ncbi.nlm.nih.gov/compound/5281081","chebi///wikidata///gnps///hmdb","ENTACAPONE///Comtan///Comtess///130929-57-6///Entacaponum///Entacapona///OR-611///Entacaponum [INN-Latin]///Entacapona [INN-Spanish]///Entacapone [USAN:INN]///C14H15N3O5///CHEMBL953///OR 611///UNII-4975G9NM6T///Comtan (TN)///CHEBI:4798///2-Cyano-N,N-diethyl-3-(3,4-dihydroxy-5-nitrophenyl)propenamide///116314-67-1///(E)-alpha-Cyano-N,N-diethyl-3,4-dihydroxy-5-nitrocinnamamide///AC1NQY02///NCGC00164555-01///BIDD:GT0026///Entacapone (JAN/USAN/INN)///COM-998///HMS2089O16///(2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide///(E)-2-cyano-3-(3,4-dihydroxy-5-nitro-phenyl)-N,N-diethyl-prop-2-enamide///AC-393///DB00494///KB475572///LS-123327///LS-172316///N,N-diethyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl) acrylamide///(E)-2-Cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-2-propenamide///(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide///(2E)-2-Cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-2-propenamide///2-Propenamide, 2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-, (2E)-///C07943///D00781///DSSTox_CID_26439///DSSTox_RID_81615///DSSTox_GSID_46439///CAS-130929-57-6///Orion brand of 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description","C20H18O4",{"$nulls":3},"InChI=1S/C20H18O4/c21-19(22)15-6-4-2-1-3-5-11-17-12-7-8-13-18(17)14-9-10-16-20(23)24/h1-16H,(H,21,22)(H,23,24)/b3-1+,4-2+,11-5+,14-9+,15-6+,16-10+","KHEQKZOGJQXJFQ-JQIYXNCASA-N",{"$nulls":6},322.120509056,"Untitled","InChI=1S/C20H18O4/c21-19(22)15-6-4-2-1-3-5-11-17-12-7-8-13-18(17)14-9-10-16-20(23)24/h1-16H,(H,21,22)(H,23,24)","KHEQKZOGJQXJFQ-UHFFFAOYSA-N","InChI=1S/C20H18O4/c21-19(22)15-6-4-2-1-3-5-11-17-12-7-8-13-18(17)14-9-10-16-20(23)24/h1-16H,(H,21,22)(H,23,24)/b3-1+,4-2+,11-5+,14-9+,15-6+,16-10+","KHEQKZOGJQXJFQ-JQIYXNCASA-N",0,0,0,{"$nulls":5},189449,null,null,"No description","C20H18O4",{"$nulls":3},"InChI=1S/C20H18O4/c21-19(22)15-6-4-2-1-3-5-11-17-12-7-8-13-18(17)14-9-10-16-20(23)24/h1-16H,(H,21,22)(H,23,24)/b3-1+,4-2+,11-5+,14-9+,15-6+,16-10+","KHEQKZOGJQXJFQ-JQIYXNCASA-N",{"$nulls":6},322.120509056,"Untitled","InChI=1S/C20H18O4/c21-19(22)15-6-4-2-1-3-5-11-17-12-7-8-13-18(17)14-9-10-16-20(23)24/h1-16H,(H,21,22)(H,23,24)","KHEQKZOGJQXJFQ-UHFFFAOYSA-N","InChI=1S/C20H18O4/c21-19(22)15-6-4-2-1-3-5-11-17-12-7-8-13-18(17)14-9-10-16-20(23)24/h1-16H,(H,21,22)(H,23,24)/b3-1+,4-2+,11-5+,14-9+,15-6+,16-10+","KHEQKZOGJQXJFQ-JQIYXNCASA-N",0,0,0,{"$nulls":5},12290,"ND","GenotypeAN2",20982.7368175,6923.66614113,3.03058183191,0.0190989117626,"323.1396@5.30",0.0874621518318,5.3]
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2-propanol.","C17H20N2O3",{"$nulls":3},"InChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20)","VHLKTXFWDRXILV-UHFFFAOYSA-N",null,"C18589","http://www.genome.jp/dbget-bin/www_bget?C18589",{"$nulls":3},300.1473925,"Bifenazate","InChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20)","VHLKTXFWDRXILV-UHFFFAOYSA-N","InChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20)","VHLKTXFWDRXILV-UHFFFAOYSA-N",0,1,0,176879,"http://pubchem.ncbi.nlm.nih.gov/compound/176879","chebi///wikidata","Bifenazate///149877-41-8///Floramite///Bifenazate [ISO]///Isopropyl 2-(4-methoxy-[1,1'-biphenyl]-3-yl)hydrazinecarboxylate///UNII-24Z9QW0505///CHEBI:38660///HSDB 7002///EPA Pesticide Chemical Code 000586///isopropyl 2-(4-methoxybiphenyl-3-yl)hydrazinecarboxylate///D2341///D 2341///propan-2-yl 2-(4-methoxy[1,1'-biphenyl]-3-yl)hydrazinecarboxylate///2-(4-methoxy(1,1'-biphenyl)-3-yl)hydrazinecarboxylic acid 1-methylethyl ester///Hydrazinecarboxylic acid, 2-(4-methoxy(1,1'-biphenyl)-3-yl)-, 1-methylethyl ester///AC1L42EQ///DSSTox_CID_12525///DSSTox_RID_78968///DSSTox_GSID_32525///SCHEMBL26414///CCRIS 9247///CHEMBL1872845///VHLKTXFWDRXILV-UHFFFAOYSA-N///ZINC2511856///Tox21_300871///7479AA///AKOS015900766///24Z9QW0505///RL01911///NCGC00163782-01///NCGC00163782-02///NCGC00163782-03///NCGC00254775-01///AJ-36601///AK119627///LS-76676///OR065638///OR223658///KB-254461///CAS-149877-41-8///C18589///propan-2-yl N-(2-methoxy-5-phenylanilino)carbamate///I14-16337///propan-2-yl N-[(2-methoxy-5-phenylphenyl)amino]carbamate///HYDRAZINECARBOXYLIC ACID  2-(4-METHOXY[1 1'-BIPHENYL]-3-YL)-  1-METHYLETHYL ESTER",null,127701,"CHEBI:38660","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38660","A carboxylic ester obtained by formal condensation of 2-(4-methoxy[1,1'-biphenyl]-3-yl)hydrazinecarboxylic acid with 2-propanol.","C17H20N2O3",{"$nulls":3},"InChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20)","VHLKTXFWDRXILV-UHFFFAOYSA-N",null,"C18589","http://www.genome.jp/dbget-bin/www_bget?C18589",{"$nulls":3},300.1473925,"Bifenazate","InChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20)","VHLKTXFWDRXILV-UHFFFAOYSA-N","InChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20)","VHLKTXFWDRXILV-UHFFFAOYSA-N",0,1,0,176879,"http://pubchem.ncbi.nlm.nih.gov/compound/176879","chebi///wikidata","Bifenazate///149877-41-8///Floramite///Bifenazate [ISO]///Isopropyl 2-(4-methoxy-[1,1'-biphenyl]-3-yl)hydrazinecarboxylate///UNII-24Z9QW0505///CHEBI:38660///HSDB 7002///EPA Pesticide Chemical Code 000586///isopropyl 2-(4-methoxybiphenyl-3-yl)hydrazinecarboxylate///D2341///D 2341///propan-2-yl 2-(4-methoxy[1,1'-biphenyl]-3-yl)hydrazinecarboxylate///2-(4-methoxy(1,1'-biphenyl)-3-yl)hydrazinecarboxylic acid 1-methylethyl ester///Hydrazinecarboxylic acid, 2-(4-methoxy(1,1'-biphenyl)-3-yl)-, 1-methylethyl ester///AC1L42EQ///DSSTox_CID_12525///DSSTox_RID_78968///DSSTox_GSID_32525///SCHEMBL26414///CCRIS 9247///CHEMBL1872845///VHLKTXFWDRXILV-UHFFFAOYSA-N///ZINC2511856///Tox21_300871///7479AA///AKOS015900766///24Z9QW0505///RL01911///NCGC00163782-01///NCGC00163782-02///NCGC00163782-03///NCGC00254775-01///AJ-36601///AK119627///LS-76676///OR065638///OR223658///KB-254461///CAS-149877-41-8///C18589///propan-2-yl N-(2-methoxy-5-phenylanilino)carbamate///I14-16337///propan-2-yl N-[(2-methoxy-5-phenylphenyl)amino]carbamate///HYDRAZINECARBOXYLIC ACID  2-(4-METHOXY[1 1'-BIPHENYL]-3-YL)-  1-METHYLETHYL ESTER",null,12290,"ND","GenotypeAN2",20982.7368175,6923.66614113,3.03058183191,0.0190989117626,"323.1396@5.30",0.0874621518318,5.3]
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sulfoxide","InChI=1S/C17H20N2OS/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)21(20)17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3","KSHDHDWHIWBNHA-UHFFFAOYSA-N","InChI=1S/C17H20N2OS/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)21(20)17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3","KSHDHDWHIWBNHA-UHFFFAOYSA-N",0,1,0,547559,"http://pubchem.ncbi.nlm.nih.gov/compound/547559","hmdb","Promazine sulfoxide///Propazine sulfoxide///Promazine, S-oxide///Promazine 5-sulfoxide///AC1LC49K///CHEMBL3544857///Phenothiazine, 10-[3-(dimethylamino)propyl]-, 5-oxide///CTK8G9907///SKF 5418A///KSHDHDWHIWBNHA-UHFFFAOYSA-N///ZINC32209980///PL026998///N,N-dimethyl-3-(5-oxophenothiazin-10-yl)propan-1-amine///10H-Phenothiazine-10-propanamine, N,N-dimethyl-, 5-oxide///10-[3-(dimethylamino)propyl]-10H-5$l;{4},10-phenothiazin-5-one///10-[3-(DIMETHYLAMINO)PROPYL]-10H-5??-PHENOTHIAZIN-5-ONE///N,N-Dimethyl-3-(5-oxido-10H-phenothiazin-10-yl)-1-propanamine 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beta-D-glucopyranoside///18607-79-9///CHEBI:16603///CA008430///PL007411///C04831///4-HYDROXY-7-METHOXY-2-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-3-ONE",null,137050,"CHEBI:16603","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16603","A cyclic hydroxamic acid that is  DIMBOA attached to a beta-D-glucopyranosyl residue at position 2 via a glycosidic 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acid, 1-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]methyl]-1,2-ethanediyl ester, [R-(all-Z)]-///CHEBI:84848///LMGP02010112///(2R)-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(6Z,9Z)-octadeca-6,9-dienoyloxy]propyl (6Z,9Z)-octadeca-6,9-dienoate",null,119736,"CHEBI:84848","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84848","A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituent both at positions 1 and 2 is specified as (6Z,9Z)-octadecadienoyl 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acid, 1-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]methyl]-1,2-ethanediyl ester, [R-(all-Z)]-///CHEBI:84848///LMGP02010112///(2R)-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(6Z,9Z)-octadeca-6,9-dienoyloxy]propyl (6Z,9Z)-octadeca-6,9-dienoate",null,4616,"ND","GenotypeAN2",-555025.065722,203762.613515,-2.72388077552,0.0295991584755,"757.5562@9.44",0.117426005649,9.44]
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groups.","C5H8O2","HMDB31648","http://www.hmdb.ca/metabolites/HMDB31648",null,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3","YRKCREAYFQTBPV-UHFFFAOYSA-N",null,"C15499","http://www.genome.jp/dbget-bin/www_bget?C15499","LMFA12000075","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA12000075","CPD-8879",100.052429496,"2,4-Pentanedione","InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3","YRKCREAYFQTBPV-UHFFFAOYSA-N","InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3","YRKCREAYFQTBPV-UHFFFAOYSA-N",0,1,0,31261,"http://pubchem.ncbi.nlm.nih.gov/compound/31261","lipidmaps///wikidata///metacyc///chebi///hmdb","2,4-Pentanedione///Acetylacetone///Pentane-2,4-dione///123-54-6///ACAC///Diacetylmethane///Acetoacetone///2,4-Pentadione///2,4-Dioxopentane///Pentan-2,4-dione///Acetone, acetyl-///Pentanedione-2,4///Acetyl 2-propanone///Hacac///2-Propanone, acetyl-///ACETYL ACETONE///2,4-Pentandione///NSC 5575///CCRIS 3466///CHEBI:14750///HSDB 2064///acetylacetone (2,4-pentanedione)///YRKCREAYFQTBPV-UHFFFAOYSA-N///EINECS 204-634-0///UN2310///BRN 0741937///ST059915///AI3-02266///81235-32-7///2,4 pentanedione///2.4-pentanedione///pentane2,4-dione///2,4-Diketopentane///2,4-pentane dione///2,4-pentane-dione///CH3COCH2COCH3///DSSTox_CID_1979///ACMC-209ap5///1-methylbutane-1,3-dione///AC1L1L9G///SCHEMBL1608///DSSTox_RID_76439///NCIOpen2_000702///DSSTox_GSID_21979///Benzil-related compound, 44///KSC174Q2L///10916_ALDRICH///UNII-46R950BP4J///CH3-CO-CH2-CO-CH3///AC1Q1K48",null,149893,"CHEBI:14750","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:14750","A beta-diketone that is pentane in which the hydrogens at positions 2 and 4 are replaced by oxo groups.","C5H8O2","HMDB31648","http://www.hmdb.ca/metabolites/HMDB31648",null,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3","YRKCREAYFQTBPV-UHFFFAOYSA-N",null,"C15499","http://www.genome.jp/dbget-bin/www_bget?C15499","LMFA12000075","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA12000075","CPD-8879",100.052429496,"2,4-Pentanedione","InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3","YRKCREAYFQTBPV-UHFFFAOYSA-N","InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3","YRKCREAYFQTBPV-UHFFFAOYSA-N",0,1,0,31261,"http://pubchem.ncbi.nlm.nih.gov/compound/31261","lipidmaps///wikidata///metacyc///chebi///hmdb","2,4-Pentanedione///Acetylacetone///Pentane-2,4-dione///123-54-6///ACAC///Diacetylmethane///Acetoacetone///2,4-Pentadione///2,4-Dioxopentane///Pentan-2,4-dione///Acetone, acetyl-///Pentanedione-2,4///Acetyl 2-propanone///Hacac///2-Propanone, acetyl-///ACETYL ACETONE///2,4-Pentandione///NSC 5575///CCRIS 3466///CHEBI:14750///HSDB 2064///acetylacetone (2,4-pentanedione)///YRKCREAYFQTBPV-UHFFFAOYSA-N///EINECS 204-634-0///UN2310///BRN 0741937///ST059915///AI3-02266///81235-32-7///2,4 pentanedione///2.4-pentanedione///pentane2,4-dione///2,4-Diketopentane///2,4-pentane dione///2,4-pentane-dione///CH3COCH2COCH3///DSSTox_CID_1979///ACMC-209ap5///1-methylbutane-1,3-dione///AC1L1L9G///SCHEMBL1608///DSSTox_RID_76439///NCIOpen2_000702///DSSTox_GSID_21979///Benzil-related compound, 44///KSC174Q2L///10916_ALDRICH///UNII-46R950BP4J///CH3-CO-CH2-CO-CH3///AC1Q1K48",null,584,"ND","GenotypeAN2",-620260.92875,201353.731128,-3.08045411066,0.0178040206177,"123.0489@10.42",0.0832557011155,10.42]
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U162///Metakrylan metylu [Polish]///Acrylic acid, 2-methyl-, methyl ester///Methyl-methacrylat [German]///Metil metacrilato [Italian]///Methyl .alpha.-methylacrylate///monocite\" Methacrylate monomer///CCRIS 1364///HSDB 195///Methylester kyseliny methakrylove///Methacrylate de methyle [French]///VVQNEPGJFQJSBK-UHFFFAOYSA-N///UNII-196OC77688///EINECS 201-297-1///Methacrylsaeuremethyl ester [German]",null,131114,"CHEBI:34840","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34840","An enoate ester having methacrylic acid as the carboxylic acid component and methanol as the alcohol component.","C5H8O2","HMDB32385","http://www.hmdb.ca/metabolites/HMDB32385",null,"InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3","VVQNEPGJFQJSBK-UHFFFAOYSA-N",null,"C14527","http://www.genome.jp/dbget-bin/www_bget?C14527",{"$nulls":3},100.052429496,"METHYL METHACRYLATE","InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3","VVQNEPGJFQJSBK-UHFFFAOYSA-N","InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3","VVQNEPGJFQJSBK-UHFFFAOYSA-N",0,1,0,6658,"http://pubchem.ncbi.nlm.nih.gov/compound/6658","chebi///hmdb","METHYL METHACRYLATE///Methylmethacrylate///80-62-6///Methyl methylacrylate///Methacrylic acid methyl ester///Pegalan///Methyl 2-methylpropenoate///methyl 2-methylprop-2-enoate///Methyl-methacrylat///Diakon///Methacrylate de methyle///Methyl 2-methylacrylate///Methyl 2-methyl-2-propenoate///2-(Methoxycarbonyl)-1-propene///Methacrylsaeuremethyl ester///Acryester M///Metakrylan metylu///Methylmethacrylaat///Metil metacrilato///2-Propenoic acid, 2-methyl-, methyl ester///2-Methyl-2-propenoic acid methyl ester///Polymethyl methacrylate///Paladon///Rcra waste number U162///NCI-C50680///Methyl alpha-methylacrylate///Methyl methacrylate monomer///2-Methylacrylic acid, methyl ester///TEB 3K///Methacrylic acid, methyl ester///CHEBI:34840///2-methylacrylic acid methyl ester///2-Methyl-acrylic acid methyl ester///NSC 4769///Methylmethacrylaat [Dutch]///RCRA waste no. U162///Metakrylan metylu [Polish]///Acrylic acid, 2-methyl-, methyl ester///Methyl-methacrylat [German]///Metil metacrilato [Italian]///Methyl .alpha.-methylacrylate///monocite\" Methacrylate monomer///CCRIS 1364///HSDB 195///Methylester kyseliny methakrylove///Methacrylate de methyle [French]///VVQNEPGJFQJSBK-UHFFFAOYSA-N///UNII-196OC77688///EINECS 201-297-1///Methacrylsaeuremethyl ester [German]",null,9966,"ND","GenotypeAN2",152126.048253,63593.5813571,2.39216041944,0.0480161080849,"123.1171@7.81",0.162899401092,7.81]
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(106.00419616699219, 1981.5960693359375), (118.75330352783203, 1687.30419921875), (122.01950073242188, 38477.66015625), (122.06037139892578, 10173.4775390625), (122.09620666503906, 1690.86865234375), (123.01406097412109, 10889.11328125), (123.02257537841797, 2782.23095703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HETCEOQFVDFGSY-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":6.57043276392e-06,"d":"6.57E-06"},"HETCEOQFVDFGSY-UHFFFAOYSA-N",40699,{"$nulls":3},"C5H8O2","HMDB32351","http://www.hmdb.ca/metabolites/HMDB32351",null,"InChI=1S/C5H8O2/c1-4(2)7-5(3)6/h1H2,2-3H3","HETCEOQFVDFGSY-UHFFFAOYSA-N",{"$nulls":6},100.052429496,"Isopropenyl acetate","InChI=1S/C5H8O2/c1-4(2)7-5(3)6/h1H2,2-3H3","HETCEOQFVDFGSY-UHFFFAOYSA-N","InChI=1S/C5H8O2/c1-4(2)7-5(3)6/h1H2,2-3H3","HETCEOQFVDFGSY-UHFFFAOYSA-N",0,1,0,7916,"http://pubchem.ncbi.nlm.nih.gov/compound/7916","hmdb","Isopropenyl acetate///108-22-5///2-Acetoxypropene///1-Methylvinyl acetate///2-Acetoxypropylene///Methylvinyl acetate///prop-1-en-2-yl acetate///Propen-2-yl acetate///1-PROPEN-2-OL, ACETATE///1-Acetoxy-1-methylethylene///1-Propen-2-yl acetate///Acetic acid isopropenyl ester///1-Propen-2-ol, 2-acetate///NSC 2197///Acetic acid, isopropenyl ester///CCRIS 6537///HSDB 5383///HETCEOQFVDFGSY-UHFFFAOYSA-N///EINECS 203-562-7///SBB056824///UN2403///BRN 1280347///Isopropenylester kyseliny octove [Czech]///AI3-17634///DSSTox_CID_11492///DSSTox_RID_78880///DSSTox_GSID_31492///WLN: 1VOY1 & U1///CAS-108-22-5///Acetic acid isopropenyl///AC1L1PUI///ACETONE-ENOL ACETATE///ACMC-1C2X6///UNII-4AR9LAS337///SCHEMBL24573///KSC178K6H///10914_ALDRICH///W415201_ALDRICH///117781_ALDRICH///4AR9LAS337///Isopropenylester kyseliny octove///CHEMBL1385681///10914_FLUKA///CTK0H8563///NSC2197///NSC8262///Acetic acid 1-methylethenyl ester///ZINC154688///NSC-2197///NSC-8262///ACETIC ACID,ISOPROPENYL ESTER///Tox21_201748///Tox21_303350///ANW-15908///ZINC00154688///AKOS000121059///LS-2080///MCULE-9345377025///RP18688///TRA0097063///UN 2403///NCGC00091671-01///NCGC00091671-02///NCGC00257444-01///NCGC00259297-01///AN-22504///CJ-01360///KB-52804///OR034313///OR199653///ZB005854///DB-059717///TC-064091///A0035///ST50982765///Y1322///121290-EP2269992A1///121290-EP2298755A1///4-02-00-00179 (Beilstein Handbook Reference)///Isopropenyl acetate [UN2403] [Flammable liquid]///3B4-1101///Isopropenyl acetate [UN2403]  [Flammable liquid]///I14-13849///InChI=1/C5H8O2/c1-4(2)7-5(3)6/h1H2,2-3H",null,40699,{"$nulls":3},"C5H8O2","HMDB32351","http://www.hmdb.ca/metabolites/HMDB32351",null,"InChI=1S/C5H8O2/c1-4(2)7-5(3)6/h1H2,2-3H3","HETCEOQFVDFGSY-UHFFFAOYSA-N",{"$nulls":6},100.052429496,"Isopropenyl acetate","InChI=1S/C5H8O2/c1-4(2)7-5(3)6/h1H2,2-3H3","HETCEOQFVDFGSY-UHFFFAOYSA-N","InChI=1S/C5H8O2/c1-4(2)7-5(3)6/h1H2,2-3H3","HETCEOQFVDFGSY-UHFFFAOYSA-N",0,1,0,7916,"http://pubchem.ncbi.nlm.nih.gov/compound/7916","hmdb","Isopropenyl acetate///108-22-5///2-Acetoxypropene///1-Methylvinyl acetate///2-Acetoxypropylene///Methylvinyl acetate///prop-1-en-2-yl acetate///Propen-2-yl acetate///1-PROPEN-2-OL, ACETATE///1-Acetoxy-1-methylethylene///1-Propen-2-yl acetate///Acetic acid isopropenyl ester///1-Propen-2-ol, 2-acetate///NSC 2197///Acetic acid, isopropenyl ester///CCRIS 6537///HSDB 5383///HETCEOQFVDFGSY-UHFFFAOYSA-N///EINECS 203-562-7///SBB056824///UN2403///BRN 1280347///Isopropenylester kyseliny octove [Czech]///AI3-17634///DSSTox_CID_11492///DSSTox_RID_78880///DSSTox_GSID_31492///WLN: 1VOY1 & U1///CAS-108-22-5///Acetic acid isopropenyl///AC1L1PUI///ACETONE-ENOL ACETATE///ACMC-1C2X6///UNII-4AR9LAS337///SCHEMBL24573///KSC178K6H///10914_ALDRICH///W415201_ALDRICH///117781_ALDRICH///4AR9LAS337///Isopropenylester kyseliny octove///CHEMBL1385681///10914_FLUKA///CTK0H8563///NSC2197///NSC8262///Acetic acid 1-methylethenyl ester///ZINC154688///NSC-2197///NSC-8262///ACETIC ACID,ISOPROPENYL ESTER///Tox21_201748///Tox21_303350///ANW-15908///ZINC00154688///AKOS000121059///LS-2080///MCULE-9345377025///RP18688///TRA0097063///UN 2403///NCGC00091671-01///NCGC00091671-02///NCGC00257444-01///NCGC00259297-01///AN-22504///CJ-01360///KB-52804///OR034313///OR199653///ZB005854///DB-059717///TC-064091///A0035///ST50982765///Y1322///121290-EP2269992A1///121290-EP2298755A1///4-02-00-00179 (Beilstein Handbook Reference)///Isopropenyl acetate [UN2403] [Flammable liquid]///3B4-1101///Isopropenyl acetate [UN2403]  [Flammable liquid]///I14-13849///InChI=1/C5H8O2/c1-4(2)7-5(3)6/h1H2,2-3H",null,584,"ND","GenotypeAN2",-620260.92875,201353.731128,-3.08045411066,0.0178040206177,"123.0489@10.42",0.0832557011155,10.42]
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(119.08566284179688, 13857.1220703125), (121.10171508789062, 32044.61328125), (123.11692047119141, 18426.53515625), (131.08576965332031, 11522.021484375), (133.10150146484375, 18738.578125), (135.11715698242188, 29705.15625), (137.09681701660156, 2429.8720703125), (137.1324462890625, 5893.7646484375), (145.10124206542969, 12990.2373046875), (147.1170654296875, 16019.8916015625), (149.13270568847656, 17981.703125), (151.11126708984375, 3712.226318359375), (152.634765625, 2366.608154296875), (153.20932006835938, 2232.62744140625), (159.11659240722656, 10401.6357421875), (161.13259887695312, 16121.462890625), (163.14805603027344, 9398.5078125), (173.13265991210938, 11445.11328125), (175.14848327636719, 4080.589599609375), (177.16462707519531, 3267.52197265625), (187.14837646484375, 9248.283203125), (188.72950744628906, 2522.612548828125), (243.21134948730469, 19508.6796875), (261.2218017578125, 25881.275390625), (317.24874877929688, 10744.0048828125), (319.29852294921875, 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group.","C19H36O3",{"$nulls":3},"InChI=1S/C19H36O3/c1-18(20)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19(21)22/h15,17-18,20H,2-14,16H2,1H3,(H,21,22)/b17-15+/t18-/m1/s1","NXNXUNDCVRGYCT-WBWKYDSYSA-N",{"$nulls":6},312.266445012,"CHEBI:79006","InChI=1S/C19H36O3/c1-18(20)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19(21)22/h15,17-18,20H,2-14,16H2,1H3,(H,21,22)","NXNXUNDCVRGYCT-UHFFFAOYSA-N","InChI=1S/C19H36O3/c1-18(20)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19(21)22/h15,17-18,20H,2-14,16H2,1H3,(H,21,22)/b17-15+/t18-/m1/s1","NXNXUNDCVRGYCT-WBWKYDSYSA-N",0,1,0,86289723,"http://pubchem.ncbi.nlm.nih.gov/compound/86289723","chebi","CHEBI:79006///(2E,18R)-18-hydroxynonadec-2-enoic acid",null,84637,"CHEBI:79006","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79006","An (omega1)-hydroxy fatty acid that is nonadecanoic acid which has been dehydrogenated to introduce a double bond with E configuration between positions 2 and 3 and in which the pro-R hydrogen at position 17 has been replaced by a hydroxy group.","C19H36O3",{"$nulls":3},"InChI=1S/C19H36O3/c1-18(20)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19(21)22/h15,17-18,20H,2-14,16H2,1H3,(H,21,22)/b17-15+/t18-/m1/s1","NXNXUNDCVRGYCT-WBWKYDSYSA-N",{"$nulls":6},312.266445012,"CHEBI:79006","InChI=1S/C19H36O3/c1-18(20)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19(21)22/h15,17-18,20H,2-14,16H2,1H3,(H,21,22)","NXNXUNDCVRGYCT-UHFFFAOYSA-N","InChI=1S/C19H36O3/c1-18(20)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19(21)22/h15,17-18,20H,2-14,16H2,1H3,(H,21,22)/b17-15+/t18-/m1/s1","NXNXUNDCVRGYCT-WBWKYDSYSA-N",0,1,0,86289723,"http://pubchem.ncbi.nlm.nih.gov/compound/86289723","chebi","CHEBI:79006///(2E,18R)-18-hydroxynonadec-2-enoic acid",null,6989,"ND","GenotypeAN2",493566.91675,154513.961526,3.19431921799,0.0151852006839,"335.2579@8.70",0.0748732479097,8.7]
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[377,6.9164955,2193083.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.034202575683594, 1818.7591552734375), (60.640792846679688, 2179.20458984375), (67.054908752441406, 4163.7216796875), (69.070640563964844, 12673.7001953125), (69.876274108886719, 1934.714111328125), (81.07061767578125, 5181.1689453125), (83.086257934570312, 2542.742431640625), (93.070579528808594, 3160.685791015625), (117.07060241699219, 2640.23828125), (125.53496551513672, 2197.777587890625), (138.30854797363281, 2210.223388671875), (197.16455078125, 2693.2880859375), (239.69580078125, 2197.535888671875), (246.81658935546875, 2564.858154296875), (249.146728515625, 31350.791015625), (343.22463989257812, 225668.03125), (344.22720336914062, 26878.927734375), (345.2056884765625, 4575.48486328125), (359.2198486328125, 3371.49462890625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PXGPLTODNUVGFL-HMALSPAFSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.36679845394E-3,"PXGPLTODNUVGFL-HMALSPAFSA-N",97603,{"$nulls":3},"C20H34O5","HMDB02115","http://www.hmdb.ca/metabolites/HMDB02115",null,"InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18+,19+/m0/s1","PXGPLTODNUVGFL-HMALSPAFSA-N",{"$nulls":3},"LMFA03110006","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA03110006",null,354.240624188,"8-iso-PGF2beta","InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)","PXGPLTODNUVGFL-UHFFFAOYSA-N","InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18+,19+/m0/s1","PXGPLTODNUVGFL-HMALSPAFSA-N",0,1,0,5283216,"http://pubchem.ncbi.nlm.nih.gov/compound/5283216","lipidmaps///hmdb","8-iso-PGF2beta///9R,11R,15S-trihydroxy-5Z,13E-prostadienoic acid-cyclo[8S,12R]///8-Iso prostaglandin F2beta///8-iso-PGF2b///8-isoprostaglandin PGF2b///AC1NR1S5///8-isoprostaglandin PGF2beta///8-ISO-PGF2?///HMDB02115///HMS3648B10///177020-26-7///1518AH///LMFA03110006///ZINC12495508///LP000931///9R,11R,15S-trihydroxy-5Z,13E-prostadienoate///(Z)-7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid",null,97603,{"$nulls":3},"C20H34O5","HMDB02115","http://www.hmdb.ca/metabolites/HMDB02115",null,"InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18+,19+/m0/s1","PXGPLTODNUVGFL-HMALSPAFSA-N",{"$nulls":3},"LMFA03110006","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA03110006",null,354.240624188,"8-iso-PGF2beta","InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)","PXGPLTODNUVGFL-UHFFFAOYSA-N","InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18+,19+/m0/s1","PXGPLTODNUVGFL-HMALSPAFSA-N",0,1,0,5283216,"http://pubchem.ncbi.nlm.nih.gov/compound/5283216","lipidmaps///hmdb","8-iso-PGF2beta///9R,11R,15S-trihydroxy-5Z,13E-prostadienoic acid-cyclo[8S,12R]///8-Iso prostaglandin F2beta///8-iso-PGF2b///8-isoprostaglandin PGF2b///AC1NR1S5///8-isoprostaglandin PGF2beta///8-ISO-PGF2?///HMDB02115///HMS3648B10///177020-26-7///1518AH///LMFA03110006///ZINC12495508///LP000931///9R,11R,15S-trihydroxy-5Z,13E-prostadienoate///(Z)-7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid",null,9478,"ND","GenotypeAN2",1580134.26834,486511.915207,3.24788400644,0.0140984681601,"377.2308@7.56",0.0713280982363,7.56]
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The major species at pH 7.3.","C6H11NO4",{"$nulls":3},"InChI=1S/C6H11NO4/c1-3(7)6(10)11-4(2)5(8)9/h3-4H,7H2,1-2H3,(H,8,9)/t3-,4+/m0/s1","QLYOONKPELZQGZ-IUYQGCFVSA-N",{"$nulls":6},161.068807832,"ZINC39072963","InChI=1S/C6H11NO4/c1-3(7)6(10)11-4(2)5(8)9/h3-4H,7H2,1-2H3,(H,8,9)","QLYOONKPELZQGZ-UHFFFAOYSA-N","InChI=1S/C6H11NO4/c1-3(7)6(10)11-4(2)5(8)9/h3-4H,7H2,1-2H3,(H,8,9)/t3-,4+/m0/s1","QLYOONKPELZQGZ-IUYQGCFVSA-N",0,1,0,93499130,"http://pubchem.ncbi.nlm.nih.gov/compound/93499130","chebi","ZINC39072963",null,101194,"CHEBI:61166","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61166","A zwitterion obtained by transfer of a proton from the carboxylic acid group to the amino group of D-alanyl-(R)-lactic acid. The major species at pH 7.3.","C6H11NO4",{"$nulls":3},"InChI=1S/C6H11NO4/c1-3(7)6(10)11-4(2)5(8)9/h3-4H,7H2,1-2H3,(H,8,9)/t3-,4+/m0/s1","QLYOONKPELZQGZ-IUYQGCFVSA-N",{"$nulls":6},161.068807832,"ZINC39072963","InChI=1S/C6H11NO4/c1-3(7)6(10)11-4(2)5(8)9/h3-4H,7H2,1-2H3,(H,8,9)","QLYOONKPELZQGZ-UHFFFAOYSA-N","InChI=1S/C6H11NO4/c1-3(7)6(10)11-4(2)5(8)9/h3-4H,7H2,1-2H3,(H,8,9)/t3-,4+/m0/s1","QLYOONKPELZQGZ-IUYQGCFVSA-N",0,1,0,93499130,"http://pubchem.ncbi.nlm.nih.gov/compound/93499130","chebi","ZINC39072963",null,3058,"ND","GenotypeAN2",-2396485.5326,978827.196722,-2.44832340236,0.0442158423834,"184.0607@2.84",0.153512695376,2.84]
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the connecting carbon atoms replaced by nitrogen. The parent of the class of subphthalocyanines.","C24H14N6",{"$nulls":3},"InChI=1S/C24H14N6/c1-2-8-14-13(7-1)19-25-20(14)29-22-17-11-5-6-12-18(17)24(27-22)30-23-16-10-4-3-9-15(16)21(26-23)28-19/h1-12H,(H2,25,26,27,28,29,30)","PMJMHCXAGMRGBZ-UHFFFAOYSA-N",{"$nulls":6},386.127994448,"(2Z,10Z,20Z)-2,11,20,28,29,30-hexaazaheptacyclo[19.6.1.1(3,10).1(12,19).0(4,9).0(13,18).0(22,27)]triaconta-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene","InChI=1S/C24H14N6/c1-2-8-14-13(7-1)19-25-20(14)29-22-17-11-5-6-12-18(17)24(27-22)30-23-16-10-4-3-9-15(16)21(26-23)28-19/h1-12H,(H2,25,26,27,28,29,30)","PMJMHCXAGMRGBZ-UHFFFAOYSA-N","InChI=1S/C24H14N6/c1-2-8-14-13(7-1)19-25-20(14)29-22-17-11-5-6-12-18(17)24(27-22)30-23-16-10-4-3-9-15(16)21(26-23)28-19/h1-12H,(H2,25,26,27,28,29,30)","PMJMHCXAGMRGBZ-UHFFFAOYSA-N",0,1,0,25137883,"http://pubchem.ncbi.nlm.nih.gov/compound/25137883","chebi","(2Z,10Z,20Z)-2,11,20,28,29,30-hexaazaheptacyclo[19.6.1.1(3,10).1(12,19).0(4,9).0(13,18).0(22,27)]triaconta-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene///SCHEMBL88076///CHEBI:51587///7,12:14,19-Diimino-21,5-nitrilo-5H-tribenzo[c,h,m][1,6,11]triazacyclopentadecine",null,94788,"CHEBI:51587","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51587","A cyclic tripyrrole derivative that consists of three isoindole-type units, with the connecting carbon atoms replaced by nitrogen. The parent of the class of subphthalocyanines.","C24H14N6",{"$nulls":3},"InChI=1S/C24H14N6/c1-2-8-14-13(7-1)19-25-20(14)29-22-17-11-5-6-12-18(17)24(27-22)30-23-16-10-4-3-9-15(16)21(26-23)28-19/h1-12H,(H2,25,26,27,28,29,30)","PMJMHCXAGMRGBZ-UHFFFAOYSA-N",{"$nulls":6},386.127994448,"(2Z,10Z,20Z)-2,11,20,28,29,30-hexaazaheptacyclo[19.6.1.1(3,10).1(12,19).0(4,9).0(13,18).0(22,27)]triaconta-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene","InChI=1S/C24H14N6/c1-2-8-14-13(7-1)19-25-20(14)29-22-17-11-5-6-12-18(17)24(27-22)30-23-16-10-4-3-9-15(16)21(26-23)28-19/h1-12H,(H2,25,26,27,28,29,30)","PMJMHCXAGMRGBZ-UHFFFAOYSA-N","InChI=1S/C24H14N6/c1-2-8-14-13(7-1)19-25-20(14)29-22-17-11-5-6-12-18(17)24(27-22)30-23-16-10-4-3-9-15(16)21(26-23)28-19/h1-12H,(H2,25,26,27,28,29,30)","PMJMHCXAGMRGBZ-UHFFFAOYSA-N",0,1,0,25137883,"http://pubchem.ncbi.nlm.nih.gov/compound/25137883","chebi","(2Z,10Z,20Z)-2,11,20,28,29,30-hexaazaheptacyclo[19.6.1.1(3,10).1(12,19).0(4,9).0(13,18).0(22,27)]triaconta-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene///SCHEMBL88076///CHEBI:51587///7,12:14,19-Diimino-21,5-nitrilo-5H-tribenzo[c,h,m][1,6,11]triazacyclopentadecine",null,11282,"ND","GenotypeAN2",-405088.720518,154624.163802,-2.61982804341,0.0344177989171,"387.1357@5.03",0.129727645501,5.03]
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[391,2.3645278,3097975.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(57.07086181640625, 24421.359375), (70.071029663085938, 2549.605224609375), (71.083198547363281, 3176.017333984375), (71.086418151855469, 48859.70703125), (72.081695556640625, 2209.17919921875), (85.029136657714844, 20984.033203125), (86.866065979003906, 2108.03369140625), (97.028785705566406, 4556.224609375), (99.21026611328125, 2407.336669921875), (113.13308715820312, 3896.79345703125), (127.03900146484375, 3589.177001953125), (143.19992065429688, 2391.36083984375), (145.04997253417969, 3062.39990234375), (149.02354431152344, 271067.1875), (150.02676391601562, 4880.8681640625), (154.04940795898438, 13334.53125), (164.0345458984375, 21136.8125), (166.05006408691406, 82622.921875), (167.03395080566406, 61037.84765625), (179.0211181640625, 19621.650390625), (182.04618835449219, 3090.2490234375), (185.13780212402344, 2356.284423828125), (194.04505920410156, 657956.75), (195.0487060546875, 31799.30078125), (212.05558776855469, 563494.8125), (213.05873107910156, 29357.619140625), (224.64788818359375, 2489.534912109375), (228.05018615722656, 3844.66259765625), (229.05496215820312, 3143.20068359375), (279.159423828125, 3959.69873046875), (286.6849365234375, 2578.928466796875), (346.5377197265625, 2677.989013671875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AVEFAUDTSHGJQO-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0065422811801,"AVEFAUDTSHGJQO-UHFFFAOYSA-N",5979,"CHEBI:90900///CHEBI:90899","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90900///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90899","A monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of violaceinic acid. Conjugate base of violaceinic acid. Major structure at pH 7.3.","C21H15N3O4",{"$nulls":3},"InChI=1S/C21H15N3O4/c25-10-5-6-15-12(7-10)14(9-22-15)17-8-13(19(23-17)21(27)28)18-11-3-1-2-4-16(11)24-20(18)26/h1-9,22-26H,(H,27,28)","AVEFAUDTSHGJQO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14324",373.10625596,"violaceinic acid ///violaceinate","InChI=1S/C21H15N3O4/c25-10-5-6-15-12(7-10)14(9-22-15)17-8-13(19(23-17)21(27)28)18-11-3-1-2-4-16(11)24-20(18)26/h1-9,22-26H,(H,27,28)","AVEFAUDTSHGJQO-UHFFFAOYSA-N","InChI=1S/C21H15N3O4/c25-10-5-6-15-12(7-10)14(9-22-15)17-8-13(19(23-17)21(27)28)18-11-3-1-2-4-16(11)24-20(18)26/h1-9,22-26H,(H,27,28)","AVEFAUDTSHGJQO-UHFFFAOYSA-N",0,1,0,90658117,"http://pubchem.ncbi.nlm.nih.gov/compound/90658117","chebi///metacyc","violaceinate///violaceinic acid///violaceinate",null,5979,"CHEBI:90900///CHEBI:90899","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90900///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90899","A monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of violaceinic acid. Conjugate base of violaceinic acid. Major structure at pH 7.3.","C21H15N3O4",{"$nulls":3},"InChI=1S/C21H15N3O4/c25-10-5-6-15-12(7-10)14(9-22-15)17-8-13(19(23-17)21(27)28)18-11-3-1-2-4-16(11)24-20(18)26/h1-9,22-26H,(H,27,28)","AVEFAUDTSHGJQO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14324",373.10625596,"violaceinic acid ///violaceinate","InChI=1S/C21H15N3O4/c25-10-5-6-15-12(7-10)14(9-22-15)17-8-13(19(23-17)21(27)28)18-11-3-1-2-4-16(11)24-20(18)26/h1-9,22-26H,(H,27,28)","AVEFAUDTSHGJQO-UHFFFAOYSA-N","InChI=1S/C21H15N3O4/c25-10-5-6-15-12(7-10)14(9-22-15)17-8-13(19(23-17)21(27)28)18-11-3-1-2-4-16(11)24-20(18)26/h1-9,22-26H,(H,27,28)","AVEFAUDTSHGJQO-UHFFFAOYSA-N",0,1,0,90658117,"http://pubchem.ncbi.nlm.nih.gov/compound/90658117","chebi///metacyc","violaceinate///violaceinic acid///violaceinate",null,2047,"ND","GenotypeAN2",-2299754.85992,501986.364327,-4.58130942064,0.00253980787053,"391.1354@2.86",0.0216918816307,2.86]
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methanesulfonate///Tocris-0471///Tocris-0495///Tocris-0496///AC1O7GSI///67198-19-0///Lopac0_000472///Lopac0_001266///BSPBio_001511///KBioGR_000231///KBioSS_000231///CHEMBL58033///SCHEMBL10804846///KBio2_000231///KBio2_002799///KBio2_005367///KBio3_000461///KBio3_000462///2-(3,4-Dichloro-phenyl)-N-methyl-N-(2-pyrrolidin-1-yl-cyclohexyl)-acetamide///Bio1_000413///Bio1_000902///Bio1_001391///Bio2_000231///Bio2_000711///HMS1361L13///HMS1791L13///HMS1989L13///HMS3402L13///ZINC591998///BDBM50000780///CCG-204564///IDI1_033981///NCGC00024605-01///NCGC00024605-02///NCGC00024605-03///NCGC00024605-04///NCGC00024605-05///NCGC00024605-06///NCGC00024605-07///NCGC00024605-08///NCGC00024605-09///NCGC00024605-10///NCGC00024605-11///NCGC00024605-12///(-)-U-50488H///BRD-K53532120-001-02-4///N-Methyl-N-[ -2-pyrrolizinocyclohexyl]-2- acetamide///2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide///2-(3,4-dichlorophenyl)-N-methyl-N-[(2S)-2-(pyrrolidin-1-yl)cyclohexyl]acetamide",null,129906,"CHEBI:107647","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:107647",null,"C19H26Cl2N2O",{"$nulls":3},"InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m0/s1","VQLPLYSROCPWFF-ROUUACIJSA-N",{"$nulls":6},368.142218812,"(-)-U-50488","InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3","VQLPLYSROCPWFF-UHFFFAOYSA-N","InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m0/s1","VQLPLYSROCPWFF-ROUUACIJSA-N",0,1,0,6604724,"http://pubchem.ncbi.nlm.nih.gov/compound/6604724","gnps///chebi","(-)-U-50488///(+/-) trans-U-50488 methanesulfonate///Tocris-0471///Tocris-0495///Tocris-0496///AC1O7GSI///67198-19-0///Lopac0_000472///Lopac0_001266///BSPBio_001511///KBioGR_000231///KBioSS_000231///CHEMBL58033///SCHEMBL10804846///KBio2_000231///KBio2_002799///KBio2_005367///KBio3_000461///KBio3_000462///2-(3,4-Dichloro-phenyl)-N-methyl-N-(2-pyrrolidin-1-yl-cyclohexyl)-acetamide///Bio1_000413///Bio1_000902///Bio1_001391///Bio2_000231///Bio2_000711///HMS1361L13///HMS1791L13///HMS1989L13///HMS3402L13///ZINC591998///BDBM50000780///CCG-204564///IDI1_033981///NCGC00024605-01///NCGC00024605-02///NCGC00024605-03///NCGC00024605-04///NCGC00024605-05///NCGC00024605-06///NCGC00024605-07///NCGC00024605-08///NCGC00024605-09///NCGC00024605-10///NCGC00024605-11///NCGC00024605-12///(-)-U-50488H///BRD-K53532120-001-02-4///N-Methyl-N-[ -2-pyrrolizinocyclohexyl]-2- acetamide///2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide///2-(3,4-dichlorophenyl)-N-methyl-N-[(2S)-2-(pyrrolidin-1-yl)cyclohexyl]acetamide",null,2047,"ND","GenotypeAN2",-2299754.85992,501986.364327,-4.58130942064,0.00253980787053,"391.1354@2.86",0.0216918816307,2.86]
[391,2.3645278,3097975.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(57.07086181640625, 24421.359375), (70.071029663085938, 2549.605224609375), (71.083198547363281, 3176.017333984375), (71.086418151855469, 48859.70703125), (72.081695556640625, 2209.17919921875), (85.029136657714844, 20984.033203125), (86.866065979003906, 2108.03369140625), (97.028785705566406, 4556.224609375), (99.21026611328125, 2407.336669921875), (113.13308715820312, 3896.79345703125), (127.03900146484375, 3589.177001953125), (143.19992065429688, 2391.36083984375), (145.04997253417969, 3062.39990234375), (149.02354431152344, 271067.1875), (150.02676391601562, 4880.8681640625), (154.04940795898438, 13334.53125), (164.0345458984375, 21136.8125), (166.05006408691406, 82622.921875), (167.03395080566406, 61037.84765625), (179.0211181640625, 19621.650390625), (182.04618835449219, 3090.2490234375), (185.13780212402344, 2356.284423828125), (194.04505920410156, 657956.75), (195.0487060546875, 31799.30078125), (212.05558776855469, 563494.8125), (213.05873107910156, 29357.619140625), (224.64788818359375, 2489.534912109375), (228.05018615722656, 3844.66259765625), (229.05496215820312, 3143.20068359375), (279.159423828125, 3959.69873046875), (286.6849365234375, 2578.928466796875), (346.5377197265625, 2677.989013671875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GSJIGYLGKSBYBC-ALOPSCKCSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00433657626999,"GSJIGYLGKSBYBC-ALOPSCKCSA-N",37693,"CHEBI:91745","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:91745",null,"C19H26Cl2N2O",{"$nulls":3},"InChI=1S/C19H26Cl2N2O/c1-19(2,3)4-5-23-10-16-15(17(16)11-23)9-22-18(24)12-6-13(20)8-14(21)7-12/h6-8,15-17H,4-5,9-11H2,1-3H3,(H,22,24)/t15?,16-,17+","GSJIGYLGKSBYBC-ALOPSCKCSA-N",{"$nulls":6},368.142218812,"ML218","InChI=1S/C19H26Cl2N2O/c1-19(2,3)4-5-23-10-16-15(17(16)11-23)9-22-18(24)12-6-13(20)8-14(21)7-12/h6-8,15-17H,4-5,9-11H2,1-3H3,(H,22,24)","GSJIGYLGKSBYBC-UHFFFAOYSA-N","InChI=1S/C19H26Cl2N2O/c1-19(2,3)4-5-23-10-16-15(17(16)11-23)9-22-18(24)12-6-13(20)8-14(21)7-12/h6-8,15-17H,4-5,9-11H2,1-3H3,(H,22,24)/t15?,16-,17+","GSJIGYLGKSBYBC-ALOPSCKCSA-N",0,1,0,45115620,"http://pubchem.ncbi.nlm.nih.gov/compound/45115620","chebi","ML218///VU0413807-1///3,5-dichloro-N-[[(1R,5S)-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide///MLS003431854///GTPL7720///CHEMBL1731994///CHEMBL1732375///BDBM78515///cid_45115620///ML 218///ML-218///ZINC66157612///ZINC101772548///SMR002112449///VU0413807-2///VU0424199-1///3,5-bis(chloranyl)-N-[[(1R,5S)-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide",null,37693,"CHEBI:91745","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:91745",null,"C19H26Cl2N2O",{"$nulls":3},"InChI=1S/C19H26Cl2N2O/c1-19(2,3)4-5-23-10-16-15(17(16)11-23)9-22-18(24)12-6-13(20)8-14(21)7-12/h6-8,15-17H,4-5,9-11H2,1-3H3,(H,22,24)/t15?,16-,17+","GSJIGYLGKSBYBC-ALOPSCKCSA-N",{"$nulls":6},368.142218812,"ML218","InChI=1S/C19H26Cl2N2O/c1-19(2,3)4-5-23-10-16-15(17(16)11-23)9-22-18(24)12-6-13(20)8-14(21)7-12/h6-8,15-17H,4-5,9-11H2,1-3H3,(H,22,24)","GSJIGYLGKSBYBC-UHFFFAOYSA-N","InChI=1S/C19H26Cl2N2O/c1-19(2,3)4-5-23-10-16-15(17(16)11-23)9-22-18(24)12-6-13(20)8-14(21)7-12/h6-8,15-17H,4-5,9-11H2,1-3H3,(H,22,24)/t15?,16-,17+","GSJIGYLGKSBYBC-ALOPSCKCSA-N",0,1,0,45115620,"http://pubchem.ncbi.nlm.nih.gov/compound/45115620","chebi","ML218///VU0413807-1///3,5-dichloro-N-[[(1R,5S)-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide///MLS003431854///GTPL7720///CHEMBL1731994///CHEMBL1732375///BDBM78515///cid_45115620///ML 218///ML-218///ZINC66157612///ZINC101772548///SMR002112449///VU0413807-2///VU0424199-1///3,5-bis(chloranyl)-N-[[(1R,5S)-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide",null,2047,"ND","GenotypeAN2",-2299754.85992,501986.364327,-4.58130942064,0.00253980787053,"391.1354@2.86",0.0216918816307,2.86]
[391,2.3645278,3097975.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(57.07086181640625, 24421.359375), (70.071029663085938, 2549.605224609375), (71.083198547363281, 3176.017333984375), (71.086418151855469, 48859.70703125), (72.081695556640625, 2209.17919921875), (85.029136657714844, 20984.033203125), (86.866065979003906, 2108.03369140625), (97.028785705566406, 4556.224609375), (99.21026611328125, 2407.336669921875), (113.13308715820312, 3896.79345703125), (127.03900146484375, 3589.177001953125), (143.19992065429688, 2391.36083984375), (145.04997253417969, 3062.39990234375), (149.02354431152344, 271067.1875), (150.02676391601562, 4880.8681640625), (154.04940795898438, 13334.53125), (164.0345458984375, 21136.8125), (166.05006408691406, 82622.921875), (167.03395080566406, 61037.84765625), (179.0211181640625, 19621.650390625), (182.04618835449219, 3090.2490234375), (185.13780212402344, 2356.284423828125), (194.04505920410156, 657956.75), (195.0487060546875, 31799.30078125), (212.05558776855469, 563494.8125), (213.05873107910156, 29357.619140625), (224.64788818359375, 2489.534912109375), (228.05018615722656, 3844.66259765625), (229.05496215820312, 3143.20068359375), (279.159423828125, 3959.69873046875), (286.6849365234375, 2578.928466796875), (346.5377197265625, 2677.989013671875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VQLPLYSROCPWFF-QZTJIDSGSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000503922812089,"VQLPLYSROCPWFF-QZTJIDSGSA-N",129855,"CHEBI:73358","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73358","A monocarboxylic acid amide obtained by formal condensation between the carboxy group of 3,4-dichlorophenylacetic acid and the secondary amino group of (1R,2R)-N-methyl-2-(pyrrolidin-1-yl)cyclohexanamine","C19H26Cl2N2O",{"$nulls":3},"InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1","VQLPLYSROCPWFF-QZTJIDSGSA-N",null,"C11796","http://www.genome.jp/dbget-bin/www_bget?C11796",{"$nulls":3},368.142218812,"U-50488","InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3","VQLPLYSROCPWFF-UHFFFAOYSA-N","InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1","VQLPLYSROCPWFF-QZTJIDSGSA-N",0,1,0,3036289,"http://pubchem.ncbi.nlm.nih.gov/compound/3036289","chebi///wikidata///gnps","U-50488///U50488///U 50488///U50,488///U-50488H///U50488H///U 50,488///U-50,488///CHEMBL441765///CHEBI:73358///trans-3,4-Dichloro-N-methyl-N-[2-(1-pyrrolidinyl)cyclohexyl]-benzeneacetamide///2-(3,4-dichlorophenyl)-N-methyl-N-[(1R,2R)-2-(pyrrolidin-1-yl)cyclohexyl]acetamide///2-(3,4-dichlorophenyl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide///Benzeneacetamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, trans-///67198-13-4///Talactoferrin Alfa///Lopac-U-110///Lopac-U-111///AC1MI0XE///83913-05-7///C11796///Lopac0_001256///SCHEMBL332193///GTPL1652///Talactoferrin alfa (USAN/INN)///ZINC643032///BDBM50000296///DCL001012///NIH 10533///CCG-205330///UM 1382///3,4-Dichloro-N-methyl-N-(2-(1-pyrrolidinyl)-cyclohexyl)-benzeneacetamide, (trans)-Isomer///NCGC00016071-01///NCGC00016071-02///NCGC00163181-01///LS-28505///D05991///A843453///(+)-U-50488///2-(3,4-dichlorophenyl)-N-methyl-N-[(1R,2R)-2-(1-pyrrolidinyl)cyclohexyl]acetamide///2-(3,4-dichlorophenyl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]ethanamide///308240-58-6///TRANS -(+/-)-3,4-DICHLORO-N-METHYL-N-(2-[1-PYRROLIDINYL]CYCLOHEXYL) BENZENEACETAMIDE",null,129855,"CHEBI:73358","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73358","A monocarboxylic acid amide obtained by formal condensation between the carboxy group of 3,4-dichlorophenylacetic acid and the secondary amino group of (1R,2R)-N-methyl-2-(pyrrolidin-1-yl)cyclohexanamine","C19H26Cl2N2O",{"$nulls":3},"InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1","VQLPLYSROCPWFF-QZTJIDSGSA-N",null,"C11796","http://www.genome.jp/dbget-bin/www_bget?C11796",{"$nulls":3},368.142218812,"U-50488","InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3","VQLPLYSROCPWFF-UHFFFAOYSA-N","InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1","VQLPLYSROCPWFF-QZTJIDSGSA-N",0,1,0,3036289,"http://pubchem.ncbi.nlm.nih.gov/compound/3036289","chebi///wikidata///gnps","U-50488///U50488///U 50488///U50,488///U-50488H///U50488H///U 50,488///U-50,488///CHEMBL441765///CHEBI:73358///trans-3,4-Dichloro-N-methyl-N-[2-(1-pyrrolidinyl)cyclohexyl]-benzeneacetamide///2-(3,4-dichlorophenyl)-N-methyl-N-[(1R,2R)-2-(pyrrolidin-1-yl)cyclohexyl]acetamide///2-(3,4-dichlorophenyl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide///Benzeneacetamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, trans-///67198-13-4///Talactoferrin Alfa///Lopac-U-110///Lopac-U-111///AC1MI0XE///83913-05-7///C11796///Lopac0_001256///SCHEMBL332193///GTPL1652///Talactoferrin alfa (USAN/INN)///ZINC643032///BDBM50000296///DCL001012///NIH 10533///CCG-205330///UM 1382///3,4-Dichloro-N-methyl-N-(2-(1-pyrrolidinyl)-cyclohexyl)-benzeneacetamide, (trans)-Isomer///NCGC00016071-01///NCGC00016071-02///NCGC00163181-01///LS-28505///D05991///A843453///(+)-U-50488///2-(3,4-dichlorophenyl)-N-methyl-N-[(1R,2R)-2-(1-pyrrolidinyl)cyclohexyl]acetamide///2-(3,4-dichlorophenyl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]ethanamide///308240-58-6///TRANS -(+/-)-3,4-DICHLORO-N-METHYL-N-(2-[1-PYRROLIDINYL]CYCLOHEXYL) BENZENEACETAMIDE",null,2047,"ND","GenotypeAN2",-2299754.85992,501986.364327,-4.58130942064,0.00253980787053,"391.1354@2.86",0.0216918816307,2.86]
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(6aR,6bS)-rel-(+)-///3,10-Diamino-14-methyl-2,5,6,6b,7,8-hexahydro-6aH-2,4,5,8,9,11,13,14a-octaazabenzo[f]naphtho[2,1-a]azulene-1,12-dione///7,18-DIAMINO-12-METHYL-4,6,8,11,14,17,19,21-OCTAAZAPENTACYCLO[11.9.0.0(2),(1)(1).0?,(1)?.0(1)?,(2)?]DOCOSA-5(10),7,12,14,17,20-HEXAENE-9,16-DIONE",null,149744,{"$nulls":3},"C15H16N10O2",{"$nulls":3},"InChI=1S/C15H16N10O2/c1-4-7-5(2-18-10-8(20-7)12(26)23-14(16)21-10)6-3-19-11-9(25(4)6)13(27)24-15(17)22-11/h5-6H,2-3H2,1H3,(H3,16,18,21,23,26)(H4,17,19,22,24,27)","YQZKTYLJVUNTLT-UHFFFAOYSA-N",{"$nulls":5},"CPD-16456",368.145769752,"Drosopterin","InChI=1S/C15H16N10O2/c1-4-7-5(2-18-10-8(20-7)12(26)23-14(16)21-10)6-3-19-11-9(25(4)6)13(27)24-15(17)22-11/h5-6H,2-3H2,1H3,(H3,16,18,21,23,26)(H4,17,19,22,24,27)","YQZKTYLJVUNTLT-UHFFFAOYSA-N","InChI=1S/C15H16N10O2/c1-4-7-5(2-18-10-8(20-7)12(26)23-14(16)21-10)6-3-19-11-9(25(4)6)13(27)24-15(17)22-11/h5-6H,2-3H2,1H3,(H3,16,18,21,23,26)(H4,17,19,22,24,27)","YQZKTYLJVUNTLT-UHFFFAOYSA-N",0,1,0,189089,"http://pubchem.ncbi.nlm.nih.gov/compound/189089","metacyc","Drosopterin///3,10-diamino-14-methyl-5,6,6a,6b,7,9-hexahydro-4h-pyrimido[4'',5'':2',3'][1,4]diazepino[6',5':3,4]pyrrolo[1,2-f]pteridine-1,12-dione///33466-46-5///Drosopterins///AC1L4O1E///AC1Q6AD2///CTK4H0623///AR-1E8114///PL054366///(Z)-(+)-2-Amino-6-(1-(2-amino-1,4,7,8-tetrahydro-4-oxo-6-pteridinyl)-3-hydroxy-2-oxopropylidene)-5,6,7,8-tetrahydro-4(1H)-pteridinone///2H-Pyrimido[4'',5'':2',3'][1,4]diazepino[6',5':3,4]pyrrolo[1,2-f]pteridine-1,12-dione,3,10-diamino-5,6,6a,6b,7,8-hexahydro-14-methyl-, 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[6.7137635,"('nist', '1109169')",149,1388247.375,4,0.801620308531,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_0_MaizeRoot-None-ExControl_A_MeOH__102040eV_80to1200_S1_Run10_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7137635,"('nist', '1153035')",149,1388247.375,6,0.752786230614,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_0_MaizeRoot-None-ExControl_A_MeOH__102040eV_80to1200_S1_Run10_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6994384,"('nist', '1153034')",149,1674864.125,6,0.745520676884,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_0_MaizeRoot-None-ExControl_B_MeOH__205060eV_80to1200_S1_Run41_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6994384,"('nist', '1109168')",149,1674864.125,4,0.694186962072,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_0_MaizeRoot-None-ExControl_B_MeOH__205060eV_80to1200_S1_Run41_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6994384,"('nist', '1153042')",149,1674864.125,3,0.585272943866,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_0_MaizeRoot-None-ExControl_B_MeOH__205060eV_80to1200_S1_Run41_spectral_hits.csv.gz","nist",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6994384,"('nist', '1153037')",149,1674864.125,7,0.668976895068,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_0_MaizeRoot-None-ExControl_B_MeOH__205060eV_80to1200_S1_Run41_spectral_hits.csv.gz","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6994384,"('nist', '1109174')",149,1674864.125,4,0.595704974922,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_0_MaizeRoot-None-ExControl_B_MeOH__205060eV_80to1200_S1_Run41_spectral_hits.csv.gz","nist",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",20,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6994384,"('nist', '1109170')",149,1674864.125,4,0.743917719154,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_0_MaizeRoot-None-ExControl_B_MeOH__205060eV_80to1200_S1_Run41_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6994384,"('nist', '1153033')",149,1674864.125,6,0.698906014593,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_0_MaizeRoot-None-ExControl_B_MeOH__205060eV_80to1200_S1_Run41_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6994384,"('nist', '1153036')",149,1674864.125,7,0.727307028017,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_0_MaizeRoot-None-ExControl_B_MeOH__205060eV_80to1200_S1_Run41_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6994384,"('nist', '1109173')",149,1674864.125,4,0.69655570833,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_0_MaizeRoot-None-ExControl_B_MeOH__205060eV_80to1200_S1_Run41_spectral_hits.csv.gz","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6994384,"('nist', '1109172')",149,1674864.125,4,0.762893239662,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_0_MaizeRoot-None-ExControl_B_MeOH__205060eV_80to1200_S1_Run41_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6994384,"('nist', '1153032')",149,1674864.125,5,0.700596956604,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_0_MaizeRoot-None-ExControl_B_MeOH__205060eV_80to1200_S1_Run41_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6994384,"('nist', '1109171')",149,1674864.125,4,0.798171380136,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_0_MaizeRoot-None-ExControl_B_MeOH__205060eV_80to1200_S1_Run41_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6994384,"('nist', '1109169')",149,1674864.125,4,0.72226848689,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_0_MaizeRoot-None-ExControl_B_MeOH__205060eV_80to1200_S1_Run41_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6994384,"('nist', '1153035')",149,1674864.125,6,0.736737215546,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_0_MaizeRoot-None-ExControl_B_MeOH__205060eV_80to1200_S1_Run41_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6994384,"('nist', '1109175')",149,1674864.125,4,0.506872043454,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_0_MaizeRoot-None-ExControl_B_MeOH__205060eV_80to1200_S1_Run41_spectral_hits.csv.gz","nist",1109175,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",23,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6842216,"('nist', '1153034')",149,1271324.375,5,0.795717693354,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6842216,"('nist', '1109168')",149,1271324.375,4,0.767759941437,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6842216,"('nist', '1153037')",149,1271324.375,5,0.510730203919,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6842216,"('nist', '1109170')",149,1271324.375,4,0.83066662235,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6842216,"('nist', '1153033')",149,1271324.375,5,0.785295465372,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6842216,"('nist', '1153036')",149,1271324.375,5,0.695246384511,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6842216,"('nist', '1109173')",149,1271324.375,4,0.595265085883,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6842216,"('nist', '1109172')",149,1271324.375,4,0.665493779178,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6842216,"('nist', '1153032')",149,1271324.375,5,0.784670178423,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6842216,"('nist', '1109171')",149,1271324.375,4,0.809024710763,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6842216,"('nist', '1109169')",149,1271324.375,4,0.798406312044,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6842216,"('nist', '1153035')",149,1271324.375,5,0.808096273869,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7013245,"('nist', '1153034')",149,2697025.25,6,0.816838964509,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7013245,"('nist', '1109168')",149,2697025.25,4,0.740774337907,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7013245,"('nist', '1153042')",149,2697025.25,3,0.60081947579,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7013245,"('nist', '1153038')",149,2697025.25,7,0.514693457513,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1153038,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",26,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7013245,"('nist', '1153037')",149,2697025.25,7,0.700996676609,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7013245,"('nist', '1109174')",149,2697025.25,4,0.62882408387,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",20,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7013245,"('nist', '1109170')",149,2697025.25,4,0.785036695548,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7013245,"('nist', '1153033')",149,2697025.25,6,0.777253056314,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7013245,"('nist', '1153036')",149,2697025.25,7,0.809270925636,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7013245,"('nist', '1109173')",149,2697025.25,4,0.737335495309,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7013245,"('nist', '1109172')",149,2697025.25,4,0.800952618286,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7013245,"('nist', '1153032')",149,2697025.25,5,0.761342331876,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7013245,"('nist', '1109171')",149,2697025.25,4,0.81223769075,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7013245,"('nist', '1109169')",149,2697025.25,4,0.767745109763,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7013245,"('nist', '1153035')",149,2697025.25,6,0.799766796027,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7013245,"('nist', '1109175')",149,2697025.25,4,0.513252826112,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1109175,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",23,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6940006,"('nist', '1153034')",149,1668135.875,6,0.797571837794,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6940006,"('nist', '1109168')",149,1668135.875,4,0.714709727052,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6940006,"('nist', '1153042')",149,1668135.875,3,0.573772599882,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6940006,"('nist', '1153037')",149,1668135.875,6,0.661261175333,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6940006,"('nist', '1109174')",149,1668135.875,4,0.599652607153,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",20,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6940006,"('nist', '1109170')",149,1668135.875,4,0.764125541333,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6940006,"('nist', '1153033')",149,1668135.875,6,0.75263243728,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6940006,"('nist', '1153036')",149,1668135.875,6,0.829823112746,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6940006,"('nist', '1109173')",149,1668135.875,4,0.700284906045,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6940006,"('nist', '1109172')",149,1668135.875,4,0.766221570507,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6940006,"('nist', '1153032')",149,1668135.875,5,0.722070288801,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6940006,"('nist', '1109171')",149,1668135.875,4,0.817188832304,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6940006,"('nist', '1109169')",149,1668135.875,4,0.743260895111,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6940006,"('nist', '1153035')",149,1668135.875,6,0.796965046161,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6940006,"('nist', '1109175')",149,1668135.875,4,0.502795209758,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1109175,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",23,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6949164,"('nist', '1153034')",149,2537003.25,6,0.792152147246,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6949164,"('nist', '1109168')",149,2537003.25,4,0.726307900986,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6949164,"('nist', '1153042')",149,2537003.25,3,0.579387520768,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6949164,"('nist', '1153038')",149,2537003.25,7,0.501669543034,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1153038,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",26,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6949164,"('nist', '1153037')",149,2537003.25,7,0.688721974504,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6949164,"('nist', '1109174')",149,2537003.25,4,0.602177383413,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",20,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6949164,"('nist', '1109170')",149,2537003.25,4,0.775800253493,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6949164,"('nist', '1153033')",149,2537003.25,6,0.753113884058,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6949164,"('nist', '1153036')",149,2537003.25,7,0.790665998698,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6949164,"('nist', '1109173')",149,2537003.25,4,0.707427471067,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6949164,"('nist', '1109172')",149,2537003.25,4,0.772946488776,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6949164,"('nist', '1153032')",149,2537003.25,5,0.743541489886,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6949164,"('nist', '1109171')",149,2537003.25,4,0.827010369891,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6949164,"('nist', '1109169')",149,2537003.25,4,0.754823219084,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6949164,"('nist', '1153035')",149,2537003.25,6,0.798883905701,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7019236,"('nist', '1153034')",149,3346332.5,6,0.818384550153,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7019236,"('nist', '1109168')",149,3346332.5,4,0.806662764668,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7019236,"('nist', '1153037')",149,3346332.5,7,0.528637379996,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7019236,"('nist', '1109174')",149,3346332.5,4,0.510637583145,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",20,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7019236,"('nist', '1109170')",149,3346332.5,4,0.859587801808,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7019236,"('nist', '1153033')",149,3346332.5,6,0.818921592632,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7019236,"('nist', '1153036')",149,3346332.5,7,0.760831313406,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7019236,"('nist', '1109173')",149,3346332.5,4,0.622825003559,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7019236,"('nist', '1109172')",149,3346332.5,4,0.694039697397,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7019236,"('nist', '1153032')",149,3346332.5,5,0.805725730865,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7019236,"('nist', '1109171')",149,3346332.5,4,0.834898797116,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7019236,"('nist', '1109169')",149,3346332.5,4,0.837754600807,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7019236,"('nist', '1153035')",149,3346332.5,6,0.860442847303,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4600464,"('nist', '1153034')",149,1366634.625,4,0.856121632686,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4600464,"('nist', '1109168')",149,1366634.625,4,0.792365228827,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4600464,"('nist', '1153037')",149,1366634.625,4,0.50495736305,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4600464,"('nist', '1109170')",149,1366634.625,4,0.851841651916,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4600464,"('nist', '1153033')",149,1366634.625,4,0.794114520091,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4600464,"('nist', '1153036')",149,1366634.625,4,0.747909207849,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4600464,"('nist', '1109173')",149,1366634.625,4,0.622121015054,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4600464,"('nist', '1109172')",149,1366634.625,4,0.681198671424,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4600464,"('nist', '1153032')",149,1366634.625,4,0.757950768276,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4600464,"('nist', '1109171')",149,1366634.625,4,0.823840387227,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4600464,"('nist', '1109169')",149,1366634.625,4,0.823110255028,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4600464,"('nist', '1153035')",149,1366634.625,4,0.90416343883,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6957375,"('nist', '1153034')",149,1984160.625,6,0.788984393602,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6957375,"('nist', '1109168')",149,1984160.625,5,0.750390878615,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6957375,"('nist', '1153037')",149,1984160.625,6,0.546766429043,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6957375,"('nist', '1109174')",149,1984160.625,4,0.506316416859,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",20,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6957375,"('nist', '1109170')",149,1984160.625,5,0.798477463447,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6957375,"('nist', '1153033')",149,1984160.625,6,0.797962949501,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6957375,"('nist', '1153036')",149,1984160.625,6,0.745065018512,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6957375,"('nist', '1109173')",149,1984160.625,4,0.619885820245,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6957375,"('nist', '1109172')",149,1984160.625,5,0.682821450149,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6957375,"('nist', '1153032')",149,1984160.625,5,0.806293895083,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6957375,"('nist', '1109171')",149,1984160.625,5,0.826712563622,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6957375,"('nist', '1109169')",149,1984160.625,5,0.780987926375,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6957375,"('nist', '1153035')",149,1984160.625,6,0.811804184709,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.708722,"('nist', '1153034')",149,2506803.75,5,0.810879696607,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.708722,"('nist', '1109168')",149,2506803.75,4,0.806066949042,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.708722,"('nist', '1153037')",149,2506803.75,5,0.52778505417,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.708722,"('nist', '1109174')",149,2506803.75,4,0.505307697411,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",20,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.708722,"('nist', '1109170')",149,2506803.75,4,0.865810450645,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.708722,"('nist', '1153033')",149,2506803.75,5,0.822256978941,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.708722,"('nist', '1153036')",149,2506803.75,5,0.754046913536,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.708722,"('nist', '1109173')",149,2506803.75,4,0.619983279953,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.708722,"('nist', '1109172')",149,2506803.75,4,0.689791735174,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.708722,"('nist', '1153032')",149,2506803.75,5,0.798839317281,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.708722,"('nist', '1109171')",149,2506803.75,4,0.833176532562,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.708722,"('nist', '1109169')",149,2506803.75,4,0.836747907353,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.708722,"('nist', '1153035')",149,2506803.75,5,0.832377638684,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6952743,"('nist', '1153034')",149,1766155,6,0.748735495762,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6952743,"('nist', '1109168')",149,1766155,4,0.769077285742,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6952743,"('nist', '1153037')",149,1766155,6,0.520792164747,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6952743,"('nist', '1109174')",149,1766155,4,0.505269777314,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",20,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6952743,"('nist', '1109170')",149,1766155,4,0.832762484153,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6952743,"('nist', '1153033')",149,1766155,6,0.750060651669,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6952743,"('nist', '1153036')",149,1766155,6,0.745382032395,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6952743,"('nist', '1109173')",149,1766155,4,0.600665929533,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6952743,"('nist', '1109172')",149,1766155,4,0.664964714035,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6952743,"('nist', '1153032')",149,1766155,5,0.764561536909,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6952743,"('nist', '1109171')",149,1766155,4,0.819764270049,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6952743,"('nist', '1109169')",149,1766155,4,0.800040361603,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6952743,"('nist', '1153035')",149,1766155,6,0.786928642777,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7060739,"('nist', '1153034')",149,1886605.875,5,0.739320347572,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7060739,"('nist', '1109168')",149,1886605.875,4,0.737903124883,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7060739,"('nist', '1109170')",149,1886605.875,4,0.810582586777,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7060739,"('nist', '1153033')",149,1886605.875,5,0.755113278404,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7060739,"('nist', '1153036')",149,1886605.875,6,0.630930645943,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7060739,"('nist', '1109173')",149,1886605.875,4,0.552098762701,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7060739,"('nist', '1109172')",149,1886605.875,4,0.624870294645,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7060739,"('nist', '1153032')",149,1886605.875,5,0.780346631921,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7060739,"('nist', '1109171')",149,1886605.875,4,0.777703873103,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7060739,"('nist', '1109169')",149,1886605.875,4,0.770097612174,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7060739,"('nist', '1153035')",149,1886605.875,5,0.75379354371,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7223316,"('nist', '1153034')",149,2467108.5,6,0.796329771776,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7223316,"('nist', '1109168')",149,2467108.5,4,0.740440138231,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7223316,"('nist', '1153042')",149,2467108.5,3,0.569650323527,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7223316,"('nist', '1153038')",149,2467108.5,7,0.511887512514,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1153038,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",26,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7223316,"('nist', '1153037')",149,2467108.5,7,0.694921403234,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7223316,"('nist', '1109174')",149,2467108.5,4,0.61226248481,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",20,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7223316,"('nist', '1109170')",149,2467108.5,4,0.788966430473,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7223316,"('nist', '1153033')",149,2467108.5,6,0.760646016758,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7223316,"('nist', '1153036')",149,2467108.5,7,0.780435284418,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7223316,"('nist', '1109173')",149,2467108.5,4,0.717310190016,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7223316,"('nist', '1109172')",149,2467108.5,4,0.780632144278,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7223316,"('nist', '1153032')",149,2467108.5,5,0.753551638794,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7223316,"('nist', '1109171')",149,2467108.5,4,0.834176483696,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7223316,"('nist', '1109169')",149,2467108.5,4,0.769097841082,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7223316,"('nist', '1153035')",149,2467108.5,6,0.79839056833,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7223316,"('nist', '1109175')",149,2467108.5,4,0.503729064296,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1109175,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",23,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.451126,"('nist', '1153034')",149,3916116.75,6,0.766512220817,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.451126,"('nist', '1109168')",149,3916116.75,4,0.714971360775,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.451126,"('nist', '1153042')",149,3916116.75,3,0.566462467079,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.451126,"('nist', '1153037')",149,3916116.75,7,0.653745910125,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.451126,"('nist', '1109174')",149,3916116.75,4,0.585812880961,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",20,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.451126,"('nist', '1109170')",149,3916116.75,4,0.764578037935,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.451126,"('nist', '1153033')",149,3916116.75,6,0.721800559389,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.451126,"('nist', '1153036')",149,3916116.75,7,0.758479837075,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.451126,"('nist', '1109173')",149,3916116.75,4,0.690813934708,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.451126,"('nist', '1109172')",149,3916116.75,4,0.757763513975,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.451126,"('nist', '1153032')",149,3916116.75,5,0.730405668255,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.451126,"('nist', '1109171')",149,3916116.75,4,0.818543754694,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.451126,"('nist', '1109169')",149,3916116.75,4,0.74320836516,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.451126,"('nist', '1153035')",149,3916116.75,6,0.755762299948,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4523974,"('nist', '1153034')",149,4309667,6,0.795157965495,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4523974,"('nist', '1109168')",149,4309667,4,0.823791037854,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4523974,"('nist', '1153037')",149,4309667,7,0.515138707048,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4523974,"('nist', '1109170')",149,4309667,4,0.849685502341,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4523974,"('nist', '1153033')",149,4309667,6,0.796456030078,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4523974,"('nist', '1153036')",149,4309667,7,0.711419086384,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4523974,"('nist', '1109173')",149,4309667,4,0.617519305869,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4523974,"('nist', '1109172')",149,4309667,4,0.679740320965,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4523974,"('nist', '1153032')",149,4309667,5,0.79091616376,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4523974,"('nist', '1109171')",149,4309667,4,0.817054427314,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
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[8.4523974,"('nist', '1153035')",149,4309667,6,0.821578341616,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7249058,"('nist', '1153034')",149,1412486.25,5,0.756552259314,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7249058,"('nist', '1109168')",149,1412486.25,4,0.721439456098,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7249058,"('nist', '1109170')",149,1412486.25,4,0.771686637769,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7249058,"('nist', '1153033')",149,1412486.25,5,0.756962464924,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7249058,"('nist', '1153036')",149,1412486.25,5,0.619718261289,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7249058,"('nist', '1109173')",149,1412486.25,4,0.517993284107,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7249058,"('nist', '1109172')",149,1412486.25,4,0.576872543336,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7249058,"('nist', '1153032')",149,1412486.25,5,0.717132795502,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7249058,"('nist', '1109171')",149,1412486.25,4,0.72675912002,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7249058,"('nist', '1109169')",149,1412486.25,4,0.757510464936,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7249058,"('nist', '1153035')",149,1412486.25,5,0.75296912042,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6951616,"('nist', '1153034')",149,3879356,6,0.828638556924,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6951616,"('nist', '1109168')",149,3879356,4,0.806980321111,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6951616,"('nist', '1153037')",149,3879356,7,0.556313090703,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6951616,"('nist', '1109174')",149,3879356,4,0.507825845021,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",20,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6951616,"('nist', '1109170')",149,3879356,4,0.861328375683,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6951616,"('nist', '1153033')",149,3879356,6,0.835212201494,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6951616,"('nist', '1153036')",149,3879356,7,0.748398029276,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6951616,"('nist', '1109173')",149,3879356,4,0.626862937955,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6951616,"('nist', '1109172')",149,3879356,4,0.700796368209,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6951616,"('nist', '1153032')",149,3879356,5,0.813979061996,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6951616,"('nist', '1109171')",149,3879356,4,0.838797260315,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6951616,"('nist', '1109169')",149,3879356,4,0.837039284129,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6951616,"('nist', '1153035')",149,3879356,6,0.858424963872,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7006337,"('nist', '1153034')",149,2228661.75,6,0.788876711431,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7006337,"('nist', '1109168')",149,2228661.75,5,0.75498414765,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7006337,"('nist', '1153037')",149,2228661.75,7,0.528334138033,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7006337,"('nist', '1109174')",149,2228661.75,5,0.508339350584,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",20,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7006337,"('nist', '1109170')",149,2228661.75,5,0.797813761883,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7006337,"('nist', '1153033')",149,2228661.75,6,0.790603450822,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7006337,"('nist', '1153036')",149,2228661.75,7,0.74228636013,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7006337,"('nist', '1109173')",149,2228661.75,5,0.610051351482,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7006337,"('nist', '1109172')",149,2228661.75,5,0.673954962406,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7006337,"('nist', '1153032')",149,2228661.75,5,0.808042088614,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7006337,"('nist', '1109171')",149,2228661.75,5,0.785437383909,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7006337,"('nist', '1109169')",149,2228661.75,5,0.788453602629,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.7006337,"('nist', '1153035')",149,2228661.75,6,0.814262610897,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.709485,"('nist', '1153034')",149,3750114.25,6,0.799301939828,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.709485,"('nist', '1109168')",149,3750114.25,4,0.752224027653,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.709485,"('nist', '1153042')",149,3750114.25,3,0.539693935459,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.709485,"('nist', '1153038')",149,3750114.25,7,0.50863266776,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1153038,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",26,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.709485,"('nist', '1153037')",149,3750114.25,7,0.687147064499,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.709485,"('nist', '1109174')",149,3750114.25,4,0.603769335916,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",20,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.709485,"('nist', '1109170')",149,3750114.25,4,0.801029515533,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.709485,"('nist', '1153033')",149,3750114.25,6,0.771539482993,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.709485,"('nist', '1153036')",149,3750114.25,7,0.769801190664,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.709485,"('nist', '1109173')",149,3750114.25,4,0.711057975681,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.709485,"('nist', '1109172')",149,3750114.25,4,0.778097078131,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.709485,"('nist', '1153032')",149,3750114.25,5,0.765355477978,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.709485,"('nist', '1109171')",149,3750114.25,4,0.845322511144,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.709485,"('nist', '1109169')",149,3750114.25,4,0.781163665712,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.709485,"('nist', '1153035')",149,3750114.25,6,0.791726567227,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.709485,"('nist', '1109175')",149,3750114.25,4,0.504405857918,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1109175,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",23,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[2.8614659,"('nist', '1153034')",149,1163328.375,4,0.587786780303,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[2.8614659,"('nist', '1109168')",149,1163328.375,4,0.50505870197,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[2.8614659,"('nist', '1109170')",149,1163328.375,4,0.526500577639,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[2.8614659,"('nist', '1153033')",149,1163328.375,4,0.547357852486,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[2.8614659,"('nist', '1153032')",149,1163328.375,4,0.521457079591,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[2.8614659,"('nist', '1109171')",149,1163328.375,4,0.521329847251,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[2.8614659,"('nist', '1109169')",149,1163328.375,4,0.520945089399,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[2.8614659,"('nist', '1153035')",149,1163328.375,4,0.546991986105,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.070561,"('nist', '1153034')",149,1486354.125,5,0.808814587239,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.070561,"('nist', '1109168')",149,1486354.125,4,0.765229615217,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.070561,"('nist', '1153037')",149,1486354.125,5,0.540445959631,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.070561,"('nist', '1109170')",149,1486354.125,4,0.833631027171,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.070561,"('nist', '1153033')",149,1486354.125,5,0.762079437022,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.070561,"('nist', '1153036')",149,1486354.125,5,0.749147207639,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.070561,"('nist', '1109173')",149,1486354.125,4,0.586061168807,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.070561,"('nist', '1109172')",149,1486354.125,4,0.655032926336,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.070561,"('nist', '1153032')",149,1486354.125,4,0.771993434533,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.070561,"('nist', '1109171')",149,1486354.125,4,0.804569976583,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.070561,"('nist', '1109169')",149,1486354.125,4,0.796660023647,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.070561,"('nist', '1153035')",149,1486354.125,5,0.830601228435,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4269668,"('nist', '1153034')",149,28582954,6,0.73990674238,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4269668,"('nist', '1109168')",149,28582954,4,0.765750931232,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4269668,"('nist', '1153037')",149,28582954,7,0.513491528651,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4269668,"('nist', '1109170')",149,28582954,4,0.837370388971,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4269668,"('nist', '1153033')",149,28582954,6,0.750718266074,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4269668,"('nist', '1153036')",149,28582954,7,0.710404842884,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4269668,"('nist', '1109173')",149,28582954,4,0.589293930776,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4269668,"('nist', '1109172')",149,28582954,4,0.651390485206,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4269668,"('nist', '1153032')",149,28582954,5,0.749072843654,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4269668,"('nist', '1109171')",149,28582954,4,0.801184747788,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4269668,"('nist', '1109169')",149,28582954,4,0.797679061516,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4269668,"('nist', '1153035')",149,28582954,6,0.784924438162,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4296006,"('nist', '1153034')",149,60885052,6,0.752885749798,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4296006,"('nist', '1109168')",149,60885052,4,0.70290585043,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4296006,"('nist', '1153042')",149,60885052,3,0.573781200715,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4296006,"('nist', '1153037')",149,60885052,7,0.673251892855,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4296006,"('nist', '1109174')",149,60885052,4,0.590481744631,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",20,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4296006,"('nist', '1109170')",149,60885052,4,0.752489634877,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4296006,"('nist', '1153033')",149,60885052,6,0.709232943066,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4296006,"('nist', '1153036')",149,60885052,7,0.73666766998,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4296006,"('nist', '1109173')",149,60885052,4,0.6913300363,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4296006,"('nist', '1109172')",149,60885052,4,0.758015380243,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4296006,"('nist', '1153032')",149,60885052,5,0.715856285969,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4296006,"('nist', '1109171')",149,60885052,4,0.807880558324,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4296006,"('nist', '1109169')",149,60885052,4,0.73112504755,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4296006,"('nist', '1153035')",149,60885052,6,0.749344275753,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[2.6680549,"('nist', '1153034')",149,1062679.5,4,0.505653885894,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[2.8451465,"('nist', '1153034')",149,970861.9375,3,0.511316705988,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[2.8451465,"('nist', '1109170')",149,970861.9375,3,0.515335732698,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[2.8451465,"('nist', '1153035')",149,970861.9375,3,0.521631407222,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[3.0220492,"('nist', '1153034')",149,1003290.375,4,0.576325092904,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[3.0220492,"('nist', '1109168')",149,1003290.375,4,0.513916498092,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[3.0220492,"('nist', '1109170')",149,1003290.375,4,0.547755561214,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[3.0220492,"('nist', '1153033')",149,1003290.375,4,0.547250284408,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[3.0220492,"('nist', '1153032')",149,1003290.375,4,0.525644174614,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[3.0220492,"('nist', '1109171')",149,1003290.375,4,0.534336733504,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
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[3.214558,"('nist', '1153034')",149,1930698.625,5,0.513636559726,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
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[3.214558,"('nist', '1153032')",149,1930698.625,5,0.502053497357,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
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[3.214558,"('nist', '1153035')",149,1930698.625,5,0.508167145442,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
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[3.3910271,"('nist', '1109168')",149,910051.8125,4,0.560945362936,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[3.3910271,"('nist', '1109170')",149,910051.8125,4,0.602938811722,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[3.3910271,"('nist', '1153033')",149,910051.8125,5,0.601120925113,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[3.3910271,"('nist', '1153036')",149,910051.8125,5,0.518262085903,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[3.3910271,"('nist', '1153032')",149,910051.8125,5,0.583194233316,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[3.3910271,"('nist', '1109171')",149,910051.8125,4,0.587745291336,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[3.3910271,"('nist', '1109169')",149,910051.8125,4,0.582316251939,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[3.3910271,"('nist', '1153035')",149,910051.8125,5,0.596602758093,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[3.6347713,"('nist', '1153034')",149,918576.3125,5,0.638597207503,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[3.6347713,"('nist', '1109168')",149,918576.3125,4,0.598806262834,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
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[3.6347713,"('nist', '1153033')",149,918576.3125,5,0.644488302424,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[3.6347713,"('nist', '1153036')",149,918576.3125,5,0.551772251624,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[3.6347713,"('nist', '1109172')",149,918576.3125,4,0.518309620989,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[3.6347713,"('nist', '1153032')",149,918576.3125,5,0.621207566066,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[3.6347713,"('nist', '1109171')",149,918576.3125,4,0.62541601099,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[3.6347713,"('nist', '1109169')",149,918576.3125,4,0.621754804572,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[3.6347713,"('nist', '1153035')",149,918576.3125,5,0.6372463681,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[3.810763,"('nist', '1153034')",149,1032929.75,5,0.67789212246,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[3.810763,"('nist', '1109168')",149,1032929.75,4,0.651220295156,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
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[3.810763,"('nist', '1153033')",149,1032929.75,5,0.671492210271,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[3.810763,"('nist', '1153036')",149,1032929.75,5,0.584687652005,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[3.810763,"('nist', '1109172')",149,1032929.75,4,0.546130891351,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[3.810763,"('nist', '1153032')",149,1032929.75,5,0.660239944146,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[3.810763,"('nist', '1109171')",149,1032929.75,4,0.65390248855,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[3.810763,"('nist', '1109169')",149,1032929.75,4,0.672719951207,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[3.810763,"('nist', '1153035')",149,1032929.75,5,0.665551789795,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.3195458,"('nist', '1153034')",149,974201.0625,4,0.762590508955,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.3195458,"('nist', '1109168')",149,974201.0625,4,0.700935380438,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
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[4.3195458,"('nist', '1153033')",149,974201.0625,4,0.744716801861,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.3195458,"('nist', '1153036')",149,974201.0625,4,0.629850519477,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.3195458,"('nist', '1109173')",149,974201.0625,4,0.515388283484,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.3195458,"('nist', '1109172')",149,974201.0625,4,0.583291540385,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.3195458,"('nist', '1153032')",149,974201.0625,4,0.718182257233,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.3195458,"('nist', '1109171')",149,974201.0625,4,0.706899321481,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.3195458,"('nist', '1109169')",149,974201.0625,4,0.727662486625,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.3195458,"('nist', '1153035')",149,974201.0625,4,0.747730285197,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.5537783,"('nist', '1153034')",149,891583.5625,4,0.758339350039,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.5537783,"('nist', '1109168')",149,891583.5625,3,0.703119850339,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.5537783,"('nist', '1109170')",149,891583.5625,3,0.729669397073,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.5537783,"('nist', '1153033')",149,891583.5625,4,0.746301911634,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.5537783,"('nist', '1153036')",149,891583.5625,4,0.616729492689,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.5537783,"('nist', '1109173')",149,891583.5625,3,0.518980816516,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.5537783,"('nist', '1109172')",149,891583.5625,3,0.595127666459,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.5537783,"('nist', '1153032')",149,891583.5625,4,0.715037987174,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.5537783,"('nist', '1109171')",149,891583.5625,3,0.731924081433,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.5537783,"('nist', '1109169')",149,891583.5625,3,0.722729949667,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.5537783,"('nist', '1153035')",149,891583.5625,4,0.719238310776,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.7957029,"('nist', '1153034')",149,970809.5,4,0.807319833845,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.7957029,"('nist', '1109168')",149,970809.5,4,0.730512566608,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.7957029,"('nist', '1109170')",149,970809.5,4,0.781457988172,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.7957029,"('nist', '1153033')",149,970809.5,4,0.773947840047,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.7957029,"('nist', '1153036')",149,970809.5,4,0.678388242331,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.7957029,"('nist', '1109173')",149,970809.5,4,0.558047328942,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.7957029,"('nist', '1109172')",149,970809.5,4,0.627895367784,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.7957029,"('nist', '1153032')",149,970809.5,4,0.748081129825,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.7957029,"('nist', '1109171')",149,970809.5,4,0.755163418219,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.7957029,"('nist', '1109169')",149,970809.5,4,0.757677494137,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.7957029,"('nist', '1153035')",149,970809.5,4,0.797546093885,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4634389,"('nist', '1153034')",149,551586.25,5,0.6437758447,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4634389,"('nist', '1109168')",149,551586.25,4,0.632846507021,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4634389,"('nist', '1153042')",149,551586.25,3,0.500074674751,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","nist",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4634389,"('nist', '1153037')",149,551586.25,5,0.595417057696,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4634389,"('nist', '1109174')",149,551586.25,4,0.518542250784,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","nist",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",20,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4634389,"('nist', '1109170')",149,551586.25,4,0.680813500287,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4634389,"('nist', '1153033')",149,551586.25,5,0.608781225827,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4634389,"('nist', '1153036')",149,551586.25,5,0.734435678183,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4634389,"('nist', '1109173')",149,551586.25,4,0.603009765454,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4634389,"('nist', '1109172')",149,551586.25,4,0.667778985474,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4634389,"('nist', '1153032')",149,551586.25,4,0.617446551639,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4634389,"('nist', '1109171')",149,551586.25,4,0.74840516515,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4634389,"('nist', '1109169')",149,551586.25,4,0.659534156284,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4634389,"('nist', '1153035')",149,551586.25,5,0.694815969397,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6740475,"('nist', '1153034')",149,5652510,6,0.809658001814,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6740475,"('nist', '1109168')",149,5652510,4,0.823682261652,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6740475,"('nist', '1153037')",149,5652510,7,0.562091881331,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6740475,"('nist', '1109174')",149,5652510,4,0.515606440332,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",20,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6740475,"('nist', '1109170')",149,5652510,4,0.879834740906,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6740475,"('nist', '1153033')",149,5652510,6,0.813032124693,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6740475,"('nist', '1153036')",149,5652510,7,0.745148542163,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6740475,"('nist', '1109173')",149,5652510,4,0.640526891252,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6740475,"('nist', '1109172')",149,5652510,4,0.717300126482,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6740475,"('nist', '1153032')",149,5652510,5,0.835012179255,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6740475,"('nist', '1109171')",149,5652510,4,0.857597293972,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6740475,"('nist', '1109169')",149,5652510,4,0.853844529813,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6740475,"('nist', '1153035')",149,5652510,6,0.82722011678,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4169213,"('nist', '1153034')",149,19299002,6,0.681479934505,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4169213,"('nist', '1109168')",149,19299002,4,0.766032260672,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4169213,"('nist', '1153037')",149,19299002,7,0.515589284576,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4169213,"('nist', '1109170')",149,19299002,4,0.832468012662,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4169213,"('nist', '1153033')",149,19299002,6,0.724464537059,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4169213,"('nist', '1153036')",149,19299002,7,0.679222466058,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4169213,"('nist', '1109173')",149,19299002,4,0.57803048363,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4169213,"('nist', '1109172')",149,19299002,4,0.641708471175,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4169213,"('nist', '1153032')",149,19299002,5,0.786596734354,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4169213,"('nist', '1109171')",149,19299002,4,0.790663542112,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4169213,"('nist', '1109169')",149,19299002,4,0.798892927288,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4169213,"('nist', '1153035')",149,19299002,6,0.76461882567,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6742547,"('nist', '1153034')",149,4252100.5,6,0.800394774076,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6742547,"('nist', '1109168')",149,4252100.5,4,0.765900003232,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6742547,"('nist', '1153042')",149,4252100.5,3,0.591786629753,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6742547,"('nist', '1153038')",149,4252100.5,7,0.540126397961,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1153038,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",26,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6742547,"('nist', '1153037')",149,4252100.5,7,0.711883055251,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6742547,"('nist', '1109174')",149,4252100.5,4,0.636355711375,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",20,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6742547,"('nist', '1109170')",149,4252100.5,4,0.81570777702,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6742547,"('nist', '1153033')",149,4252100.5,6,0.769961296336,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6742547,"('nist', '1153036')",149,4252100.5,7,0.811231185909,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6742547,"('nist', '1109173')",149,4252100.5,4,0.747049720721,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6742547,"('nist', '1109172')",149,4252100.5,4,0.810238047918,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6742547,"('nist', '1153032')",149,4252100.5,5,0.775373926786,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6742547,"('nist', '1109171')",149,4252100.5,4,0.858080310268,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6742547,"('nist', '1109169')",149,4252100.5,4,0.795254783515,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6742547,"('nist', '1153035')",149,4252100.5,6,0.804378775904,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6742547,"('nist', '1109175')",149,4252100.5,4,0.521713827611,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1109175,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",23,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.423614,"('nist', '1153034')",149,37657100,6,0.711791129833,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.423614,"('nist', '1109168')",149,37657100,4,0.703472848757,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.423614,"('nist', '1153042')",149,37657100,3,0.567271590764,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.423614,"('nist', '1153037')",149,37657100,7,0.669976132518,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.423614,"('nist', '1109174')",149,37657100,4,0.58950202419,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",20,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.423614,"('nist', '1109170')",149,37657100,4,0.752837159836,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.423614,"('nist', '1153033')",149,37657100,6,0.672269676544,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.423614,"('nist', '1153036')",149,37657100,7,0.732588673275,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.423614,"('nist', '1109173')",149,37657100,4,0.688321714506,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.423614,"('nist', '1109172')",149,37657100,4,0.754922116337,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.423614,"('nist', '1153032')",149,37657100,5,0.699694268021,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.423614,"('nist', '1109171')",149,37657100,4,0.808395925389,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.423614,"('nist', '1109169')",149,37657100,4,0.731814205371,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.423614,"('nist', '1153035')",149,37657100,6,0.701040771155,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6938423,"('nist', '1153034')",149,3936634.75,5,0.711890003018,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____102040eV_80to1200_S1_Run87_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6938423,"('nist', '1109168')",149,3936634.75,4,0.680404821084,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____102040eV_80to1200_S1_Run87_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
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[6.6938423,"('nist', '1153033')",149,3936634.75,5,0.723738358181,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____102040eV_80to1200_S1_Run87_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6938423,"('nist', '1153036')",149,3936634.75,5,0.614722185145,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____102040eV_80to1200_S1_Run87_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6938423,"('nist', '1109173')",149,3936634.75,4,0.517957150811,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____102040eV_80to1200_S1_Run87_spectral_hits.csv.gz","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6938423,"('nist', '1109172')",149,3936634.75,4,0.583856207537,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____102040eV_80to1200_S1_Run87_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6938423,"('nist', '1153032')",149,3936634.75,5,0.70732838393,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____102040eV_80to1200_S1_Run87_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6938423,"('nist', '1109171')",149,3936634.75,4,0.705215557133,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____102040eV_80to1200_S1_Run87_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
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[6.686254,"('nist', '1153034')",149,5649532,6,0.594931334611,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.686254,"('nist', '1109168')",149,5649532,4,0.530918749585,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.686254,"('nist', '1153037')",149,5649532,6,0.507401640853,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.686254,"('nist', '1109170')",149,5649532,4,0.558300312609,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.686254,"('nist', '1153033')",149,5649532,6,0.549763001561,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.686254,"('nist', '1153036')",149,5649532,6,0.522789101971,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.686254,"('nist', '1109173')",149,5649532,4,0.510444139201,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.686254,"('nist', '1109172')",149,5649532,4,0.55984856123,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.686254,"('nist', '1153032')",149,5649532,5,0.544812970588,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.686254,"('nist', '1109171')",149,5649532,4,0.576073185146,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.686254,"('nist', '1109169')",149,5649532,4,0.548278770917,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.686254,"('nist', '1153035')",149,5649532,6,0.572653954818,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6874201,"('nist', '1153034')",149,1679199.75,5,0.748719242209,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____102040eV_80to1200_S1_Run92_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6874201,"('nist', '1109168')",149,1679199.75,4,0.729247507214,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____102040eV_80to1200_S1_Run92_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6874201,"('nist', '1109170')",149,1679199.75,4,0.785946236016,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____102040eV_80to1200_S1_Run92_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6874201,"('nist', '1153033')",149,1679199.75,5,0.744347113565,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____102040eV_80to1200_S1_Run92_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6874201,"('nist', '1153036')",149,1679199.75,5,0.657612258436,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____102040eV_80to1200_S1_Run92_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6874201,"('nist', '1109173')",149,1679199.75,4,0.55342187415,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____102040eV_80to1200_S1_Run92_spectral_hits.csv.gz","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6874201,"('nist', '1109172')",149,1679199.75,4,0.617735040712,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____102040eV_80to1200_S1_Run92_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6874201,"('nist', '1153032')",149,1679199.75,5,0.73409799929,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____102040eV_80to1200_S1_Run92_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6874201,"('nist', '1109171')",149,1679199.75,4,0.755216243855,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____102040eV_80to1200_S1_Run92_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6874201,"('nist', '1109169')",149,1679199.75,4,0.759448256466,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____102040eV_80to1200_S1_Run92_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6874201,"('nist', '1153035')",149,1679199.75,5,0.777263159706,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____102040eV_80to1200_S1_Run92_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6951641,"('nist', '1153034')",149,1474864.25,6,0.747519124267,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____205060eV_80to1200_S1_Run93_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6951641,"('nist', '1109168')",149,1474864.25,4,0.666915193826,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____205060eV_80to1200_S1_Run93_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6951641,"('nist', '1153042')",149,1474864.25,3,0.520686206436,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____205060eV_80to1200_S1_Run93_spectral_hits.csv.gz","nist",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6951641,"('nist', '1153037')",149,1474864.25,6,0.643722124964,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____205060eV_80to1200_S1_Run93_spectral_hits.csv.gz","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6951641,"('nist', '1109174')",149,1474864.25,4,0.538587532624,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____205060eV_80to1200_S1_Run93_spectral_hits.csv.gz","nist",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",20,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6951641,"('nist', '1109170')",149,1474864.25,4,0.703896489919,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____205060eV_80to1200_S1_Run93_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6951641,"('nist', '1153033')",149,1474864.25,6,0.692978448048,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____205060eV_80to1200_S1_Run93_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6951641,"('nist', '1153036')",149,1474864.25,6,0.732616210577,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____205060eV_80to1200_S1_Run93_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6951641,"('nist', '1109173')",149,1474864.25,4,0.635870140173,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____205060eV_80to1200_S1_Run93_spectral_hits.csv.gz","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6951641,"('nist', '1109172')",149,1474864.25,4,0.700167826473,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____205060eV_80to1200_S1_Run93_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6951641,"('nist', '1153032')",149,1474864.25,5,0.689037850545,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____205060eV_80to1200_S1_Run93_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6951641,"('nist', '1109171')",149,1474864.25,4,0.729400997166,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____205060eV_80to1200_S1_Run93_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6951641,"('nist', '1109169')",149,1474864.25,4,0.689551345335,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____205060eV_80to1200_S1_Run93_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6951641,"('nist', '1153035')",149,1474864.25,6,0.709411486749,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____205060eV_80to1200_S1_Run93_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6948434,"('nist', '1153034')",149,1396547.25,5,0.781199793288,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6948434,"('nist', '1109168')",149,1396547.25,4,0.764969013882,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6948434,"('nist', '1153037')",149,1396547.25,5,0.521643317261,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6948434,"('nist', '1109170')",149,1396547.25,4,0.827221322181,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6948434,"('nist', '1153033')",149,1396547.25,5,0.791979173504,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6948434,"('nist', '1153036')",149,1396547.25,5,0.681521129735,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6948434,"('nist', '1109173')",149,1396547.25,4,0.589473360717,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6948434,"('nist', '1109172')",149,1396547.25,4,0.664587903905,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6948434,"('nist', '1153032')",149,1396547.25,5,0.814935371976,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6948434,"('nist', '1109171')",149,1396547.25,4,0.80799810211,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6948434,"('nist', '1109169')",149,1396547.25,4,0.795137185658,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6948434,"('nist', '1153035')",149,1396547.25,5,0.788550631259,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6740392,"('nist', '1153034')",149,822433.375,6,0.706020637269,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6740392,"('nist', '1109168')",149,822433.375,4,0.638937283382,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6740392,"('nist', '1153042')",149,822433.375,3,0.532913437309,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6740392,"('nist', '1153037')",149,822433.375,6,0.602222836108,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6740392,"('nist', '1109174')",149,822433.375,4,0.534440155156,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",20,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6740392,"('nist', '1109170')",149,822433.375,4,0.687133400653,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6740392,"('nist', '1153033')",149,822433.375,6,0.663668206046,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6740392,"('nist', '1153036')",149,822433.375,6,0.725039906187,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6740392,"('nist', '1109173')",149,822433.375,4,0.637139249998,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6740392,"('nist', '1109172')",149,822433.375,4,0.704869904455,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6740392,"('nist', '1153032')",149,822433.375,5,0.679459116813,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6740392,"('nist', '1109171')",149,822433.375,4,0.739523855652,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6740392,"('nist', '1109169')",149,822433.375,4,0.664978033303,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6740392,"('nist', '1153035')",149,822433.375,6,0.70551587986,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[2.921951,"('nist', '1153034')",149,1415081,5,0.522733903362,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[2.921951,"('nist', '1109170')",149,1415081,4,0.50529948026,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[2.921951,"('nist', '1153033')",149,1415081,5,0.518536135451,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[2.921951,"('nist', '1153032')",149,1415081,5,0.500457420653,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[2.921951,"('nist', '1109171')",149,1415081,4,0.501329470899,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[2.921951,"('nist', '1153035')",149,1415081,5,0.501385213944,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[3.919728,"('nist', '1153034')",149,1180520.625,3,0.65377791853,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[3.919728,"('nist', '1109168')",149,1180520.625,3,0.612875070246,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[3.919728,"('nist', '1109170')",149,1180520.625,3,0.668557289494,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[3.919728,"('nist', '1153033')",149,1180520.625,3,0.625512245321,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[3.919728,"('nist', '1153036')",149,1180520.625,3,0.558822714907,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[3.919728,"('nist', '1109172')",149,1180520.625,3,0.512080101306,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[3.919728,"('nist', '1153032')",149,1180520.625,3,0.604804126116,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[3.919728,"('nist', '1109171')",149,1180520.625,3,0.641892289137,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[3.919728,"('nist', '1109169')",149,1180520.625,3,0.639885476257,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[3.919728,"('nist', '1153035')",149,1180520.625,3,0.660466936613,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.4074418,"('nist', '1153034')",149,1068849.75,3,0.726909427023,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.4074418,"('nist', '1109168')",149,1068849.75,3,0.681174813754,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.4074418,"('nist', '1109170')",149,1068849.75,3,0.737036696406,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.4074418,"('nist', '1153033')",149,1068849.75,3,0.697057204974,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.4074418,"('nist', '1153036')",149,1068849.75,3,0.619970981832,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
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[4.4074418,"('nist', '1153032')",149,1068849.75,3,0.675287549392,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.4074418,"('nist', '1109171')",149,1068849.75,3,0.710816981836,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.4074418,"('nist', '1109169')",149,1068849.75,3,0.710373997027,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.4074418,"('nist', '1153035')",149,1068849.75,3,0.733950532912,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.6088604,"('nist', '1153034')",149,926153.3125,3,0.72342232233,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.6088604,"('nist', '1109168')",149,926153.3125,3,0.678685340875,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.6088604,"('nist', '1109170')",149,926153.3125,3,0.739185874707,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.6088604,"('nist', '1153033')",149,926153.3125,3,0.694079921022,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.6088604,"('nist', '1153036')",149,926153.3125,3,0.624383503529,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.6088604,"('nist', '1109172')",149,926153.3125,3,0.57291893053,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.6088604,"('nist', '1153032')",149,926153.3125,3,0.672900566842,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.6088604,"('nist', '1109171')",149,926153.3125,3,0.715392495016,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.6088604,"('nist', '1109169')",149,926153.3125,3,0.707714682569,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[4.6088604,"('nist', '1153035')",149,926153.3125,3,0.726078399168,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6926899,"('nist', '1153034')",149,2523659.75,6,0.774175632571,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6926899,"('nist', '1109168')",149,2523659.75,4,0.804730553781,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6926899,"('nist', '1153037')",149,2523659.75,7,0.534688458439,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6926899,"('nist', '1109174')",149,2523659.75,4,0.509552357594,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",20,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6926899,"('nist', '1109170')",149,2523659.75,4,0.854756452296,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6926899,"('nist', '1153033')",149,2523659.75,6,0.778353682427,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6926899,"('nist', '1153036')",149,2523659.75,7,0.722747321291,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6926899,"('nist', '1109173')",149,2523659.75,4,0.629832670033,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6926899,"('nist', '1109172')",149,2523659.75,4,0.699474503608,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6926899,"('nist', '1153032')",149,2523659.75,5,0.800405375195,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6926899,"('nist', '1109171')",149,2523659.75,4,0.839307554193,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6926899,"('nist', '1109169')",149,2523659.75,4,0.835707248174,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6926899,"('nist', '1153035')",149,2523659.75,6,0.803322839989,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4526643,"('nist', '1153034')",149,3539622,6,0.76610593813,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4526643,"('nist', '1109168')",149,3539622,4,0.794476681627,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4526643,"('nist', '1153037')",149,3539622,7,0.532260955637,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4526643,"('nist', '1109174')",149,3539622,4,0.504420580768,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",20,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4526643,"('nist', '1109170')",149,3539622,4,0.850505917853,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4526643,"('nist', '1153033')",149,3539622,6,0.778269515291,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4526643,"('nist', '1153036')",149,3539622,7,0.710841217406,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4526643,"('nist', '1109173')",149,3539622,4,0.611235861239,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4526643,"('nist', '1109172')",149,3539622,4,0.680409593328,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4526643,"('nist', '1153032')",149,3539622,5,0.790343744263,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4526643,"('nist', '1109171')",149,3539622,4,0.822543783179,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4526643,"('nist', '1109169')",149,3539622,4,0.825752636284,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4526643,"('nist', '1153035')",149,3539622,6,0.794945083448,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6842675,"('nist', '1153034')",149,1994254.625,6,0.74969017241,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6842675,"('nist', '1109168')",149,1994254.625,4,0.705120022821,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6842675,"('nist', '1153042')",149,1994254.625,3,0.538240884498,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6842675,"('nist', '1153037')",149,1994254.625,7,0.656955336068,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6842675,"('nist', '1109174')",149,1994254.625,4,0.571487269102,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",20,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6842675,"('nist', '1109170')",149,1994254.625,4,0.75436507928,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6842675,"('nist', '1153033')",149,1994254.625,6,0.713097056405,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6842675,"('nist', '1153036')",149,1994254.625,7,0.736330749042,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6842675,"('nist', '1109173')",149,1994254.625,4,0.672466312058,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6842675,"('nist', '1109172')",149,1994254.625,4,0.739851139985,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6842675,"('nist', '1153032')",149,1994254.625,5,0.715608911608,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6842675,"('nist', '1109171')",149,1994254.625,4,0.808934071352,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6842675,"('nist', '1109169')",149,1994254.625,4,0.733316882779,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[6.6842675,"('nist', '1153035')",149,1994254.625,6,0.73697290546,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4504897,"('nist', '1153034')",149,3774295.5,6,0.781069889451,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4504897,"('nist', '1109168')",149,3774295.5,4,0.728512486775,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4504897,"('nist', '1153042')",149,3774295.5,3,0.591387350387,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4504897,"('nist', '1153038')",149,3774295.5,7,0.509531120071,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1153038,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",26,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4504897,"('nist', '1153037')",149,3774295.5,7,0.682499221092,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4504897,"('nist', '1109174')",149,3774295.5,4,0.612768534643,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",20,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4504897,"('nist', '1109170')",149,3774295.5,4,0.778370673015,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4504897,"('nist', '1153033')",149,3774295.5,6,0.740404736042,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4504897,"('nist', '1153036')",149,3774295.5,7,0.769521175017,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4504897,"('nist', '1109173')",149,3774295.5,4,0.717730662163,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4504897,"('nist', '1109172')",149,3774295.5,4,0.782711534974,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4504897,"('nist', '1153032')",149,3774295.5,5,0.741149580491,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4504897,"('nist', '1109171')",149,3774295.5,4,0.829204585855,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4504897,"('nist', '1109169')",149,3774295.5,4,0.75722971562,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4504897,"('nist', '1153035')",149,3774295.5,6,0.783631665105,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C8H4O3",148.016044,"LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","C1=CC=C2C(=C1)C(=O)OC2=O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[8.4504897,"('nist', '1109175')",149,3774295.5,4,0.504358149732,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____205060eV_80to1200_S1_Run103_spectral_hits.csv.gz","nist",1109175,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","Q-TOF",23,"Agilent QTOF 6530",null,"C8H6O4",166.026608,"XNGIFLGASWRNHJ-UHFFFAOYSA-N","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)","C1=CC=C(C(=C1)C(=O)O)C(=O)O",349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,149,2.79]
[3.6775265,"('metatlas', '59e0a5686e9a4079865b7fb31988eae6')",265,3829600,45,0.53416770185,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","metatlas","59e0a5686e9a4079865b7fb31988eae6","ABSCISIC ACID","[[52.0741, 60.3828, 64.5257, 69.0343, 70.44, 75.275, 81.0704, 83.05, 93.0702, 95.0496, 95.0867, 107.086, 109.029, 109.065, 111.045, 113.06, 113.067, 117.882, 119.086, 121.065, 123.081, 125.059, 131.086, 133.102, 135.081, 135.091, 137.06, 137.096, 145.065, 147.081, 149.06, 149.097, 150.104, 151.076, 153.091, 153.337, 155.107, 159.081, 159.117, 160.089, 161.096, 163.076, 163.112, 165.091, 170.11, 173.06, 173.097, 173.133, 181.086, 183.117, 185.133, 186.104, 187.112, 188.115, 189.091, 191.071, 192.073, 201.128, 202.131, 203.143, 205.123, 209.082, 211.112, 212.909, 219.138, 220.142, 223.977, 229.123, 230.127, 241.988, 247.133, 248.137, 256.004, 265.004, 265.144, 266.001, 266.147], [29010.0, 27760.1, 29568.1, 167216.0, 39370.8, 38309.0, 39471.6, 645750.0, 49266.0, 46427.2, 45515.6, 57967.7, 300155.0, 84979.5, 711409.0, 195992.0, 40456.2, 33029.2, 180477.0, 603767.0, 43204.5, 40378.6, 44810.5, 158582.0, 931149.0, 44429.4, 196138.0, 187344.0, 167356.0, 177652.0, 82705.6, 478177.0, 46386.5, 45216.6, 318900.0, 39201.9, 49997.6, 74220.8, 416970.0, 36171.9, 170908.0, 1427810.0, 242575.0, 63521.3, 37393.1, 54715.8, 272614.0, 762252.0, 58371.3, 149128.0, 151644.0, 73775.9, 2054700.0, 141391.0, 133157.0, 807501.0, 40208.8, 2289010.0, 249204.0, 143471.0, 1034160.0, 352430.0, 256801.0, 45072.8, 906088.0, 47708.1, 1400500.0, 2653990.0, 261987.0, 743727.0, 4476310.0, 449093.0, 359601.0, 1200190.0, 859505.0, 153468.0, 71894.1]]",4,265.143,"positive",null,"cid",0,null,null,"C15H20O4",264.13615912,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1",null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6775265,"('nist', '1107790')",265,3829600,7,0.599536429691,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1107790,".gamma.-CEHC",null,3,265.1434,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C15H20O4",264.13616,"VMJQLPNCUPGMNQ-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)","CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6775265,"('nist', '1107790')",265,3829600,7,0.599536429691,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1107790,".gamma.-CEHC",null,3,265.1434,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C15H20O4",264.13616,"VMJQLPNCUPGMNQ-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)","CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O",88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6775265,"('nist', '1175397')",265,3829600,4,0.687829009884,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1175397,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6775265,"('nist', '1175397')",265,3829600,4,0.687829009884,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1175397,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6775265,"('nist', '1175398')",265,3829600,11,0.652233412446,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1175398,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6775265,"('nist', '1175398')",265,3829600,11,0.652233412446,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1175398,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
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[3.6775265,"('nist', '1107791')",265,3829600,6,0.521942324966,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1107791,".gamma.-CEHC",null,3,265.1434,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C15H20O4",264.13616,"VMJQLPNCUPGMNQ-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)","CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O",88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6775265,"('nist', '1166323')",265,3829600,60,0.558057676186,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1166323,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6775265,"('nist', '1166323')",265,3829600,60,0.558057676186,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1166323,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6775265,"('nist', '1107789')",265,3829600,7,0.636879204118,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1107789,".gamma.-CEHC",null,3,265.1434,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C15H20O4",264.13616,"VMJQLPNCUPGMNQ-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)","CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6775265,"('nist', '1166322')",265,3829600,39,0.558660786738,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1166322,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6775265,"('nist', '1166322')",265,3829600,39,0.558660786738,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1166322,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6775265,"('nist', '1175399')",265,3829600,20,0.634838748187,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1175399,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6775265,"('nist', '1175399')",265,3829600,20,0.634838748187,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1175399,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6775265,"('nist', '1166324')",265,3829600,62,0.532215582324,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1166324,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6775265,"('nist', '1166324')",265,3829600,62,0.532215582324,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1166324,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6775265,"('nist', '1166321')",265,3829600,9,0.590806085102,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1166321,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6775265,"('nist', '1175400')",265,3829600,30,0.617682677544,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1175400,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6775265,"('nist', '1107788')",265,3829600,7,0.659544823483,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1107788,".gamma.-CEHC",null,3,265.1434,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C15H20O4",264.13616,"VMJQLPNCUPGMNQ-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)","CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6622088,"('metatlas', '59e0a5686e9a4079865b7fb31988eae6')",265,17354480,46,0.500775482705,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","metatlas","59e0a5686e9a4079865b7fb31988eae6","ABSCISIC ACID","[[52.0741, 60.3828, 64.5257, 69.0343, 70.44, 75.275, 81.0704, 83.05, 93.0702, 95.0496, 95.0867, 107.086, 109.029, 109.065, 111.045, 113.06, 113.067, 117.882, 119.086, 121.065, 123.081, 125.059, 131.086, 133.102, 135.081, 135.091, 137.06, 137.096, 145.065, 147.081, 149.06, 149.097, 150.104, 151.076, 153.091, 153.337, 155.107, 159.081, 159.117, 160.089, 161.096, 163.076, 163.112, 165.091, 170.11, 173.06, 173.097, 173.133, 181.086, 183.117, 185.133, 186.104, 187.112, 188.115, 189.091, 191.071, 192.073, 201.128, 202.131, 203.143, 205.123, 209.082, 211.112, 212.909, 219.138, 220.142, 223.977, 229.123, 230.127, 241.988, 247.133, 248.137, 256.004, 265.004, 265.144, 266.001, 266.147], [29010.0, 27760.1, 29568.1, 167216.0, 39370.8, 38309.0, 39471.6, 645750.0, 49266.0, 46427.2, 45515.6, 57967.7, 300155.0, 84979.5, 711409.0, 195992.0, 40456.2, 33029.2, 180477.0, 603767.0, 43204.5, 40378.6, 44810.5, 158582.0, 931149.0, 44429.4, 196138.0, 187344.0, 167356.0, 177652.0, 82705.6, 478177.0, 46386.5, 45216.6, 318900.0, 39201.9, 49997.6, 74220.8, 416970.0, 36171.9, 170908.0, 1427810.0, 242575.0, 63521.3, 37393.1, 54715.8, 272614.0, 762252.0, 58371.3, 149128.0, 151644.0, 73775.9, 2054700.0, 141391.0, 133157.0, 807501.0, 40208.8, 2289010.0, 249204.0, 143471.0, 1034160.0, 352430.0, 256801.0, 45072.8, 906088.0, 47708.1, 1400500.0, 2653990.0, 261987.0, 743727.0, 4476310.0, 449093.0, 359601.0, 1200190.0, 859505.0, 153468.0, 71894.1]]",4,265.143,"positive",null,"cid",0,null,null,"C15H20O4",264.13615912,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1",null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6622088,"('nist', '1175397')",265,17354480,4,0.589010094712,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1175397,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6622088,"('nist', '1175398')",265,17354480,10,0.584411190236,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1175398,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6622088,"('nist', '1166325')",265,17354480,93,0.500185301934,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1166325,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",26,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6622088,"('nist', '1166323')",265,17354480,70,0.527353984066,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1166323,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6622088,"('nist', '1175401')",265,17354480,42,0.527203809358,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1175401,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",26,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6622088,"('nist', '1166322')",265,17354480,43,0.533667499344,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1166322,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6622088,"('nist', '1166322')",265,17354480,43,0.533667499344,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1166322,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6622088,"('nist', '1175399')",265,17354480,19,0.589014313098,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1175399,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6622088,"('nist', '1175399')",265,17354480,19,0.589014313098,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1175399,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6622088,"('nist', '1166324')",265,17354480,83,0.53840742266,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1166324,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6622088,"('nist', '1166324')",265,17354480,83,0.53840742266,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1166324,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6622088,"('nist', '1166321')",265,17354480,10,0.520448118175,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1166321,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6622088,"('nist', '1166321')",265,17354480,10,0.520448118175,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1166321,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6622088,"('nist', '1175400')",265,17354480,31,0.5842036465530001,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1175400,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6622088,"('nist', '1175400')",265,17354480,31,0.5842036465530001,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1175400,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6622088,"('nist', '1107788')",265,17354480,5,0.601110393363,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1107788,".gamma.-CEHC",null,3,265.1434,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C15H20O4",264.13616,"VMJQLPNCUPGMNQ-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)","CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6622088,"('nist', '1107788')",265,17354480,5,0.601110393363,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1107788,".gamma.-CEHC",null,3,265.1434,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C15H20O4",264.13616,"VMJQLPNCUPGMNQ-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)","CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O",88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[2.5438132,"('mona', 'MSJ00004')",265,9134951,6,0.563319157429,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","mona","MSJ00004","Feruloylputrescine","[[114.0914, 115.0891, 145.0276, 152.0697, 177.0546, 178.0574, 206.1163, 207.1179, 248.126, 249.1297], [12.571697, 3.265278, 10.887528, 9.971824, 100.0, 7.463317, 15.663691, 1.584887, 42.81193, 5.663931]]",4,265.15576,"positive","[M+H]+",null,1.2,null,"LC-ESI-ITTOF","C14H20N2O3",264.1473925,"SFUVCMKSYKHYLD-FNORWQNLSA-N","InChI=1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)/b7-5+","[H]OC(=NC([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])=C([H])C1=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C1[H]",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[2.5438132,"('mona', 'MSJ00004')",265,9134951,6,0.563319157429,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","mona","MSJ00004","Feruloylputrescine","[[114.0914, 115.0891, 145.0276, 152.0697, 177.0546, 178.0574, 206.1163, 207.1179, 248.126, 249.1297], [12.571697, 3.265278, 10.887528, 9.971824, 100.0, 7.463317, 15.663691, 1.584887, 42.81193, 5.663931]]",4,265.15576,"positive","[M+H]+",null,1.2,null,"LC-ESI-ITTOF","C14H20N2O3",264.1473925,"SFUVCMKSYKHYLD-FNORWQNLSA-N","InChI=1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)/b7-5+","[H]OC(=NC([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])=C([H])C1=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C1[H]",88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6748862,"('metatlas', '59e0a5686e9a4079865b7fb31988eae6')",265,8098846,45,0.501894364495,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","metatlas","59e0a5686e9a4079865b7fb31988eae6","ABSCISIC ACID","[[52.0741, 60.3828, 64.5257, 69.0343, 70.44, 75.275, 81.0704, 83.05, 93.0702, 95.0496, 95.0867, 107.086, 109.029, 109.065, 111.045, 113.06, 113.067, 117.882, 119.086, 121.065, 123.081, 125.059, 131.086, 133.102, 135.081, 135.091, 137.06, 137.096, 145.065, 147.081, 149.06, 149.097, 150.104, 151.076, 153.091, 153.337, 155.107, 159.081, 159.117, 160.089, 161.096, 163.076, 163.112, 165.091, 170.11, 173.06, 173.097, 173.133, 181.086, 183.117, 185.133, 186.104, 187.112, 188.115, 189.091, 191.071, 192.073, 201.128, 202.131, 203.143, 205.123, 209.082, 211.112, 212.909, 219.138, 220.142, 223.977, 229.123, 230.127, 241.988, 247.133, 248.137, 256.004, 265.004, 265.144, 266.001, 266.147], [29010.0, 27760.1, 29568.1, 167216.0, 39370.8, 38309.0, 39471.6, 645750.0, 49266.0, 46427.2, 45515.6, 57967.7, 300155.0, 84979.5, 711409.0, 195992.0, 40456.2, 33029.2, 180477.0, 603767.0, 43204.5, 40378.6, 44810.5, 158582.0, 931149.0, 44429.4, 196138.0, 187344.0, 167356.0, 177652.0, 82705.6, 478177.0, 46386.5, 45216.6, 318900.0, 39201.9, 49997.6, 74220.8, 416970.0, 36171.9, 170908.0, 1427810.0, 242575.0, 63521.3, 37393.1, 54715.8, 272614.0, 762252.0, 58371.3, 149128.0, 151644.0, 73775.9, 2054700.0, 141391.0, 133157.0, 807501.0, 40208.8, 2289010.0, 249204.0, 143471.0, 1034160.0, 352430.0, 256801.0, 45072.8, 906088.0, 47708.1, 1400500.0, 2653990.0, 261987.0, 743727.0, 4476310.0, 449093.0, 359601.0, 1200190.0, 859505.0, 153468.0, 71894.1]]",4,265.143,"positive",null,"cid",0,null,null,"C15H20O4",264.13615912,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1",null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6748862,"('nist', '1175397')",265,8098846,4,0.594085529024,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1175397,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6748862,"('nist', '1175398')",265,8098846,10,0.575803920057,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1175398,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6748862,"('nist', '1166323')",265,8098846,68,0.524020703915,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1166323,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6748862,"('nist', '1166322')",265,8098846,42,0.518744530772,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1166322,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6748862,"('nist', '1166324')",265,8098846,78,0.515347468631,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1166324,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6748862,"('nist', '1166321')",265,8098846,10,0.531077480625,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1166321,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6748862,"('nist', '1175400')",265,8098846,32,0.570872909541,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1175400,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6748862,"('nist', '1107788')",265,8098846,5,0.601194014138,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1107788,".gamma.-CEHC",null,3,265.1434,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C15H20O4",264.13616,"VMJQLPNCUPGMNQ-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)","CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6720494,"('metatlas', '59e0a5686e9a4079865b7fb31988eae6')",265,22350010,47,0.511618920666,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","metatlas","59e0a5686e9a4079865b7fb31988eae6","ABSCISIC ACID","[[52.0741, 60.3828, 64.5257, 69.0343, 70.44, 75.275, 81.0704, 83.05, 93.0702, 95.0496, 95.0867, 107.086, 109.029, 109.065, 111.045, 113.06, 113.067, 117.882, 119.086, 121.065, 123.081, 125.059, 131.086, 133.102, 135.081, 135.091, 137.06, 137.096, 145.065, 147.081, 149.06, 149.097, 150.104, 151.076, 153.091, 153.337, 155.107, 159.081, 159.117, 160.089, 161.096, 163.076, 163.112, 165.091, 170.11, 173.06, 173.097, 173.133, 181.086, 183.117, 185.133, 186.104, 187.112, 188.115, 189.091, 191.071, 192.073, 201.128, 202.131, 203.143, 205.123, 209.082, 211.112, 212.909, 219.138, 220.142, 223.977, 229.123, 230.127, 241.988, 247.133, 248.137, 256.004, 265.004, 265.144, 266.001, 266.147], [29010.0, 27760.1, 29568.1, 167216.0, 39370.8, 38309.0, 39471.6, 645750.0, 49266.0, 46427.2, 45515.6, 57967.7, 300155.0, 84979.5, 711409.0, 195992.0, 40456.2, 33029.2, 180477.0, 603767.0, 43204.5, 40378.6, 44810.5, 158582.0, 931149.0, 44429.4, 196138.0, 187344.0, 167356.0, 177652.0, 82705.6, 478177.0, 46386.5, 45216.6, 318900.0, 39201.9, 49997.6, 74220.8, 416970.0, 36171.9, 170908.0, 1427810.0, 242575.0, 63521.3, 37393.1, 54715.8, 272614.0, 762252.0, 58371.3, 149128.0, 151644.0, 73775.9, 2054700.0, 141391.0, 133157.0, 807501.0, 40208.8, 2289010.0, 249204.0, 143471.0, 1034160.0, 352430.0, 256801.0, 45072.8, 906088.0, 47708.1, 1400500.0, 2653990.0, 261987.0, 743727.0, 4476310.0, 449093.0, 359601.0, 1200190.0, 859505.0, 153468.0, 71894.1]]",4,265.143,"positive",null,"cid",0,null,null,"C15H20O4",264.13615912,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1",null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6720494,"('nist', '1175397')",265,22350010,4,0.688700405548,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1175397,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6720494,"('nist', '1107791')",265,22350010,6,0.535929453981,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1107791,".gamma.-CEHC",null,3,265.1434,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C15H20O4",264.13616,"VMJQLPNCUPGMNQ-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)","CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6720494,"('nist', '1107791')",265,22350010,6,0.535929453981,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1107791,".gamma.-CEHC",null,3,265.1434,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C15H20O4",264.13616,"VMJQLPNCUPGMNQ-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)","CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O",88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6720494,"('nist', '1166323')",265,22350010,62,0.530221767625,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1166323,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6720494,"('nist', '1166323')",265,22350010,62,0.530221767625,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1166323,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6720494,"('nist', '1107789')",265,22350010,5,0.669560740977,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1107789,".gamma.-CEHC",null,3,265.1434,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C15H20O4",264.13616,"VMJQLPNCUPGMNQ-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)","CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6720494,"('nist', '1107789')",265,22350010,5,0.669560740977,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1107789,".gamma.-CEHC",null,3,265.1434,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C15H20O4",264.13616,"VMJQLPNCUPGMNQ-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)","CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O",88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6720494,"('nist', '1166322')",265,22350010,40,0.531870749706,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1166322,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6720494,"('nist', '1166322')",265,22350010,40,0.531870749706,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1166322,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6720494,"('nist', '1175399')",265,22350010,20,0.637421668195,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1175399,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6720494,"('nist', '1175399')",265,22350010,20,0.637421668195,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1175399,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6720494,"('nist', '1166324')",265,22350010,66,0.514079265534,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1166324,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6720494,"('nist', '1166324')",265,22350010,66,0.514079265534,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1166324,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6720494,"('nist', '1166321')",265,22350010,10,0.582829871481,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1166321,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6720494,"('nist', '1166321')",265,22350010,10,0.582829871481,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1166321,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6720494,"('nist', '1175400')",265,22350010,31,0.594108401316,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1175400,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6720494,"('nist', '1175400')",265,22350010,31,0.594108401316,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1175400,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6720494,"('nist', '1107788')",265,22350010,5,0.698736037107,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1107788,".gamma.-CEHC",null,3,265.1434,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C15H20O4",264.13616,"VMJQLPNCUPGMNQ-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)","CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6720494,"('nist', '1107788')",265,22350010,5,0.698736037107,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1107788,".gamma.-CEHC",null,3,265.1434,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C15H20O4",264.13616,"VMJQLPNCUPGMNQ-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)","CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O",88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[2.559249,"('mona', 'MSJ00004')",265,4822179.5,5,0.590897963302,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","mona","MSJ00004","Feruloylputrescine","[[114.0914, 115.0891, 145.0276, 152.0697, 177.0546, 178.0574, 206.1163, 207.1179, 248.126, 249.1297], [12.571697, 3.265278, 10.887528, 9.971824, 100.0, 7.463317, 15.663691, 1.584887, 42.81193, 5.663931]]",4,265.15576,"positive","[M+H]+",null,1.2,null,"LC-ESI-ITTOF","C14H20N2O3",264.1473925,"SFUVCMKSYKHYLD-FNORWQNLSA-N","InChI=1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)/b7-5+","[H]OC(=NC([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])=C([H])C1=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C1[H]",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[2.559249,"('mona', 'MSJ00004')",265,4822179.5,5,0.590897963302,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","mona","MSJ00004","Feruloylputrescine","[[114.0914, 115.0891, 145.0276, 152.0697, 177.0546, 178.0574, 206.1163, 207.1179, 248.126, 249.1297], [12.571697, 3.265278, 10.887528, 9.971824, 100.0, 7.463317, 15.663691, 1.584887, 42.81193, 5.663931]]",4,265.15576,"positive","[M+H]+",null,1.2,null,"LC-ESI-ITTOF","C14H20N2O3",264.1473925,"SFUVCMKSYKHYLD-FNORWQNLSA-N","InChI=1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)/b7-5+","[H]OC(=NC([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])=C([H])C1=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C1[H]",88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6608178,"('metatlas', '59e0a5686e9a4079865b7fb31988eae6')",265,6748152,52,0.56435754213,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","metatlas","59e0a5686e9a4079865b7fb31988eae6","ABSCISIC ACID","[[52.0741, 60.3828, 64.5257, 69.0343, 70.44, 75.275, 81.0704, 83.05, 93.0702, 95.0496, 95.0867, 107.086, 109.029, 109.065, 111.045, 113.06, 113.067, 117.882, 119.086, 121.065, 123.081, 125.059, 131.086, 133.102, 135.081, 135.091, 137.06, 137.096, 145.065, 147.081, 149.06, 149.097, 150.104, 151.076, 153.091, 153.337, 155.107, 159.081, 159.117, 160.089, 161.096, 163.076, 163.112, 165.091, 170.11, 173.06, 173.097, 173.133, 181.086, 183.117, 185.133, 186.104, 187.112, 188.115, 189.091, 191.071, 192.073, 201.128, 202.131, 203.143, 205.123, 209.082, 211.112, 212.909, 219.138, 220.142, 223.977, 229.123, 230.127, 241.988, 247.133, 248.137, 256.004, 265.004, 265.144, 266.001, 266.147], [29010.0, 27760.1, 29568.1, 167216.0, 39370.8, 38309.0, 39471.6, 645750.0, 49266.0, 46427.2, 45515.6, 57967.7, 300155.0, 84979.5, 711409.0, 195992.0, 40456.2, 33029.2, 180477.0, 603767.0, 43204.5, 40378.6, 44810.5, 158582.0, 931149.0, 44429.4, 196138.0, 187344.0, 167356.0, 177652.0, 82705.6, 478177.0, 46386.5, 45216.6, 318900.0, 39201.9, 49997.6, 74220.8, 416970.0, 36171.9, 170908.0, 1427810.0, 242575.0, 63521.3, 37393.1, 54715.8, 272614.0, 762252.0, 58371.3, 149128.0, 151644.0, 73775.9, 2054700.0, 141391.0, 133157.0, 807501.0, 40208.8, 2289010.0, 249204.0, 143471.0, 1034160.0, 352430.0, 256801.0, 45072.8, 906088.0, 47708.1, 1400500.0, 2653990.0, 261987.0, 743727.0, 4476310.0, 449093.0, 359601.0, 1200190.0, 859505.0, 153468.0, 71894.1]]",4,265.143,"positive",null,"cid",0,null,null,"C15H20O4",264.13615912,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1",null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6608178,"('nist', '1107790')",265,6748152,5,0.61395088402,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1107790,".gamma.-CEHC",null,3,265.1434,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C15H20O4",264.13616,"VMJQLPNCUPGMNQ-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)","CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O",88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6608178,"('nist', '1175397')",265,6748152,4,0.680413886557,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1175397,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6608178,"('nist', '1175397')",265,6748152,4,0.680413886557,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1175397,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6608178,"('nist', '1175398')",265,6748152,11,0.650980056098,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1175398,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6608178,"('nist', '1175398')",265,6748152,11,0.650980056098,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1175398,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6608178,"('nist', '1166325')",265,6748152,100,0.502588510698,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1166325,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",26,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6608178,"('nist', '1166325')",265,6748152,100,0.502588510698,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1166325,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",26,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6608178,"('nist', '1107791')",265,6748152,6,0.522112440672,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1107791,".gamma.-CEHC",null,3,265.1434,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C15H20O4",264.13616,"VMJQLPNCUPGMNQ-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)","CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6608178,"('nist', '1166323')",265,6748152,79,0.574822555727,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1166323,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6608178,"('nist', '1107789')",265,6748152,5,0.660948968867,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1107789,".gamma.-CEHC",null,3,265.1434,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C15H20O4",264.13616,"VMJQLPNCUPGMNQ-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)","CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6608178,"('nist', '1175401')",265,6748152,43,0.524570450999,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1175401,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",26,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6608178,"('nist', '1166322')",265,6748152,46,0.57999429424,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1166322,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6608178,"('nist', '1166322')",265,6748152,46,0.57999429424,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1166322,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6608178,"('nist', '1175399')",265,6748152,22,0.659657712,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1175399,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6608178,"('nist', '1175399')",265,6748152,22,0.659657712,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1175399,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6608178,"('nist', '1166324')",265,6748152,93,0.565906888557,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1166324,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6608178,"('nist', '1166321')",265,6748152,12,0.594109627906,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1166321,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6608178,"('nist', '1175400')",265,6748152,35,0.614317060958,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1175400,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6608178,"('nist', '1107788')",265,6748152,5,0.682684649713,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1107788,".gamma.-CEHC",null,3,265.1434,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C15H20O4",264.13616,"VMJQLPNCUPGMNQ-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)","CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6820763,"('metatlas', '59e0a5686e9a4079865b7fb31988eae6')",265,9367801,48,0.508621976611,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","metatlas","59e0a5686e9a4079865b7fb31988eae6","ABSCISIC ACID","[[52.0741, 60.3828, 64.5257, 69.0343, 70.44, 75.275, 81.0704, 83.05, 93.0702, 95.0496, 95.0867, 107.086, 109.029, 109.065, 111.045, 113.06, 113.067, 117.882, 119.086, 121.065, 123.081, 125.059, 131.086, 133.102, 135.081, 135.091, 137.06, 137.096, 145.065, 147.081, 149.06, 149.097, 150.104, 151.076, 153.091, 153.337, 155.107, 159.081, 159.117, 160.089, 161.096, 163.076, 163.112, 165.091, 170.11, 173.06, 173.097, 173.133, 181.086, 183.117, 185.133, 186.104, 187.112, 188.115, 189.091, 191.071, 192.073, 201.128, 202.131, 203.143, 205.123, 209.082, 211.112, 212.909, 219.138, 220.142, 223.977, 229.123, 230.127, 241.988, 247.133, 248.137, 256.004, 265.004, 265.144, 266.001, 266.147], [29010.0, 27760.1, 29568.1, 167216.0, 39370.8, 38309.0, 39471.6, 645750.0, 49266.0, 46427.2, 45515.6, 57967.7, 300155.0, 84979.5, 711409.0, 195992.0, 40456.2, 33029.2, 180477.0, 603767.0, 43204.5, 40378.6, 44810.5, 158582.0, 931149.0, 44429.4, 196138.0, 187344.0, 167356.0, 177652.0, 82705.6, 478177.0, 46386.5, 45216.6, 318900.0, 39201.9, 49997.6, 74220.8, 416970.0, 36171.9, 170908.0, 1427810.0, 242575.0, 63521.3, 37393.1, 54715.8, 272614.0, 762252.0, 58371.3, 149128.0, 151644.0, 73775.9, 2054700.0, 141391.0, 133157.0, 807501.0, 40208.8, 2289010.0, 249204.0, 143471.0, 1034160.0, 352430.0, 256801.0, 45072.8, 906088.0, 47708.1, 1400500.0, 2653990.0, 261987.0, 743727.0, 4476310.0, 449093.0, 359601.0, 1200190.0, 859505.0, 153468.0, 71894.1]]",4,265.143,"positive",null,"cid",0,null,null,"C15H20O4",264.13615912,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1",null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6820763,"('nist', '1175397')",265,9367801,4,0.688774854387,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1175397,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6820763,"('nist', '1175398')",265,9367801,10,0.670371398698,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1175398,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6820763,"('nist', '1107791')",265,9367801,7,0.533145918555,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1107791,".gamma.-CEHC",null,3,265.1434,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C15H20O4",264.13616,"VMJQLPNCUPGMNQ-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)","CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6820763,"('nist', '1166323')",265,9367801,63,0.526221087472,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1166323,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6820763,"('nist', '1166323')",265,9367801,63,0.526221087472,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1166323,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
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[3.6820763,"('nist', '1166322')",265,9367801,42,0.544868866393,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1166322,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6820763,"('nist', '1166322')",265,9367801,42,0.544868866393,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1166322,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6820763,"('nist', '1175399')",265,9367801,19,0.648387253267,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1175399,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6820763,"('nist', '1175399')",265,9367801,19,0.648387253267,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1175399,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6820763,"('nist', '1166324')",265,9367801,68,0.517945715579,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1166324,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6820763,"('nist', '1166324')",265,9367801,68,0.517945715579,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1166324,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6820763,"('nist', '1166321')",265,9367801,10,0.59064267556,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1166321,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6820763,"('nist', '1166321')",265,9367801,10,0.59064267556,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1166321,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6820763,"('nist', '1175400')",265,9367801,30,0.616038591459,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1175400,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6820763,"('nist', '1175400')",265,9367801,30,0.616038591459,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1175400,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6820763,"('nist', '1107788')",265,9367801,6,0.685897556137,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1107788,".gamma.-CEHC",null,3,265.1434,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C15H20O4",264.13616,"VMJQLPNCUPGMNQ-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)","CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6820763,"('nist', '1107788')",265,9367801,6,0.685897556137,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1107788,".gamma.-CEHC",null,3,265.1434,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C15H20O4",264.13616,"VMJQLPNCUPGMNQ-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)","CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O",88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[2.5520431,"('mona', 'MSJ00004')",265,4642451.5,6,0.585581601871,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","mona","MSJ00004","Feruloylputrescine","[[114.0914, 115.0891, 145.0276, 152.0697, 177.0546, 178.0574, 206.1163, 207.1179, 248.126, 249.1297], [12.571697, 3.265278, 10.887528, 9.971824, 100.0, 7.463317, 15.663691, 1.584887, 42.81193, 5.663931]]",4,265.15576,"positive","[M+H]+",null,1.2,null,"LC-ESI-ITTOF","C14H20N2O3",264.1473925,"SFUVCMKSYKHYLD-FNORWQNLSA-N","InChI=1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)/b7-5+","[H]OC(=NC([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])=C([H])C1=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C1[H]",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[2.5520431,"('mona', 'MSJ00004')",265,4642451.5,6,0.585581601871,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","mona","MSJ00004","Feruloylputrescine","[[114.0914, 115.0891, 145.0276, 152.0697, 177.0546, 178.0574, 206.1163, 207.1179, 248.126, 249.1297], [12.571697, 3.265278, 10.887528, 9.971824, 100.0, 7.463317, 15.663691, 1.584887, 42.81193, 5.663931]]",4,265.15576,"positive","[M+H]+",null,1.2,null,"LC-ESI-ITTOF","C14H20N2O3",264.1473925,"SFUVCMKSYKHYLD-FNORWQNLSA-N","InChI=1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)/b7-5+","[H]OC(=NC([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])=C([H])C1=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C1[H]",88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6852493,"('metatlas', '59e0a5686e9a4079865b7fb31988eae6')",265,4334595,42,0.525027917851,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","metatlas","59e0a5686e9a4079865b7fb31988eae6","ABSCISIC ACID","[[52.0741, 60.3828, 64.5257, 69.0343, 70.44, 75.275, 81.0704, 83.05, 93.0702, 95.0496, 95.0867, 107.086, 109.029, 109.065, 111.045, 113.06, 113.067, 117.882, 119.086, 121.065, 123.081, 125.059, 131.086, 133.102, 135.081, 135.091, 137.06, 137.096, 145.065, 147.081, 149.06, 149.097, 150.104, 151.076, 153.091, 153.337, 155.107, 159.081, 159.117, 160.089, 161.096, 163.076, 163.112, 165.091, 170.11, 173.06, 173.097, 173.133, 181.086, 183.117, 185.133, 186.104, 187.112, 188.115, 189.091, 191.071, 192.073, 201.128, 202.131, 203.143, 205.123, 209.082, 211.112, 212.909, 219.138, 220.142, 223.977, 229.123, 230.127, 241.988, 247.133, 248.137, 256.004, 265.004, 265.144, 266.001, 266.147], [29010.0, 27760.1, 29568.1, 167216.0, 39370.8, 38309.0, 39471.6, 645750.0, 49266.0, 46427.2, 45515.6, 57967.7, 300155.0, 84979.5, 711409.0, 195992.0, 40456.2, 33029.2, 180477.0, 603767.0, 43204.5, 40378.6, 44810.5, 158582.0, 931149.0, 44429.4, 196138.0, 187344.0, 167356.0, 177652.0, 82705.6, 478177.0, 46386.5, 45216.6, 318900.0, 39201.9, 49997.6, 74220.8, 416970.0, 36171.9, 170908.0, 1427810.0, 242575.0, 63521.3, 37393.1, 54715.8, 272614.0, 762252.0, 58371.3, 149128.0, 151644.0, 73775.9, 2054700.0, 141391.0, 133157.0, 807501.0, 40208.8, 2289010.0, 249204.0, 143471.0, 1034160.0, 352430.0, 256801.0, 45072.8, 906088.0, 47708.1, 1400500.0, 2653990.0, 261987.0, 743727.0, 4476310.0, 449093.0, 359601.0, 1200190.0, 859505.0, 153468.0, 71894.1]]",4,265.143,"positive",null,"cid",0,null,null,"C15H20O4",264.13615912,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1",null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6852493,"('nist', '1175397')",265,4334595,4,0.690519438519,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1175397,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6852493,"('nist', '1175398')",265,4334595,10,0.655824565204,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1175398,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6852493,"('nist', '1107791')",265,4334595,6,0.531673741857,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1107791,".gamma.-CEHC",null,3,265.1434,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C15H20O4",264.13616,"VMJQLPNCUPGMNQ-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)","CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6852493,"('nist', '1166323')",265,4334595,57,0.548785952208,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1166323,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6852493,"('nist', '1166322')",265,4334595,38,0.544751692836,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1166322,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6852493,"('nist', '1166322')",265,4334595,38,0.544751692836,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1166322,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6852493,"('nist', '1175399')",265,4334595,19,0.639706346055,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1175399,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6852493,"('nist', '1166324')",265,4334595,62,0.525323135635,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1166324,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6852493,"('nist', '1166324')",265,4334595,62,0.525323135635,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1166324,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6852493,"('nist', '1166321')",265,4334595,9,0.595849257737,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1166321,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6852493,"('nist', '1166321')",265,4334595,9,0.595849257737,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1166321,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6852493,"('nist', '1175400')",265,4334595,25,0.597969454067,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1175400,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6852493,"('nist', '1175400')",265,4334595,25,0.597969454067,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1175400,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6852493,"('nist', '1107788')",265,4334595,5,0.694798339221,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1107788,".gamma.-CEHC",null,3,265.1434,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C15H20O4",264.13616,"VMJQLPNCUPGMNQ-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)","CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6852493,"('nist', '1107788')",265,4334595,5,0.694798339221,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_32_MaizeRoot-WT-NoDrought_E_MeOH__102040eV_80to1200_S1_Run62_spectral_hits.csv.gz","nist",1107788,".gamma.-CEHC",null,3,265.1434,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C15H20O4",264.13616,"VMJQLPNCUPGMNQ-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)","CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O",88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[2.542437,"('mona', 'MSJ00004')",265,14496834,6,0.544586667037,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","mona","MSJ00004","Feruloylputrescine","[[114.0914, 115.0891, 145.0276, 152.0697, 177.0546, 178.0574, 206.1163, 207.1179, 248.126, 249.1297], [12.571697, 3.265278, 10.887528, 9.971824, 100.0, 7.463317, 15.663691, 1.584887, 42.81193, 5.663931]]",4,265.15576,"positive","[M+H]+",null,1.2,null,"LC-ESI-ITTOF","C14H20N2O3",264.1473925,"SFUVCMKSYKHYLD-FNORWQNLSA-N","InChI=1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)/b7-5+","[H]OC(=NC([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])=C([H])C1=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C1[H]",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[2.542437,"('mona', 'MSJ00004')",265,14496834,6,0.544586667037,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","mona","MSJ00004","Feruloylputrescine","[[114.0914, 115.0891, 145.0276, 152.0697, 177.0546, 178.0574, 206.1163, 207.1179, 248.126, 249.1297], [12.571697, 3.265278, 10.887528, 9.971824, 100.0, 7.463317, 15.663691, 1.584887, 42.81193, 5.663931]]",4,265.15576,"positive","[M+H]+",null,1.2,null,"LC-ESI-ITTOF","C14H20N2O3",264.1473925,"SFUVCMKSYKHYLD-FNORWQNLSA-N","InChI=1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)/b7-5+","[H]OC(=NC([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])=C([H])C1=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C1[H]",88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6812501,"('metatlas', '59e0a5686e9a4079865b7fb31988eae6')",265,9200450,45,0.53345432911,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","metatlas","59e0a5686e9a4079865b7fb31988eae6","ABSCISIC ACID","[[52.0741, 60.3828, 64.5257, 69.0343, 70.44, 75.275, 81.0704, 83.05, 93.0702, 95.0496, 95.0867, 107.086, 109.029, 109.065, 111.045, 113.06, 113.067, 117.882, 119.086, 121.065, 123.081, 125.059, 131.086, 133.102, 135.081, 135.091, 137.06, 137.096, 145.065, 147.081, 149.06, 149.097, 150.104, 151.076, 153.091, 153.337, 155.107, 159.081, 159.117, 160.089, 161.096, 163.076, 163.112, 165.091, 170.11, 173.06, 173.097, 173.133, 181.086, 183.117, 185.133, 186.104, 187.112, 188.115, 189.091, 191.071, 192.073, 201.128, 202.131, 203.143, 205.123, 209.082, 211.112, 212.909, 219.138, 220.142, 223.977, 229.123, 230.127, 241.988, 247.133, 248.137, 256.004, 265.004, 265.144, 266.001, 266.147], [29010.0, 27760.1, 29568.1, 167216.0, 39370.8, 38309.0, 39471.6, 645750.0, 49266.0, 46427.2, 45515.6, 57967.7, 300155.0, 84979.5, 711409.0, 195992.0, 40456.2, 33029.2, 180477.0, 603767.0, 43204.5, 40378.6, 44810.5, 158582.0, 931149.0, 44429.4, 196138.0, 187344.0, 167356.0, 177652.0, 82705.6, 478177.0, 46386.5, 45216.6, 318900.0, 39201.9, 49997.6, 74220.8, 416970.0, 36171.9, 170908.0, 1427810.0, 242575.0, 63521.3, 37393.1, 54715.8, 272614.0, 762252.0, 58371.3, 149128.0, 151644.0, 73775.9, 2054700.0, 141391.0, 133157.0, 807501.0, 40208.8, 2289010.0, 249204.0, 143471.0, 1034160.0, 352430.0, 256801.0, 45072.8, 906088.0, 47708.1, 1400500.0, 2653990.0, 261987.0, 743727.0, 4476310.0, 449093.0, 359601.0, 1200190.0, 859505.0, 153468.0, 71894.1]]",4,265.143,"positive",null,"cid",0,null,null,"C15H20O4",264.13615912,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1",null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6812501,"('nist', '1107790')",265,9200450,6,0.609805007573,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1107790,".gamma.-CEHC",null,3,265.1434,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C15H20O4",264.13616,"VMJQLPNCUPGMNQ-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)","CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O",88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6812501,"('nist', '1175397')",265,9200450,4,0.687657761999,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1175397,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6852377,"('metatlas', '59e0a5686e9a4079865b7fb31988eae6')",265,5181701,45,0.509153745758,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","metatlas","59e0a5686e9a4079865b7fb31988eae6","ABSCISIC ACID","[[52.0741, 60.3828, 64.5257, 69.0343, 70.44, 75.275, 81.0704, 83.05, 93.0702, 95.0496, 95.0867, 107.086, 109.029, 109.065, 111.045, 113.06, 113.067, 117.882, 119.086, 121.065, 123.081, 125.059, 131.086, 133.102, 135.081, 135.091, 137.06, 137.096, 145.065, 147.081, 149.06, 149.097, 150.104, 151.076, 153.091, 153.337, 155.107, 159.081, 159.117, 160.089, 161.096, 163.076, 163.112, 165.091, 170.11, 173.06, 173.097, 173.133, 181.086, 183.117, 185.133, 186.104, 187.112, 188.115, 189.091, 191.071, 192.073, 201.128, 202.131, 203.143, 205.123, 209.082, 211.112, 212.909, 219.138, 220.142, 223.977, 229.123, 230.127, 241.988, 247.133, 248.137, 256.004, 265.004, 265.144, 266.001, 266.147], [29010.0, 27760.1, 29568.1, 167216.0, 39370.8, 38309.0, 39471.6, 645750.0, 49266.0, 46427.2, 45515.6, 57967.7, 300155.0, 84979.5, 711409.0, 195992.0, 40456.2, 33029.2, 180477.0, 603767.0, 43204.5, 40378.6, 44810.5, 158582.0, 931149.0, 44429.4, 196138.0, 187344.0, 167356.0, 177652.0, 82705.6, 478177.0, 46386.5, 45216.6, 318900.0, 39201.9, 49997.6, 74220.8, 416970.0, 36171.9, 170908.0, 1427810.0, 242575.0, 63521.3, 37393.1, 54715.8, 272614.0, 762252.0, 58371.3, 149128.0, 151644.0, 73775.9, 2054700.0, 141391.0, 133157.0, 807501.0, 40208.8, 2289010.0, 249204.0, 143471.0, 1034160.0, 352430.0, 256801.0, 45072.8, 906088.0, 47708.1, 1400500.0, 2653990.0, 261987.0, 743727.0, 4476310.0, 449093.0, 359601.0, 1200190.0, 859505.0, 153468.0, 71894.1]]",4,265.143,"positive",null,"cid",0,null,null,"C15H20O4",264.13615912,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1",null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6852377,"('nist', '1175397')",265,5181701,4,0.692711931703,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1175397,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6852377,"('nist', '1175397')",265,5181701,4,0.692711931703,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1175397,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6852377,"('nist', '1175398')",265,5181701,10,0.678063618162,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1175398,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6852377,"('nist', '1175398')",265,5181701,10,0.678063618162,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1175398,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6852377,"('nist', '1107791')",265,5181701,8,0.534824773308,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1107791,".gamma.-CEHC",null,3,265.1434,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C15H20O4",264.13616,"VMJQLPNCUPGMNQ-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)","CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6852377,"('nist', '1107791')",265,5181701,8,0.534824773308,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1107791,".gamma.-CEHC",null,3,265.1434,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C15H20O4",264.13616,"VMJQLPNCUPGMNQ-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)","CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O",88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6852377,"('nist', '1166323')",265,5181701,65,0.546616131931,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1166323,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6852377,"('nist', '1166323')",265,5181701,65,0.546616131931,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1166323,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6852377,"('nist', '1107789')",265,5181701,7,0.65358313396,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1107789,".gamma.-CEHC",null,3,265.1434,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C15H20O4",264.13616,"VMJQLPNCUPGMNQ-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)","CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6852377,"('nist', '1166322')",265,5181701,42,0.548805361545,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1166322,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6852377,"('nist', '1175399')",265,5181701,19,0.647051972639,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1175399,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6852377,"('nist', '1175400')",265,5181701,31,0.621836329038,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1175400,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[2.4536837,"('mona', 'MSJ00004')",265,4423149.5,6,0.515600328632,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","mona","MSJ00004","Feruloylputrescine","[[114.0914, 115.0891, 145.0276, 152.0697, 177.0546, 178.0574, 206.1163, 207.1179, 248.126, 249.1297], [12.571697, 3.265278, 10.887528, 9.971824, 100.0, 7.463317, 15.663691, 1.584887, 42.81193, 5.663931]]",4,265.15576,"positive","[M+H]+",null,1.2,null,"LC-ESI-ITTOF","C14H20N2O3",264.1473925,"SFUVCMKSYKHYLD-FNORWQNLSA-N","InChI=1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)/b7-5+","[H]OC(=NC([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])=C([H])C1=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C1[H]",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[2.5925086,"('nist', '1166333')",265,3520068,77,0.511796386546,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1166333,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[2.5925086,"('nist', '1166324')",265,3520068,86,0.503157396837,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_37_OtherRoot-Oth-Oth_A_MeOH__205060eV_80to1200_S1_Run81_spectral_hits.csv.gz","nist",1166324,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6786573,"('metatlas', '59e0a5686e9a4079865b7fb31988eae6')",265,2639723.5,36,0.518443463538,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","metatlas","59e0a5686e9a4079865b7fb31988eae6","ABSCISIC ACID","[[52.0741, 60.3828, 64.5257, 69.0343, 70.44, 75.275, 81.0704, 83.05, 93.0702, 95.0496, 95.0867, 107.086, 109.029, 109.065, 111.045, 113.06, 113.067, 117.882, 119.086, 121.065, 123.081, 125.059, 131.086, 133.102, 135.081, 135.091, 137.06, 137.096, 145.065, 147.081, 149.06, 149.097, 150.104, 151.076, 153.091, 153.337, 155.107, 159.081, 159.117, 160.089, 161.096, 163.076, 163.112, 165.091, 170.11, 173.06, 173.097, 173.133, 181.086, 183.117, 185.133, 186.104, 187.112, 188.115, 189.091, 191.071, 192.073, 201.128, 202.131, 203.143, 205.123, 209.082, 211.112, 212.909, 219.138, 220.142, 223.977, 229.123, 230.127, 241.988, 247.133, 248.137, 256.004, 265.004, 265.144, 266.001, 266.147], [29010.0, 27760.1, 29568.1, 167216.0, 39370.8, 38309.0, 39471.6, 645750.0, 49266.0, 46427.2, 45515.6, 57967.7, 300155.0, 84979.5, 711409.0, 195992.0, 40456.2, 33029.2, 180477.0, 603767.0, 43204.5, 40378.6, 44810.5, 158582.0, 931149.0, 44429.4, 196138.0, 187344.0, 167356.0, 177652.0, 82705.6, 478177.0, 46386.5, 45216.6, 318900.0, 39201.9, 49997.6, 74220.8, 416970.0, 36171.9, 170908.0, 1427810.0, 242575.0, 63521.3, 37393.1, 54715.8, 272614.0, 762252.0, 58371.3, 149128.0, 151644.0, 73775.9, 2054700.0, 141391.0, 133157.0, 807501.0, 40208.8, 2289010.0, 249204.0, 143471.0, 1034160.0, 352430.0, 256801.0, 45072.8, 906088.0, 47708.1, 1400500.0, 2653990.0, 261987.0, 743727.0, 4476310.0, 449093.0, 359601.0, 1200190.0, 859505.0, 153468.0, 71894.1]]",4,265.143,"positive",null,"cid",0,null,null,"C15H20O4",264.13615912,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1",null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6786573,"('nist', '1175397')",265,2639723.5,3,0.676054462755,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1175397,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6786573,"('nist', '1175398')",265,2639723.5,7,0.662736649109,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1175398,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6786573,"('nist', '1166323')",265,2639723.5,46,0.556999965717,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1166323,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6786573,"('nist', '1107789')",265,2639723.5,4,0.660898297396,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1107789,".gamma.-CEHC",null,3,265.1434,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C15H20O4",264.13616,"VMJQLPNCUPGMNQ-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)","CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O",88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6786573,"('nist', '1166322')",265,2639723.5,34,0.584727745543,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1166322,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6786573,"('nist', '1166322')",265,2639723.5,34,0.584727745543,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1166322,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6786573,"('nist', '1175399')",265,2639723.5,16,0.628783092756,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1175399,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6786573,"('nist', '1166324')",265,2639723.5,48,0.544009730703,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1166324,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6786573,"('nist', '1166321')",265,2639723.5,7,0.604222419927,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1166321,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6786573,"('nist', '1175400')",265,2639723.5,20,0.577199349936,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1175400,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.7828247,"('nist', '1175399')",265,43648256,19,0.533126012222,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1175399,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.7828247,"('nist', '1166321')",265,43648256,9,0.518768698127,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1166321,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.7828247,"('nist', '1175400')",265,43648256,26,0.500883975967,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1175400,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.9572556,"('nist', '1107788')",265,4690769.5,5,0.616600866912,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1107788,".gamma.-CEHC",null,3,265.1434,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C15H20O4",264.13616,"VMJQLPNCUPGMNQ-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)","CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.9572556,"('nist', '1107788')",265,4690769.5,5,0.616600866912,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1107788,".gamma.-CEHC",null,3,265.1434,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C15H20O4",264.13616,"VMJQLPNCUPGMNQ-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)","CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O",88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6664825,"('metatlas', '59e0a5686e9a4079865b7fb31988eae6')",265,9055221,49,0.538709961047,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","metatlas","59e0a5686e9a4079865b7fb31988eae6","ABSCISIC ACID","[[52.0741, 60.3828, 64.5257, 69.0343, 70.44, 75.275, 81.0704, 83.05, 93.0702, 95.0496, 95.0867, 107.086, 109.029, 109.065, 111.045, 113.06, 113.067, 117.882, 119.086, 121.065, 123.081, 125.059, 131.086, 133.102, 135.081, 135.091, 137.06, 137.096, 145.065, 147.081, 149.06, 149.097, 150.104, 151.076, 153.091, 153.337, 155.107, 159.081, 159.117, 160.089, 161.096, 163.076, 163.112, 165.091, 170.11, 173.06, 173.097, 173.133, 181.086, 183.117, 185.133, 186.104, 187.112, 188.115, 189.091, 191.071, 192.073, 201.128, 202.131, 203.143, 205.123, 209.082, 211.112, 212.909, 219.138, 220.142, 223.977, 229.123, 230.127, 241.988, 247.133, 248.137, 256.004, 265.004, 265.144, 266.001, 266.147], [29010.0, 27760.1, 29568.1, 167216.0, 39370.8, 38309.0, 39471.6, 645750.0, 49266.0, 46427.2, 45515.6, 57967.7, 300155.0, 84979.5, 711409.0, 195992.0, 40456.2, 33029.2, 180477.0, 603767.0, 43204.5, 40378.6, 44810.5, 158582.0, 931149.0, 44429.4, 196138.0, 187344.0, 167356.0, 177652.0, 82705.6, 478177.0, 46386.5, 45216.6, 318900.0, 39201.9, 49997.6, 74220.8, 416970.0, 36171.9, 170908.0, 1427810.0, 242575.0, 63521.3, 37393.1, 54715.8, 272614.0, 762252.0, 58371.3, 149128.0, 151644.0, 73775.9, 2054700.0, 141391.0, 133157.0, 807501.0, 40208.8, 2289010.0, 249204.0, 143471.0, 1034160.0, 352430.0, 256801.0, 45072.8, 906088.0, 47708.1, 1400500.0, 2653990.0, 261987.0, 743727.0, 4476310.0, 449093.0, 359601.0, 1200190.0, 859505.0, 153468.0, 71894.1]]",4,265.143,"positive",null,"cid",0,null,null,"C15H20O4",264.13615912,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1",null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6664825,"('nist', '1107790')",265,9055221,6,0.610845546617,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1107790,".gamma.-CEHC",null,3,265.1434,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C15H20O4",264.13616,"VMJQLPNCUPGMNQ-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)","CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O",88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6664825,"('nist', '1175397')",265,9055221,4,0.675900433725,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1175397,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6664825,"('nist', '1175397')",265,9055221,4,0.675900433725,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1175397,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6664825,"('nist', '1175398')",265,9055221,11,0.652624644858,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1175398,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6664825,"('nist', '1175398')",265,9055221,11,0.652624644858,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1175398,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6664825,"('nist', '1107791')",265,9055221,7,0.52392787493,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1107791,".gamma.-CEHC",null,3,265.1434,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C15H20O4",264.13616,"VMJQLPNCUPGMNQ-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)","CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6664825,"('nist', '1107791')",265,9055221,7,0.52392787493,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1107791,".gamma.-CEHC",null,3,265.1434,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C15H20O4",264.13616,"VMJQLPNCUPGMNQ-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)","CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O",88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6664825,"('nist', '1166323')",265,9055221,71,0.532362981306,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1166323,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6664825,"('nist', '1107789')",265,9055221,6,0.648950595994,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1107789,".gamma.-CEHC",null,3,265.1434,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C15H20O4",264.13616,"VMJQLPNCUPGMNQ-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)","CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6664825,"('nist', '1166322')",265,9055221,44,0.537871304456,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1166322,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6664825,"('nist', '1166322')",265,9055221,44,0.537871304456,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1166322,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6664825,"('nist', '1175399')",265,9055221,20,0.653855610976,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1175399,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6664825,"('nist', '1166324')",265,9055221,81,0.523172329373,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1166324,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6664825,"('nist', '1166321')",265,9055221,10,0.582490506197,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1166321,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6664825,"('nist', '1166321')",265,9055221,10,0.582490506197,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1166321,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6664825,"('nist', '1175400')",265,9055221,32,0.611403188471,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1175400,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6427421,"('nist', '1175397')",265,5281427.5,4,0.559165879012,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1175397,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6427421,"('nist', '1175398')",265,5281427.5,12,0.589354168396,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1175398,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6427421,"('nist', '1166325')",265,5281427.5,101,0.527628562703,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1166325,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",26,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6427421,"('nist', '1166323')",265,5281427.5,76,0.550838222407,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1166323,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6427421,"('nist', '1175401')",265,5281427.5,45,0.514794257676,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1175401,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",26,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
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[3.6427421,"('nist', '1166322')",265,5281427.5,42,0.529833491046,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1166322,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6427421,"('nist', '1166322')",265,5281427.5,42,0.529833491046,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1166322,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6427421,"('nist', '1175399')",265,5281427.5,21,0.602489412877,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1175399,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6427421,"('nist', '1175399')",265,5281427.5,21,0.602489412877,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1175399,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6427421,"('nist', '1166324')",265,5281427.5,92,0.565208646922,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1166324,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6427421,"('nist', '1166324')",265,5281427.5,92,0.565208646922,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1166324,"Artemisinin",null,4,265.1434,"positive","[M+H-H2O]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C15H22O5",282.146725,"BLUAFEHZUWYNDE-DFFGHCKCSA-N",null,null,88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6427421,"('nist', '1175400')",265,5281427.5,35,0.599539263126,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1175400,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6427421,"('nist', '1175400')",265,5281427.5,35,0.599539263126,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1175400,"(+-)-2-cis-4-trans-Abscisic acid",null,4,265.1434,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C15H20O4",264.13616,"JLIDBLDQVAYHNE-YKALOCIXSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C",88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[3.6427421,"('nist', '1107788')",265,5281427.5,6,0.5853546461,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1107788,".gamma.-CEHC",null,3,265.1434,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C15H20O4",264.13616,"VMJQLPNCUPGMNQ-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)","CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O",4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,265,10.69]
[3.6427421,"('nist', '1107788')",265,5281427.5,6,0.5853546461,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1107788,".gamma.-CEHC",null,3,265.1434,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C15H20O4",264.13616,"VMJQLPNCUPGMNQ-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)","CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O",88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,265,6.44]
[5.9403411,"('nist', '1138518')",335,4032077.5,3,0.638695207604,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1138518,"5(S),6(R),15(R)-Lipoxin A4",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"IXAQOQZEOGMIQS-XKBKCPIJSA-N","InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4+,7-5-,13-9-,14-10-/t17-,18-,19?/m1/s1","CCCCCC(C=CC=CC=CC=CC(C(CCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9403411,"('nist', '1207303')",335,4032077.5,3,0.511848919797,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1207303,"8-iso-15-Ketoprostaglandin F2.alpha.",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"LOLJEILMPWPILA-RLXHZABYSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17+,18-,19+/m0/s1","CCCCCC(=O)C=CC1C(CC(C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9403411,"('nist', '1132439')",335,4032077.5,4,0.805791955773,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1132439,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9403411,"('nist', '1132440')",335,4032077.5,5,0.57980131122,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1132440,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9403411,"('nist', '1133876')",335,4032077.5,3,0.735312249453,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1133876,"11,15-Dioxo-9S-hydroxy-5Z-prostenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"VSRXYLYXIXYEST-KZTWKYQFSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1","CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9403411,"('nist', '1135357')",335,4032077.5,3,0.735285334344,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1135357,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9403411,"('nist', '1135358')",335,4032077.5,3,0.505555696199,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1135358,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9403411,"('nist', '1132438')",335,4032077.5,3,0.92851391359,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1132438,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9403411,"('nist', '1139042')",335,4032077.5,4,0.522535478909,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1139042,"20-Carboxyarachidonic acid",null,4,335.2217,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"BGOJKUCHTMYINI-DTLRTWKJSA-N","InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10-","C(CCC(=O)O)CC=CCC=CCC=CCC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9403411,"('nist', '1138517')",335,4032077.5,3,0.770684632198,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1138517,"5(S),6(R),15(R)-Lipoxin A4",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"IXAQOQZEOGMIQS-XKBKCPIJSA-N","InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4+,7-5-,13-9-,14-10-/t17-,18-,19?/m1/s1","CCCCCC(C=CC=CC=CC=CC(C(CCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9403411,"('nist', '1218052')",335,4032077.5,3,0.623575152398,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1218052,"15-Deoxy-.DELTA.12,14-prostaglandin D2",null,4,335.2217,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"QUGBPWLPAUHDTI-CSKMZLCOSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+","CCCCCC=CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9403411,"('nist', '1219461')",335,4032077.5,3,0.643517477172,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_14_MaizeRoot-WT-NoDrought_C_MeOH__102040eV_80to1200_S1_Run37_spectral_hits.csv.gz","nist",1219461,".DELTA.12-Prostaglandin D2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"OBTVQKDILGZFPY-WBYUMCMISA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,13,15-16,18,21-22H,2-3,5-6,8-12,14H2,1H3,(H,24,25)/b7-4-,17-13+/t15-,16+,18-/m0/s1","CCCCCC(CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9505055,"('nist', '1138518')",335,17840234,5,0.644985828472,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1138518,"5(S),6(R),15(R)-Lipoxin A4",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"IXAQOQZEOGMIQS-XKBKCPIJSA-N","InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4+,7-5-,13-9-,14-10-/t17-,18-,19?/m1/s1","CCCCCC(C=CC=CC=CC=CC(C(CCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9505055,"('nist', '1218402')",335,17840234,6,0.633614059341,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1218402,"15-Ketoprostaglandin E1",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"VXPBDCBTMSKCKZ-XQHNHVHJSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,19-/m1/s1","CCCCCC(=O)C=CC1C(CC(=O)C1CCCCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9505055,"('nist', '1132439')",335,17840234,9,0.642717953955,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1132439,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9505055,"('nist', '1218496')",335,17840234,7,0.580762347062,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1218496,"11.beta.-Prostaglandin E2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"XEYBRNLFEZDVAW-YUOXZBOXSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19-/m0/s1","CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9505055,"('nist', '1132440')",335,17840234,9,0.539798673373,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1132440,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9505055,"('nist', '1133876')",335,17840234,7,0.598396779531,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1133876,"11,15-Dioxo-9S-hydroxy-5Z-prostenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"VSRXYLYXIXYEST-KZTWKYQFSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1","CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9505055,"('nist', '1135357')",335,17840234,8,0.640159014635,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1135357,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9505055,"('nist', '1132438')",335,17840234,4,0.820810450763,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1132438,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9505055,"('nist', '1139042')",335,17840234,8,0.501472986943,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1139042,"20-Carboxyarachidonic acid",null,4,335.2217,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"BGOJKUCHTMYINI-DTLRTWKJSA-N","InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10-","C(CCC(=O)O)CC=CCC=CCC=CCC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9505055,"('nist', '1218052')",335,17840234,5,0.608541745584,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1218052,"15-Deoxy-.DELTA.12,14-prostaglandin D2",null,4,335.2217,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"QUGBPWLPAUHDTI-CSKMZLCOSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+","CCCCCC=CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9505055,"('nist', '1219461')",335,17840234,6,0.698968295958,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1219461,".DELTA.12-Prostaglandin D2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"OBTVQKDILGZFPY-WBYUMCMISA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,13,15-16,18,21-22H,2-3,5-6,8-12,14H2,1H3,(H,24,25)/b7-4-,17-13+/t15-,16+,18-/m0/s1","CCCCCC(CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9505055,"('nist', '1139041')",335,17840234,4,0.693718964517,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_15_MaizeRoot-AN2-NoDrought_B_MeOH__205060eV_80to1200_S1_Run25_spectral_hits.csv.gz","nist",1139041,"20-Carboxyarachidonic acid",null,4,335.2217,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"BGOJKUCHTMYINI-DTLRTWKJSA-N","InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10-","C(CCC(=O)O)CC=CCC=CCC=CCC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9309266,"('nist', '1138518')",335,3337392.75,5,0.584395904828,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1138518,"5(S),6(R),15(R)-Lipoxin A4",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"IXAQOQZEOGMIQS-XKBKCPIJSA-N","InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4+,7-5-,13-9-,14-10-/t17-,18-,19?/m1/s1","CCCCCC(C=CC=CC=CC=CC(C(CCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9309266,"('nist', '1135356')",335,3337392.75,3,0.800963950194,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1135356,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9309266,"('nist', '1218402')",335,3337392.75,5,0.611919623117,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1218402,"15-Ketoprostaglandin E1",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"VXPBDCBTMSKCKZ-XQHNHVHJSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,19-/m1/s1","CCCCCC(=O)C=CC1C(CC(=O)C1CCCCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9309266,"('nist', '1222221')",335,3337392.75,5,0.547805254093,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1222221,"9S,11R-Dihydroxy-15-oxo-5Z,13E-prostadienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"LOLJEILMPWPILA-AMFHKTBMSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1","CCCCCC(=O)C=CC1C(CC(C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9309266,"('nist', '1207303')",335,3337392.75,5,0.503828587429,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1207303,"8-iso-15-Ketoprostaglandin F2.alpha.",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"LOLJEILMPWPILA-RLXHZABYSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17+,18-,19+/m0/s1","CCCCCC(=O)C=CC1C(CC(C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9309266,"('nist', '1206820')",335,3337392.75,3,0.755505924137,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1206820,"13,14-Dihydro-15-ketoprostaglandin J2",null,4,335.2217,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"GCYWVCQBMLYQGZ-DAXSKMNVSA-N","InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,15-16,18H,2-3,5-6,8-11,13-14H2,1H3,(H,23,24)/b7-4-","CCCCCC(=O)CCC1C(C=CC1=O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9309266,"('nist', '1132439')",335,3337392.75,9,0.670052710752,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1132439,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9309266,"('nist', '1218496')",335,3337392.75,6,0.592890934488,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1218496,"11.beta.-Prostaglandin E2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"XEYBRNLFEZDVAW-YUOXZBOXSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19-/m0/s1","CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9309266,"('nist', '1132440')",335,3337392.75,10,0.624843734179,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1132440,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9309266,"('nist', '1133876')",335,3337392.75,6,0.61838116379,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1133876,"11,15-Dioxo-9S-hydroxy-5Z-prostenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"VSRXYLYXIXYEST-KZTWKYQFSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1","CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9309266,"('nist', '1135357')",335,3337392.75,8,0.691103757182,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1135357,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9309266,"('nist', '1135358')",335,3337392.75,8,0.525980375902,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1135358,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9309266,"('nist', '1132438')",335,3337392.75,5,0.779448467956,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1132438,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9309266,"('nist', '1139042')",335,3337392.75,8,0.56832605213,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1139042,"20-Carboxyarachidonic acid",null,4,335.2217,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"BGOJKUCHTMYINI-DTLRTWKJSA-N","InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10-","C(CCC(=O)O)CC=CCC=CCC=CCC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9309266,"('nist', '1135355')",335,3337392.75,3,0.82116273913,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1135355,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9309266,"('nist', '1138517')",335,3337392.75,3,0.711986596813,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1138517,"5(S),6(R),15(R)-Lipoxin A4",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"IXAQOQZEOGMIQS-XKBKCPIJSA-N","InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4+,7-5-,13-9-,14-10-/t17-,18-,19?/m1/s1","CCCCCC(C=CC=CC=CC=CC(C(CCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9309266,"('nist', '1218052')",335,3337392.75,5,0.630288829419,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1218052,"15-Deoxy-.DELTA.12,14-prostaglandin D2",null,4,335.2217,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"QUGBPWLPAUHDTI-CSKMZLCOSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+","CCCCCC=CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9309266,"('nist', '1219461')",335,3337392.75,5,0.681094236878,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1219461,".DELTA.12-Prostaglandin D2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"OBTVQKDILGZFPY-WBYUMCMISA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,13,15-16,18,21-22H,2-3,5-6,8-12,14H2,1H3,(H,24,25)/b7-4-,17-13+/t15-,16+,18-/m0/s1","CCCCCC(CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9309266,"('nist', '1139041')",335,3337392.75,3,0.714690317645,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1139041,"20-Carboxyarachidonic acid",null,4,335.2217,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"BGOJKUCHTMYINI-DTLRTWKJSA-N","InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10-","C(CCC(=O)O)CC=CCC=CCC=CCC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.8740678,"('nist', '1138518')",335,4348261,4,0.526915973554,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1138518,"5(S),6(R),15(R)-Lipoxin A4",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"IXAQOQZEOGMIQS-XKBKCPIJSA-N","InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4+,7-5-,13-9-,14-10-/t17-,18-,19?/m1/s1","CCCCCC(C=CC=CC=CC=CC(C(CCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.8740678,"('nist', '1218402')",335,4348261,5,0.604310989247,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1218402,"15-Ketoprostaglandin E1",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"VXPBDCBTMSKCKZ-XQHNHVHJSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,19-/m1/s1","CCCCCC(=O)C=CC1C(CC(=O)C1CCCCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.8740678,"('nist', '1222221')",335,4348261,5,0.529683567298,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1222221,"9S,11R-Dihydroxy-15-oxo-5Z,13E-prostadienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"LOLJEILMPWPILA-AMFHKTBMSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1","CCCCCC(=O)C=CC1C(CC(C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.8740678,"('nist', '1207303')",335,4348261,5,0.506950823727,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1207303,"8-iso-15-Ketoprostaglandin F2.alpha.",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"LOLJEILMPWPILA-RLXHZABYSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17+,18-,19+/m0/s1","CCCCCC(=O)C=CC1C(CC(C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.8740678,"('nist', '1132439')",335,4348261,8,0.651297882447,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1132439,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.8740678,"('nist', '1218496')",335,4348261,5,0.588690984414,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1218496,"11.beta.-Prostaglandin E2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"XEYBRNLFEZDVAW-YUOXZBOXSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19-/m0/s1","CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.8740678,"('nist', '1132440')",335,4348261,8,0.571894819316,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1132440,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.8740678,"('nist', '1133876')",335,4348261,7,0.641105947303,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1133876,"11,15-Dioxo-9S-hydroxy-5Z-prostenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"VSRXYLYXIXYEST-KZTWKYQFSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1","CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.8740678,"('nist', '1135357')",335,4348261,7,0.600645427335,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1135357,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.8740678,"('nist', '1132438')",335,4348261,3,0.790255897991,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1132438,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.8740678,"('nist', '1218052')",335,4348261,4,0.657733964741,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1218052,"15-Deoxy-.DELTA.12,14-prostaglandin D2",null,4,335.2217,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"QUGBPWLPAUHDTI-CSKMZLCOSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+","CCCCCC=CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
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[5.8740678,"('nist', '1139041')",335,4348261,4,0.713260327428,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1139041,"20-Carboxyarachidonic acid",null,4,335.2217,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"BGOJKUCHTMYINI-DTLRTWKJSA-N","InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10-","C(CCC(=O)O)CC=CCC=CCC=CCC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.0541994,"('nist', '1135356')",335,5723409,6,0.759108498617,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1135356,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.0541994,"('nist', '1218402')",335,5723409,12,0.531432928685,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1218402,"15-Ketoprostaglandin E1",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"VXPBDCBTMSKCKZ-XQHNHVHJSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,19-/m1/s1","CCCCCC(=O)C=CC1C(CC(=O)C1CCCCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.0541994,"('nist', '1207303')",335,5723409,9,0.504021786803,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1207303,"8-iso-15-Ketoprostaglandin F2.alpha.",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"LOLJEILMPWPILA-RLXHZABYSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17+,18-,19+/m0/s1","CCCCCC(=O)C=CC1C(CC(C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.0541994,"('nist', '1132439')",335,5723409,14,0.634724678321,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1132439,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.0541994,"('nist', '1218496')",335,5723409,11,0.527216927999,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1218496,"11.beta.-Prostaglandin E2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"XEYBRNLFEZDVAW-YUOXZBOXSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19-/m0/s1","CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.0541994,"('nist', '1133876')",335,5723409,10,0.595428600195,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1133876,"11,15-Dioxo-9S-hydroxy-5Z-prostenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"VSRXYLYXIXYEST-KZTWKYQFSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1","CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
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[6.0541994,"('nist', '1139042')",335,5723409,15,0.539836130706,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1139042,"20-Carboxyarachidonic acid",null,4,335.2217,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"BGOJKUCHTMYINI-DTLRTWKJSA-N","InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10-","C(CCC(=O)O)CC=CCC=CCC=CCC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.0541994,"('nist', '1138517')",335,5723409,3,0.725024786899,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1138517,"5(S),6(R),15(R)-Lipoxin A4",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"IXAQOQZEOGMIQS-XKBKCPIJSA-N","InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4+,7-5-,13-9-,14-10-/t17-,18-,19?/m1/s1","CCCCCC(C=CC=CC=CC=CC(C(CCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.0541994,"('nist', '1218052')",335,5723409,10,0.605097212472,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1218052,"15-Deoxy-.DELTA.12,14-prostaglandin D2",null,4,335.2217,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"QUGBPWLPAUHDTI-CSKMZLCOSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+","CCCCCC=CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.0541994,"('nist', '1219461')",335,5723409,11,0.62117277236,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1219461,".DELTA.12-Prostaglandin D2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"OBTVQKDILGZFPY-WBYUMCMISA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,13,15-16,18,21-22H,2-3,5-6,8-12,14H2,1H3,(H,24,25)/b7-4-,17-13+/t15-,16+,18-/m0/s1","CCCCCC(CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.0541994,"('nist', '1139041')",335,5723409,6,0.744089869353,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_18_MaizeRoot-AN2-Drought_B_MeOH__205060eV_80to1200_S1_Run28_spectral_hits.csv.gz","nist",1139041,"20-Carboxyarachidonic acid",null,4,335.2217,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"BGOJKUCHTMYINI-DTLRTWKJSA-N","InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10-","C(CCC(=O)O)CC=CCC=CCC=CCC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9544838,"('nist', '1138518')",335,7673319,4,0.669865781564,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1138518,"5(S),6(R),15(R)-Lipoxin A4",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"IXAQOQZEOGMIQS-XKBKCPIJSA-N","InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4+,7-5-,13-9-,14-10-/t17-,18-,19?/m1/s1","CCCCCC(C=CC=CC=CC=CC(C(CCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9544838,"('nist', '1135356')",335,7673319,3,0.848037033434,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1135356,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9544838,"('nist', '1218402')",335,7673319,4,0.583111932,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1218402,"15-Ketoprostaglandin E1",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"VXPBDCBTMSKCKZ-XQHNHVHJSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,19-/m1/s1","CCCCCC(=O)C=CC1C(CC(=O)C1CCCCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9544838,"('nist', '1222221')",335,7673319,3,0.501891222432,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1222221,"9S,11R-Dihydroxy-15-oxo-5Z,13E-prostadienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"LOLJEILMPWPILA-AMFHKTBMSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1","CCCCCC(=O)C=CC1C(CC(C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9544838,"('nist', '1132439')",335,7673319,7,0.787379216387,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1132439,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9544838,"('nist', '1218496')",335,7673319,5,0.53867063726,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1218496,"11.beta.-Prostaglandin E2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"XEYBRNLFEZDVAW-YUOXZBOXSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19-/m0/s1","CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9544838,"('nist', '1132440')",335,7673319,7,0.563788485365,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1132440,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9544838,"('nist', '1133876')",335,7673319,4,0.733529514237,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1133876,"11,15-Dioxo-9S-hydroxy-5Z-prostenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"VSRXYLYXIXYEST-KZTWKYQFSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1","CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9544838,"('nist', '1135357')",335,7673319,6,0.728531932779,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1135357,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9544838,"('nist', '1135358')",335,7673319,5,0.54015436479,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1135358,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9544838,"('nist', '1132438')",335,7673319,4,0.862142306429,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1132438,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9544838,"('nist', '1139042')",335,7673319,6,0.512880847153,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1139042,"20-Carboxyarachidonic acid",null,4,335.2217,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"BGOJKUCHTMYINI-DTLRTWKJSA-N","InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10-","C(CCC(=O)O)CC=CCC=CCC=CCC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9544838,"('nist', '1218052')",335,7673319,5,0.547314521353,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1218052,"15-Deoxy-.DELTA.12,14-prostaglandin D2",null,4,335.2217,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"QUGBPWLPAUHDTI-CSKMZLCOSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+","CCCCCC=CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9544838,"('nist', '1219461')",335,7673319,4,0.657242407563,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1219461,".DELTA.12-Prostaglandin D2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"OBTVQKDILGZFPY-WBYUMCMISA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,13,15-16,18,21-22H,2-3,5-6,8-12,14H2,1H3,(H,24,25)/b7-4-,17-13+/t15-,16+,18-/m0/s1","CCCCCC(CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9544838,"('nist', '1139041')",335,7673319,3,0.733192999418,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_24_MaizeRoot-AN2-Drought_C_MeOH__102040eV_80to1200_S1_Run44_spectral_hits.csv.gz","nist",1139041,"20-Carboxyarachidonic acid",null,4,335.2217,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"BGOJKUCHTMYINI-DTLRTWKJSA-N","InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10-","C(CCC(=O)O)CC=CCC=CCC=CCC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9397342,"('nist', '1138518')",335,4096471.25,6,0.623865149172,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1138518,"5(S),6(R),15(R)-Lipoxin A4",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"IXAQOQZEOGMIQS-XKBKCPIJSA-N","InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4+,7-5-,13-9-,14-10-/t17-,18-,19?/m1/s1","CCCCCC(C=CC=CC=CC=CC(C(CCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9397342,"('nist', '1135356')",335,4096471.25,5,0.788006651017,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1135356,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9397342,"('nist', '1218402')",335,4096471.25,8,0.613711763683,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1218402,"15-Ketoprostaglandin E1",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"VXPBDCBTMSKCKZ-XQHNHVHJSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,19-/m1/s1","CCCCCC(=O)C=CC1C(CC(=O)C1CCCCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9397342,"('nist', '1222221')",335,4096471.25,6,0.520347653515,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1222221,"9S,11R-Dihydroxy-15-oxo-5Z,13E-prostadienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"LOLJEILMPWPILA-AMFHKTBMSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1","CCCCCC(=O)C=CC1C(CC(C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9397342,"('nist', '1207303')",335,4096471.25,7,0.524189258604,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1207303,"8-iso-15-Ketoprostaglandin F2.alpha.",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"LOLJEILMPWPILA-RLXHZABYSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17+,18-,19+/m0/s1","CCCCCC(=O)C=CC1C(CC(C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9397342,"('nist', '1132439')",335,4096471.25,11,0.737659476303,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1132439,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9397342,"('nist', '1218496')",335,4096471.25,9,0.548399935747,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1218496,"11.beta.-Prostaglandin E2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"XEYBRNLFEZDVAW-YUOXZBOXSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19-/m0/s1","CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9397342,"('nist', '1132440')",335,4096471.25,15,0.612464266907,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1132440,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9397342,"('nist', '1133876')",335,4096471.25,7,0.690007735975,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1133876,"11,15-Dioxo-9S-hydroxy-5Z-prostenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"VSRXYLYXIXYEST-KZTWKYQFSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1","CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9397342,"('nist', '1135357')",335,4096471.25,10,0.707587519,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1135357,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9397342,"('nist', '1135358')",335,4096471.25,12,0.538857035885,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1135358,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9397342,"('nist', '1132438')",335,4096471.25,4,0.829060536822,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1132438,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9397342,"('nist', '1139042')",335,4096471.25,12,0.505171309666,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1139042,"20-Carboxyarachidonic acid",null,4,335.2217,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"BGOJKUCHTMYINI-DTLRTWKJSA-N","InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10-","C(CCC(=O)O)CC=CCC=CCC=CCC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9397342,"('nist', '1218052')",335,4096471.25,8,0.57980734673,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1218052,"15-Deoxy-.DELTA.12,14-prostaglandin D2",null,4,335.2217,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"QUGBPWLPAUHDTI-CSKMZLCOSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+","CCCCCC=CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9397342,"('nist', '1219461')",335,4096471.25,8,0.633405937806,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1219461,".DELTA.12-Prostaglandin D2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"OBTVQKDILGZFPY-WBYUMCMISA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,13,15-16,18,21-22H,2-3,5-6,8-12,14H2,1H3,(H,24,25)/b7-4-,17-13+/t15-,16+,18-/m0/s1","CCCCCC(CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9397342,"('nist', '1139041')",335,4096471.25,5,0.733362030702,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_26_MaizeRoot-WT-NoDrought_D_MeOH__102040eV_80to1200_S1_Run53_spectral_hits.csv.gz","nist",1139041,"20-Carboxyarachidonic acid",null,4,335.2217,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"BGOJKUCHTMYINI-DTLRTWKJSA-N","InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10-","C(CCC(=O)O)CC=CCC=CCC=CCC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9578775,"('nist', '1218402')",335,5830212,3,0.570120273775,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1218402,"15-Ketoprostaglandin E1",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"VXPBDCBTMSKCKZ-XQHNHVHJSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,19-/m1/s1","CCCCCC(=O)C=CC1C(CC(=O)C1CCCCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9578775,"('nist', '1222221')",335,5830212,3,0.511603516872,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1222221,"9S,11R-Dihydroxy-15-oxo-5Z,13E-prostadienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"LOLJEILMPWPILA-AMFHKTBMSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1","CCCCCC(=O)C=CC1C(CC(C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9578775,"('nist', '1132439')",335,5830212,4,0.783454843019,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1132439,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9578775,"('nist', '1132440')",335,5830212,4,0.567022507936,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1132440,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9578775,"('nist', '1133876')",335,5830212,3,0.746960584975,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1133876,"11,15-Dioxo-9S-hydroxy-5Z-prostenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"VSRXYLYXIXYEST-KZTWKYQFSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1","CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9578775,"('nist', '1135357')",335,5830212,3,0.721648131505,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1135357,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9578775,"('nist', '1135358')",335,5830212,3,0.504473924711,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1135358,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9578775,"('nist', '1132438')",335,5830212,3,0.905701854672,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1132438,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9578775,"('nist', '1139042')",335,5830212,4,0.534439117643,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1139042,"20-Carboxyarachidonic acid",null,4,335.2217,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"BGOJKUCHTMYINI-DTLRTWKJSA-N","InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10-","C(CCC(=O)O)CC=CCC=CCC=CCC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9578775,"('nist', '1218052')",335,5830212,4,0.590208140793,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1218052,"15-Deoxy-.DELTA.12,14-prostaglandin D2",null,4,335.2217,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"QUGBPWLPAUHDTI-CSKMZLCOSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+","CCCCCC=CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9578775,"('nist', '1219461')",335,5830212,3,0.641274562653,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1219461,".DELTA.12-Prostaglandin D2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"OBTVQKDILGZFPY-WBYUMCMISA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,13,15-16,18,21-22H,2-3,5-6,8-12,14H2,1H3,(H,24,25)/b7-4-,17-13+/t15-,16+,18-/m0/s1","CCCCCC(CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9578775,"('nist', '1139041')",335,5830212,3,0.771456513654,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_27_MaizeRoot-AN2-NoDrought_C_MeOH__102040eV_80to1200_S1_Run50_spectral_hits.csv.gz","nist",1139041,"20-Carboxyarachidonic acid",null,4,335.2217,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"BGOJKUCHTMYINI-DTLRTWKJSA-N","InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10-","C(CCC(=O)O)CC=CCC=CCC=CCC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9394363,"('nist', '1138518')",335,7620827,3,0.565519245998,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1138518,"5(S),6(R),15(R)-Lipoxin A4",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"IXAQOQZEOGMIQS-XKBKCPIJSA-N","InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4+,7-5-,13-9-,14-10-/t17-,18-,19?/m1/s1","CCCCCC(C=CC=CC=CC=CC(C(CCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9394363,"('nist', '1218402')",335,7620827,3,0.545768102429,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1218402,"15-Ketoprostaglandin E1",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"VXPBDCBTMSKCKZ-XQHNHVHJSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,19-/m1/s1","CCCCCC(=O)C=CC1C(CC(=O)C1CCCCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9394363,"('nist', '1132439')",335,7620827,5,0.728659927744,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1132439,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9394363,"('nist', '1132440')",335,7620827,5,0.595371265375,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1132440,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9394363,"('nist', '1133876')",335,7620827,4,0.691642981595,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1133876,"11,15-Dioxo-9S-hydroxy-5Z-prostenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"VSRXYLYXIXYEST-KZTWKYQFSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1","CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9394363,"('nist', '1135357')",335,7620827,4,0.683955367941,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1135357,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9394363,"('nist', '1135358')",335,7620827,3,0.502761497157,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1135358,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9394363,"('nist', '1132438')",335,7620827,3,0.842767942891,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1132438,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9394363,"('nist', '1139042')",335,7620827,4,0.502605394193,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1139042,"20-Carboxyarachidonic acid",null,4,335.2217,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"BGOJKUCHTMYINI-DTLRTWKJSA-N","InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10-","C(CCC(=O)O)CC=CCC=CCC=CCC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9394363,"('nist', '1218052')",335,7620827,4,0.510524484543,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1218052,"15-Deoxy-.DELTA.12,14-prostaglandin D2",null,4,335.2217,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"QUGBPWLPAUHDTI-CSKMZLCOSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+","CCCCCC=CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9394363,"('nist', '1219461')",335,7620827,3,0.606687533528,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1219461,".DELTA.12-Prostaglandin D2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"OBTVQKDILGZFPY-WBYUMCMISA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,13,15-16,18,21-22H,2-3,5-6,8-12,14H2,1H3,(H,24,25)/b7-4-,17-13+/t15-,16+,18-/m0/s1","CCCCCC(CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9394363,"('nist', '1139041')",335,7620827,3,0.729722815696,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1139041,"20-Carboxyarachidonic acid",null,4,335.2217,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"BGOJKUCHTMYINI-DTLRTWKJSA-N","InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10-","C(CCC(=O)O)CC=CCC=CCC=CCC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.0556094,"('nist', '1138518')",335,8322204.5,4,0.579066391892,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1138518,"5(S),6(R),15(R)-Lipoxin A4",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"IXAQOQZEOGMIQS-XKBKCPIJSA-N","InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4+,7-5-,13-9-,14-10-/t17-,18-,19?/m1/s1","CCCCCC(C=CC=CC=CC=CC(C(CCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.0556094,"('nist', '1218402')",335,8322204.5,3,0.565382704518,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1218402,"15-Ketoprostaglandin E1",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"VXPBDCBTMSKCKZ-XQHNHVHJSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,19-/m1/s1","CCCCCC(=O)C=CC1C(CC(=O)C1CCCCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
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[6.0556094,"('nist', '1132440')",335,8322204.5,5,0.586459573574,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1132440,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.0556094,"('nist', '1133876')",335,8322204.5,3,0.697570586751,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1133876,"11,15-Dioxo-9S-hydroxy-5Z-prostenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"VSRXYLYXIXYEST-KZTWKYQFSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1","CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.0556094,"('nist', '1135357')",335,8322204.5,4,0.655105993532,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1135357,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.0556094,"('nist', '1132438')",335,8322204.5,4,0.80979652365,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1132438,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.0556094,"('nist', '1218052')",335,8322204.5,3,0.588142343909,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1218052,"15-Deoxy-.DELTA.12,14-prostaglandin D2",null,4,335.2217,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"QUGBPWLPAUHDTI-CSKMZLCOSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+","CCCCCC=CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.0556094,"('nist', '1219461')",335,8322204.5,3,0.643841822965,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_33_MaizeRoot-AN2-NoDrought_D_MeOH__102040eV_80to1200_S1_Run59_spectral_hits.csv.gz","nist",1219461,".DELTA.12-Prostaglandin D2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"OBTVQKDILGZFPY-WBYUMCMISA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,13,15-16,18,21-22H,2-3,5-6,8-12,14H2,1H3,(H,24,25)/b7-4-,17-13+/t15-,16+,18-/m0/s1","CCCCCC(CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.8876551,"('nist', '1132439')",335,2658553.5,3,0.697747279835,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1132439,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.8876551,"('nist', '1132440')",335,2658553.5,3,0.651173640111,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1132440,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.8876551,"('nist', '1132438')",335,2658553.5,3,0.747742751295,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1132438,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.0785088,"('nist', '1138518')",335,2059904.375,9,0.580497010682,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1138518,"5(S),6(R),15(R)-Lipoxin A4",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"IXAQOQZEOGMIQS-XKBKCPIJSA-N","InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4+,7-5-,13-9-,14-10-/t17-,18-,19?/m1/s1","CCCCCC(C=CC=CC=CC=CC(C(CCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.0785088,"('nist', '1135356')",335,2059904.375,6,0.735769627926,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1135356,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.0785088,"('nist', '1218402')",335,2059904.375,14,0.532634037598,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1218402,"15-Ketoprostaglandin E1",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"VXPBDCBTMSKCKZ-XQHNHVHJSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,19-/m1/s1","CCCCCC(=O)C=CC1C(CC(=O)C1CCCCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.0785088,"('nist', '1207303')",335,2059904.375,5,0.51975206616,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1207303,"8-iso-15-Ketoprostaglandin F2.alpha.",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"LOLJEILMPWPILA-RLXHZABYSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17+,18-,19+/m0/s1","CCCCCC(=O)C=CC1C(CC(C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.0785088,"('nist', '1132439')",335,2059904.375,14,0.643547102612,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1132439,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.0785088,"('nist', '1218496')",335,2059904.375,13,0.588208292872,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1218496,"11.beta.-Prostaglandin E2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"XEYBRNLFEZDVAW-YUOXZBOXSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19-/m0/s1","CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.0785088,"('nist', '1132440')",335,2059904.375,19,0.538892847027,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1132440,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.0785088,"('nist', '1133876')",335,2059904.375,8,0.649812560514,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1133876,"11,15-Dioxo-9S-hydroxy-5Z-prostenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"VSRXYLYXIXYEST-KZTWKYQFSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1","CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.0785088,"('nist', '1135357')",335,2059904.375,12,0.62806826612,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1135357,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.0785088,"('nist', '1132438')",335,2059904.375,5,0.729191303016,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1132438,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.0785088,"('nist', '1218052')",335,2059904.375,11,0.594819020402,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1218052,"15-Deoxy-.DELTA.12,14-prostaglandin D2",null,4,335.2217,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"QUGBPWLPAUHDTI-CSKMZLCOSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+","CCCCCC=CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.0785088,"('nist', '1219461')",335,2059904.375,13,0.628279632039,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1219461,".DELTA.12-Prostaglandin D2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"OBTVQKDILGZFPY-WBYUMCMISA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,13,15-16,18,21-22H,2-3,5-6,8-12,14H2,1H3,(H,24,25)/b7-4-,17-13+/t15-,16+,18-/m0/s1","CCCCCC(CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.0785088,"('nist', '1139041')",335,2059904.375,6,0.720622395655,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1139041,"20-Carboxyarachidonic acid",null,4,335.2217,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"BGOJKUCHTMYINI-DTLRTWKJSA-N","InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10-","C(CCC(=O)O)CC=CCC=CCC=CCC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.8710422,"('nist', '1132439')",335,3114251.75,3,0.750581719528,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1132439,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.8710422,"('nist', '1132440')",335,3114251.75,3,0.690342080684,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1132440,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.8710422,"('nist', '1132438')",335,3114251.75,3,0.805018700782,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_3_MaizeRoot-AN2-NoDrought_A_MeOH__102040eV_80to1200_S1_Run16_spectral_hits.csv.gz","nist",1132438,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1138518')",335,3503028.25,18,0.519225630473,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1138518,"5(S),6(R),15(R)-Lipoxin A4",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"IXAQOQZEOGMIQS-XKBKCPIJSA-N","InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4+,7-5-,13-9-,14-10-/t17-,18-,19?/m1/s1","CCCCCC(C=CC=CC=CC=CC(C(CCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1135356')",335,3503028.25,13,0.71267473888,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1135356,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1218050')",335,3503028.25,3,0.773899701857,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1218050,"15-Deoxy-.DELTA.12,14-prostaglandin D2",null,4,335.2217,"positive","[M+H]+","HCD",3,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"QUGBPWLPAUHDTI-CSKMZLCOSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+","CCCCCC=CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1218494')",335,3503028.25,3,0.812507149344,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1218494,"11.beta.-Prostaglandin E2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",3,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"XEYBRNLFEZDVAW-YUOXZBOXSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19-/m0/s1","CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1106774')",335,3503028.25,3,0.559012902628,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1106774,"Prostaglandin B2",null,3,335.2217,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C20H30O4",334.214409,"PRFXRIUZNKLRHM-UBNQNMCKSA-N","InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+","CCCCCC(C=CC1=C(C(=O)CC1)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1215412')",335,3503028.25,5,0.731784922223,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1215412,"Bicyclo-prostaglandin E2",null,4,335.2217,"positive","[M+H]+","HCD",10,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"CGCZPIJMGKLVTQ-PUQPOMETSA-N","InChI=1S/C20H30O4/c1-2-3-8-16-17-13-19(22)15(14(17)11-12-18(16)21)9-6-4-5-7-10-20(23)24/h4,6,14-17H,2-3,5,7-13H2,1H3,(H,23,24)/b6-4-/t14-,15-,16?,17+/m0/s1","CCCCC1C2CC(=O)C(C2CCC1=O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1106519')",335,3503028.25,5,0.513472248939,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1106519,"13,14-Dihydro-15-ketoprostaglandin A2",null,3,335.2217,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C20H30O4",334.214409,"FMKLAIBZMCURLI-MELGOLLOSA-N","InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,13,15-16,18H,2-3,5-6,8-12,14H2,1H3,(H,23,24)/b7-4-/t16-,18?/m0/s1","CCCCCC(=O)CCC1C=CC(=O)C1CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1133875')",335,3503028.25,5,0.751480632262,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1133875,"11,15-Dioxo-9S-hydroxy-5Z-prostenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"VSRXYLYXIXYEST-KZTWKYQFSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1","CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1106517')",335,3503028.25,4,0.593468540051,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1106517,"13,14-Dihydro-15-ketoprostaglandin A2",null,3,335.2217,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C20H30O4",334.214409,"FMKLAIBZMCURLI-MELGOLLOSA-N","InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,13,15-16,18H,2-3,5-6,8-12,14H2,1H3,(H,23,24)/b7-4-/t16-,18?/m0/s1","CCCCCC(=O)CCC1C=CC(=O)C1CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1207303')",335,3503028.25,15,0.522421393205,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1207303,"8-iso-15-Ketoprostaglandin F2.alpha.",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"LOLJEILMPWPILA-RLXHZABYSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17+,18-,19+/m0/s1","CCCCCC(=O)C=CC1C(CC(C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1206820')",335,3503028.25,4,0.752069309928,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1206820,"13,14-Dihydro-15-ketoprostaglandin J2",null,4,335.2217,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"GCYWVCQBMLYQGZ-DAXSKMNVSA-N","InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,15-16,18H,2-3,5-6,8-11,13-14H2,1H3,(H,23,24)/b7-4-","CCCCCC(=O)CCC1C(C=CC1=O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1133874')",335,3503028.25,4,0.780718687348,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1133874,"11,15-Dioxo-9S-hydroxy-5Z-prostenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"VSRXYLYXIXYEST-KZTWKYQFSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1","CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1218495')",335,3503028.25,7,0.698294265802,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1218495,"11.beta.-Prostaglandin E2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"XEYBRNLFEZDVAW-YUOXZBOXSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19-/m0/s1","CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1138516')",335,3503028.25,4,0.727887927362,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1138516,"5(S),6(R),15(R)-Lipoxin A4",null,4,335.2217,"positive","[M+H-H2O]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"IXAQOQZEOGMIQS-XKBKCPIJSA-N","InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4+,7-5-,13-9-,14-10-/t17-,18-,19?/m1/s1","CCCCCC(C=CC=CC=CC=CC(C(CCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1222220')",335,3503028.25,8,0.691376155349,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1222220,"9S,11R-Dihydroxy-15-oxo-5Z,13E-prostadienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"LOLJEILMPWPILA-AMFHKTBMSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1","CCCCCC(=O)C=CC1C(CC(C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1140883')",335,3503028.25,3,0.767820386265,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1140883,"Bicyclo-prostaglandin E2",null,4,335.2217,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"CGCZPIJMGKLVTQ-PUQPOMETSA-N","InChI=1S/C20H30O4/c1-2-3-8-16-17-13-19(22)15(14(17)11-12-18(16)21)9-6-4-5-7-10-20(23)24/h4,6,14-17H,2-3,5,7-13H2,1H3,(H,23,24)/b6-4-/t14-,15-,16?,17+/m0/s1","CCCCC1C2CC(=O)C(C2CCC1=O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1222219')",335,3503028.25,3,0.76947150234,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1222219,"9S,11R-Dihydroxy-15-oxo-5Z,13E-prostadienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"LOLJEILMPWPILA-AMFHKTBMSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1","CCCCCC(=O)C=CC1C(CC(C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1106518')",335,3503028.25,5,0.545234551391,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1106518,"13,14-Dihydro-15-ketoprostaglandin A2",null,3,335.2217,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C20H30O4",334.214409,"FMKLAIBZMCURLI-MELGOLLOSA-N","InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,13,15-16,18H,2-3,5-6,8-12,14H2,1H3,(H,23,24)/b7-4-/t16-,18?/m0/s1","CCCCCC(=O)CCC1C=CC(=O)C1CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1132439')",335,3503028.25,34,0.629172270261,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1132439,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1210721')",335,3503028.25,4,0.665860406865,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1210721,"Prostaglandin B2",null,4,335.2217,"positive","[M+H]+","HCD",10,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"PRFXRIUZNKLRHM-UBNQNMCKSA-N","InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+","CCCCCC(C=CC1=C(C(=O)CC1)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1222218')",335,3503028.25,3,0.792303641778,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1222218,"9S,11R-Dihydroxy-15-oxo-5Z,13E-prostadienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",6,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"LOLJEILMPWPILA-AMFHKTBMSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1","CCCCCC(=O)C=CC1C(CC(C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1132440')",335,3503028.25,55,0.514924852808,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1132440,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1207398')",335,3503028.25,3,0.782942218769,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1207398,"Prostaglandin K1",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"KJWZYMMLVHIVSU-IYCNHOCDSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,21H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+/m0/s1","CCCCCC(C=CC1C(C(=O)CC1=O)CCCCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1218401')",335,3503028.25,5,0.732175072845,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1218401,"15-Ketoprostaglandin E1",null,4,335.2217,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"VXPBDCBTMSKCKZ-XQHNHVHJSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,19-/m1/s1","CCCCCC(=O)C=CC1C(CC(=O)C1CCCCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1133876')",335,3503028.25,25,0.59365059991,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1133876,"11,15-Dioxo-9S-hydroxy-5Z-prostenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"VSRXYLYXIXYEST-KZTWKYQFSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1","CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1135357')",335,3503028.25,31,0.624463863563,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1135357,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1218493')",335,3503028.25,3,0.792767172548,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1218493,"11.beta.-Prostaglandin E2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",1,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"XEYBRNLFEZDVAW-YUOXZBOXSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19-/m0/s1","CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1207302')",335,3503028.25,4,0.747775262293,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1207302,"8-iso-15-Ketoprostaglandin F2.alpha.",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"LOLJEILMPWPILA-RLXHZABYSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17+,18-,19+/m0/s1","CCCCCC(=O)C=CC1C(CC(C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1132438')",335,3503028.25,8,0.76848399945,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1132438,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1206821')",335,3503028.25,3,0.665424637239,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1206821,"13,14-Dihydro-15-ketoprostaglandin J2",null,4,335.2217,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"GCYWVCQBMLYQGZ-DAXSKMNVSA-N","InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,15-16,18H,2-3,5-6,8-11,13-14H2,1H3,(H,23,24)/b7-4-","CCCCCC(=O)CCC1C(C=CC1=O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1135355')",335,3503028.25,4,0.785769553452,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1135355,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1207399')",335,3503028.25,5,0.581394615627,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1207399,"Prostaglandin K1",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"KJWZYMMLVHIVSU-IYCNHOCDSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,21H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+/m0/s1","CCCCCC(C=CC1C(C(=O)CC1=O)CCCCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1219460')",335,3503028.25,8,0.745547981128,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1219460,".DELTA.12-Prostaglandin D2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"OBTVQKDILGZFPY-WBYUMCMISA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,13,15-16,18,21-22H,2-3,5-6,8-12,14H2,1H3,(H,24,25)/b7-4-,17-13+/t15-,16+,18-/m0/s1","CCCCCC(CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1138517')",335,3503028.25,6,0.683128832041,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1138517,"5(S),6(R),15(R)-Lipoxin A4",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"IXAQOQZEOGMIQS-XKBKCPIJSA-N","InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4+,7-5-,13-9-,14-10-/t17-,18-,19?/m1/s1","CCCCCC(C=CC=CC=CC=CC(C(CCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1140882')",335,3503028.25,3,0.801073048462,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1140882,"Bicyclo-prostaglandin E2",null,4,335.2217,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"CGCZPIJMGKLVTQ-PUQPOMETSA-N","InChI=1S/C20H30O4/c1-2-3-8-16-17-13-19(22)15(14(17)11-12-18(16)21)9-6-4-5-7-10-20(23)24/h4,6,14-17H,2-3,5,7-13H2,1H3,(H,23,24)/b6-4-/t14-,15-,16?,17+/m0/s1","CCCCC1C2CC(=O)C(C2CCC1=O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1140884')",335,3503028.25,4,0.651716729823,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1140884,"Bicyclo-prostaglandin E2",null,4,335.2217,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"CGCZPIJMGKLVTQ-PUQPOMETSA-N","InChI=1S/C20H30O4/c1-2-3-8-16-17-13-19(22)15(14(17)11-12-18(16)21)9-6-4-5-7-10-20(23)24/h4,6,14-17H,2-3,5,7-13H2,1H3,(H,23,24)/b6-4-/t14-,15-,16?,17+/m0/s1","CCCCC1C2CC(=O)C(C2CCC1=O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1218052')",335,3503028.25,37,0.509818673767,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1218052,"15-Deoxy-.DELTA.12,14-prostaglandin D2",null,4,335.2217,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"QUGBPWLPAUHDTI-CSKMZLCOSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+","CCCCCC=CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1207301')",335,3503028.25,4,0.793417600721,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1207301,"8-iso-15-Ketoprostaglandin F2.alpha.",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"LOLJEILMPWPILA-RLXHZABYSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17+,18-,19+/m0/s1","CCCCCC(=O)C=CC1C(CC(C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1106773')",335,3503028.25,3,0.6073288871,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1106773,"Prostaglandin B2",null,3,335.2217,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C20H30O4",334.214409,"PRFXRIUZNKLRHM-UBNQNMCKSA-N","InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+","CCCCCC(C=CC1=C(C(=O)CC1)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1219459')",335,3503028.25,3,0.796694636532,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1219459,".DELTA.12-Prostaglandin D2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",3,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"OBTVQKDILGZFPY-WBYUMCMISA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,13,15-16,18,21-22H,2-3,5-6,8-12,14H2,1H3,(H,24,25)/b7-4-,17-13+/t15-,16+,18-/m0/s1","CCCCCC(CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1206822')",335,3503028.25,3,0.510741808446,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1206822,"13,14-Dihydro-15-ketoprostaglandin J2",null,4,335.2217,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"GCYWVCQBMLYQGZ-DAXSKMNVSA-N","InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,15-16,18H,2-3,5-6,8-11,13-14H2,1H3,(H,23,24)/b7-4-","CCCCCC(=O)CCC1C(C=CC1=O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1219461')",335,3503028.25,49,0.536350980336,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1219461,".DELTA.12-Prostaglandin D2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"OBTVQKDILGZFPY-WBYUMCMISA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,13,15-16,18,21-22H,2-3,5-6,8-12,14H2,1H3,(H,24,25)/b7-4-,17-13+/t15-,16+,18-/m0/s1","CCCCCC(CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1139040')",335,3503028.25,5,0.775196425147,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1139040,"20-Carboxyarachidonic acid",null,4,335.2217,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"BGOJKUCHTMYINI-DTLRTWKJSA-N","InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10-","C(CCC(=O)O)CC=CCC=CCC=CCC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1207397')",335,3503028.25,3,0.83840378041,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1207397,"Prostaglandin K1",null,4,335.2217,"positive","[M+H-H2O]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"KJWZYMMLVHIVSU-IYCNHOCDSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,21H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+/m0/s1","CCCCCC(C=CC1C(C(=O)CC1=O)CCCCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1218051')",335,3503028.25,7,0.657979449424,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1218051,"15-Deoxy-.DELTA.12,14-prostaglandin D2",null,4,335.2217,"positive","[M+H]+","HCD",10,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"QUGBPWLPAUHDTI-CSKMZLCOSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+","CCCCCC=CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.053313,"('nist', '1139041')",335,3503028.25,22,0.671025465017,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1139041,"20-Carboxyarachidonic acid",null,4,335.2217,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"BGOJKUCHTMYINI-DTLRTWKJSA-N","InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10-","C(CCC(=O)O)CC=CCC=CCC=CCC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1138518')",335,8083576.5,14,0.609059805068,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1138518,"5(S),6(R),15(R)-Lipoxin A4",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"IXAQOQZEOGMIQS-XKBKCPIJSA-N","InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4+,7-5-,13-9-,14-10-/t17-,18-,19?/m1/s1","CCCCCC(C=CC=CC=CC=CC(C(CCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1135356')",335,8083576.5,6,0.785385472661,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1135356,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1218050')",335,8083576.5,4,0.808492518819,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1218050,"15-Deoxy-.DELTA.12,14-prostaglandin D2",null,4,335.2217,"positive","[M+H]+","HCD",3,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"QUGBPWLPAUHDTI-CSKMZLCOSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+","CCCCCC=CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1218494')",335,8083576.5,3,0.875966756207,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1218494,"11.beta.-Prostaglandin E2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",3,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"XEYBRNLFEZDVAW-YUOXZBOXSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19-/m0/s1","CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1218402')",335,8083576.5,16,0.536906199095,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1218402,"15-Ketoprostaglandin E1",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"VXPBDCBTMSKCKZ-XQHNHVHJSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,19-/m1/s1","CCCCCC(=O)C=CC1C(CC(=O)C1CCCCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1106774')",335,8083576.5,3,0.579322210953,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1106774,"Prostaglandin B2",null,3,335.2217,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C20H30O4",334.214409,"PRFXRIUZNKLRHM-UBNQNMCKSA-N","InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+","CCCCCC(C=CC1=C(C(=O)CC1)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1215412')",335,8083576.5,6,0.731716109059,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1215412,"Bicyclo-prostaglandin E2",null,4,335.2217,"positive","[M+H]+","HCD",10,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"CGCZPIJMGKLVTQ-PUQPOMETSA-N","InChI=1S/C20H30O4/c1-2-3-8-16-17-13-19(22)15(14(17)11-12-18(16)21)9-6-4-5-7-10-20(23)24/h4,6,14-17H,2-3,5,7-13H2,1H3,(H,23,24)/b6-4-/t14-,15-,16?,17+/m0/s1","CCCCC1C2CC(=O)C(C2CCC1=O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1106519')",335,8083576.5,5,0.520943069434,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1106519,"13,14-Dihydro-15-ketoprostaglandin A2",null,3,335.2217,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C20H30O4",334.214409,"FMKLAIBZMCURLI-MELGOLLOSA-N","InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,13,15-16,18H,2-3,5-6,8-12,14H2,1H3,(H,23,24)/b7-4-/t16-,18?/m0/s1","CCCCCC(=O)CCC1C=CC(=O)C1CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1133875')",335,8083576.5,5,0.803457668085,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1133875,"11,15-Dioxo-9S-hydroxy-5Z-prostenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"VSRXYLYXIXYEST-KZTWKYQFSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1","CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1106517')",335,8083576.5,4,0.617793768059,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1106517,"13,14-Dihydro-15-ketoprostaglandin A2",null,3,335.2217,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C20H30O4",334.214409,"FMKLAIBZMCURLI-MELGOLLOSA-N","InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,13,15-16,18H,2-3,5-6,8-12,14H2,1H3,(H,23,24)/b7-4-/t16-,18?/m0/s1","CCCCCC(=O)CCC1C=CC(=O)C1CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1207303')",335,8083576.5,9,0.506635408418,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1207303,"8-iso-15-Ketoprostaglandin F2.alpha.",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"LOLJEILMPWPILA-RLXHZABYSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17+,18-,19+/m0/s1","CCCCCC(=O)C=CC1C(CC(C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1206820')",335,8083576.5,4,0.789580069075,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1206820,"13,14-Dihydro-15-ketoprostaglandin J2",null,4,335.2217,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"GCYWVCQBMLYQGZ-DAXSKMNVSA-N","InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,15-16,18H,2-3,5-6,8-11,13-14H2,1H3,(H,23,24)/b7-4-","CCCCCC(=O)CCC1C(C=CC1=O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1133874')",335,8083576.5,4,0.819399732208,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1133874,"11,15-Dioxo-9S-hydroxy-5Z-prostenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"VSRXYLYXIXYEST-KZTWKYQFSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1","CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1218495')",335,8083576.5,7,0.756722108742,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1218495,"11.beta.-Prostaglandin E2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"XEYBRNLFEZDVAW-YUOXZBOXSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19-/m0/s1","CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1138516')",335,8083576.5,3,0.803944541362,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1138516,"5(S),6(R),15(R)-Lipoxin A4",null,4,335.2217,"positive","[M+H-H2O]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"IXAQOQZEOGMIQS-XKBKCPIJSA-N","InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4+,7-5-,13-9-,14-10-/t17-,18-,19?/m1/s1","CCCCCC(C=CC=CC=CC=CC(C(CCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1222220')",335,8083576.5,7,0.681317376574,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1222220,"9S,11R-Dihydroxy-15-oxo-5Z,13E-prostadienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"LOLJEILMPWPILA-AMFHKTBMSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1","CCCCCC(=O)C=CC1C(CC(C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1140883')",335,8083576.5,3,0.82002471598,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1140883,"Bicyclo-prostaglandin E2",null,4,335.2217,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"CGCZPIJMGKLVTQ-PUQPOMETSA-N","InChI=1S/C20H30O4/c1-2-3-8-16-17-13-19(22)15(14(17)11-12-18(16)21)9-6-4-5-7-10-20(23)24/h4,6,14-17H,2-3,5,7-13H2,1H3,(H,23,24)/b6-4-/t14-,15-,16?,17+/m0/s1","CCCCC1C2CC(=O)C(C2CCC1=O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1222219')",335,8083576.5,4,0.811375841392,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1222219,"9S,11R-Dihydroxy-15-oxo-5Z,13E-prostadienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"LOLJEILMPWPILA-AMFHKTBMSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1","CCCCCC(=O)C=CC1C(CC(C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1106518')",335,8083576.5,5,0.547679924111,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1106518,"13,14-Dihydro-15-ketoprostaglandin A2",null,3,335.2217,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C20H30O4",334.214409,"FMKLAIBZMCURLI-MELGOLLOSA-N","InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,13,15-16,18H,2-3,5-6,8-12,14H2,1H3,(H,23,24)/b7-4-/t16-,18?/m0/s1","CCCCCC(=O)CCC1C=CC(=O)C1CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1132439')",335,8083576.5,16,0.73029111749,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1132439,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1210721')",335,8083576.5,3,0.697001551518,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1210721,"Prostaglandin B2",null,4,335.2217,"positive","[M+H]+","HCD",10,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"PRFXRIUZNKLRHM-UBNQNMCKSA-N","InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+","CCCCCC(C=CC1=C(C(=O)CC1)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1222218')",335,8083576.5,3,0.853559908115,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1222218,"9S,11R-Dihydroxy-15-oxo-5Z,13E-prostadienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",6,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"LOLJEILMPWPILA-AMFHKTBMSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1","CCCCCC(=O)C=CC1C(CC(C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1218496')",335,8083576.5,18,0.532271983398,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1218496,"11.beta.-Prostaglandin E2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"XEYBRNLFEZDVAW-YUOXZBOXSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19-/m0/s1","CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1132440')",335,8083576.5,21,0.570427717583,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1132440,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1207398')",335,8083576.5,3,0.848758952651,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1207398,"Prostaglandin K1",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"KJWZYMMLVHIVSU-IYCNHOCDSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,21H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+/m0/s1","CCCCCC(C=CC1C(C(=O)CC1=O)CCCCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1218401')",335,8083576.5,6,0.733754823247,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1218401,"15-Ketoprostaglandin E1",null,4,335.2217,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"VXPBDCBTMSKCKZ-XQHNHVHJSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,19-/m1/s1","CCCCCC(=O)C=CC1C(CC(=O)C1CCCCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1133876')",335,8083576.5,11,0.691272711586,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1133876,"11,15-Dioxo-9S-hydroxy-5Z-prostenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"VSRXYLYXIXYEST-KZTWKYQFSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1","CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1135357')",335,8083576.5,14,0.67880943592,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1135357,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1218493')",335,8083576.5,3,0.925129364353,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1218493,"11.beta.-Prostaglandin E2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",1,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"XEYBRNLFEZDVAW-YUOXZBOXSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19-/m0/s1","CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1135358')",335,8083576.5,17,0.525072473761,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1135358,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1207302')",335,8083576.5,5,0.783942021987,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1207302,"8-iso-15-Ketoprostaglandin F2.alpha.",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"LOLJEILMPWPILA-RLXHZABYSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17+,18-,19+/m0/s1","CCCCCC(=O)C=CC1C(CC(C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1132438')",335,8083576.5,7,0.804715458778,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1132438,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1218049')",335,8083576.5,3,0.831009010436,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1218049,"15-Deoxy-.DELTA.12,14-prostaglandin D2",null,4,335.2217,"positive","[M+H]+","HCD",1,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"QUGBPWLPAUHDTI-CSKMZLCOSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+","CCCCCC=CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1206821')",335,8083576.5,3,0.704969335882,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1206821,"13,14-Dihydro-15-ketoprostaglandin J2",null,4,335.2217,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"GCYWVCQBMLYQGZ-DAXSKMNVSA-N","InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,15-16,18H,2-3,5-6,8-11,13-14H2,1H3,(H,23,24)/b7-4-","CCCCCC(=O)CCC1C(C=CC1=O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1135355')",335,8083576.5,4,0.83236198886,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1135355,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1207399')",335,8083576.5,5,0.597247077075,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1207399,"Prostaglandin K1",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"KJWZYMMLVHIVSU-IYCNHOCDSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,21H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+/m0/s1","CCCCCC(C=CC1C(C(=O)CC1=O)CCCCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1219460')",335,8083576.5,7,0.781958365613,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1219460,".DELTA.12-Prostaglandin D2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"OBTVQKDILGZFPY-WBYUMCMISA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,13,15-16,18,21-22H,2-3,5-6,8-12,14H2,1H3,(H,24,25)/b7-4-,17-13+/t15-,16+,18-/m0/s1","CCCCCC(CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1138517')",335,8083576.5,5,0.743368906103,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1138517,"5(S),6(R),15(R)-Lipoxin A4",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"IXAQOQZEOGMIQS-XKBKCPIJSA-N","InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4+,7-5-,13-9-,14-10-/t17-,18-,19?/m1/s1","CCCCCC(C=CC=CC=CC=CC(C(CCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1140882')",335,8083576.5,3,0.859900797764,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1140882,"Bicyclo-prostaglandin E2",null,4,335.2217,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"CGCZPIJMGKLVTQ-PUQPOMETSA-N","InChI=1S/C20H30O4/c1-2-3-8-16-17-13-19(22)15(14(17)11-12-18(16)21)9-6-4-5-7-10-20(23)24/h4,6,14-17H,2-3,5,7-13H2,1H3,(H,23,24)/b6-4-/t14-,15-,16?,17+/m0/s1","CCCCC1C2CC(=O)C(C2CCC1=O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1140884')",335,8083576.5,7,0.640579126016,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1140884,"Bicyclo-prostaglandin E2",null,4,335.2217,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"CGCZPIJMGKLVTQ-PUQPOMETSA-N","InChI=1S/C20H30O4/c1-2-3-8-16-17-13-19(22)15(14(17)11-12-18(16)21)9-6-4-5-7-10-20(23)24/h4,6,14-17H,2-3,5,7-13H2,1H3,(H,23,24)/b6-4-/t14-,15-,16?,17+/m0/s1","CCCCC1C2CC(=O)C(C2CCC1=O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1218052')",335,8083576.5,16,0.583083895944,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1218052,"15-Deoxy-.DELTA.12,14-prostaglandin D2",null,4,335.2217,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"QUGBPWLPAUHDTI-CSKMZLCOSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+","CCCCCC=CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1207301')",335,8083576.5,4,0.85191963967,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1207301,"8-iso-15-Ketoprostaglandin F2.alpha.",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"LOLJEILMPWPILA-RLXHZABYSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17+,18-,19+/m0/s1","CCCCCC(=O)C=CC1C(CC(C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1106773')",335,8083576.5,3,0.632816820776,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1106773,"Prostaglandin B2",null,3,335.2217,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C20H30O4",334.214409,"PRFXRIUZNKLRHM-UBNQNMCKSA-N","InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+","CCCCCC(C=CC1=C(C(=O)CC1)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1219459')",335,8083576.5,3,0.908593282262,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1219459,".DELTA.12-Prostaglandin D2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",3,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"OBTVQKDILGZFPY-WBYUMCMISA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,13,15-16,18,21-22H,2-3,5-6,8-12,14H2,1H3,(H,24,25)/b7-4-,17-13+/t15-,16+,18-/m0/s1","CCCCCC(CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1206822')",335,8083576.5,3,0.535751845767,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1206822,"13,14-Dihydro-15-ketoprostaglandin J2",null,4,335.2217,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"GCYWVCQBMLYQGZ-DAXSKMNVSA-N","InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,15-16,18H,2-3,5-6,8-11,13-14H2,1H3,(H,23,24)/b7-4-","CCCCCC(=O)CCC1C(C=CC1=O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1219461')",335,8083576.5,17,0.575895802012,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1219461,".DELTA.12-Prostaglandin D2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"OBTVQKDILGZFPY-WBYUMCMISA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,13,15-16,18,21-22H,2-3,5-6,8-12,14H2,1H3,(H,24,25)/b7-4-,17-13+/t15-,16+,18-/m0/s1","CCCCCC(CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1139040')",335,8083576.5,5,0.816209355329,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1139040,"20-Carboxyarachidonic acid",null,4,335.2217,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"BGOJKUCHTMYINI-DTLRTWKJSA-N","InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10-","C(CCC(=O)O)CC=CCC=CCC=CCC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1207397')",335,8083576.5,3,0.907778854315,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1207397,"Prostaglandin K1",null,4,335.2217,"positive","[M+H-H2O]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"KJWZYMMLVHIVSU-IYCNHOCDSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,21H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+/m0/s1","CCCCCC(C=CC1C(C(=O)CC1=O)CCCCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1218051')",335,8083576.5,7,0.684875853915,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1218051,"15-Deoxy-.DELTA.12,14-prostaglandin D2",null,4,335.2217,"positive","[M+H]+","HCD",10,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"QUGBPWLPAUHDTI-CSKMZLCOSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+","CCCCCC=CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9381298,"('nist', '1139041')",335,8083576.5,10,0.679708054571,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1139041,"20-Carboxyarachidonic acid",null,4,335.2217,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"BGOJKUCHTMYINI-DTLRTWKJSA-N","InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10-","C(CCC(=O)O)CC=CCC=CCC=CCC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.1175511,"('nist', '1138518')",335,1426432.375,10,0.513340561928,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1138518,"5(S),6(R),15(R)-Lipoxin A4",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"IXAQOQZEOGMIQS-XKBKCPIJSA-N","InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4+,7-5-,13-9-,14-10-/t17-,18-,19?/m1/s1","CCCCCC(C=CC=CC=CC=CC(C(CCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.1175511,"('nist', '1135356')",335,1426432.375,6,0.697971030367,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1135356,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.1175511,"('nist', '1218402')",335,1426432.375,10,0.522298435686,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1218402,"15-Ketoprostaglandin E1",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"VXPBDCBTMSKCKZ-XQHNHVHJSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,19-/m1/s1","CCCCCC(=O)C=CC1C(CC(=O)C1CCCCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.1175511,"('nist', '1215412')",335,1426432.375,3,0.720028141749,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1215412,"Bicyclo-prostaglandin E2",null,4,335.2217,"positive","[M+H]+","HCD",10,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"CGCZPIJMGKLVTQ-PUQPOMETSA-N","InChI=1S/C20H30O4/c1-2-3-8-16-17-13-19(22)15(14(17)11-12-18(16)21)9-6-4-5-7-10-20(23)24/h4,6,14-17H,2-3,5,7-13H2,1H3,(H,23,24)/b6-4-/t14-,15-,16?,17+/m0/s1","CCCCC1C2CC(=O)C(C2CCC1=O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.1175511,"('nist', '1133875')",335,1426432.375,4,0.733124436341,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1133875,"11,15-Dioxo-9S-hydroxy-5Z-prostenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"VSRXYLYXIXYEST-KZTWKYQFSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1","CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.1175511,"('nist', '1206820')",335,1426432.375,3,0.749323442511,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1206820,"13,14-Dihydro-15-ketoprostaglandin J2",null,4,335.2217,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"GCYWVCQBMLYQGZ-DAXSKMNVSA-N","InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,15-16,18H,2-3,5-6,8-11,13-14H2,1H3,(H,23,24)/b7-4-","CCCCCC(=O)CCC1C(C=CC1=O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.1175511,"('nist', '1133874')",335,1426432.375,3,0.780538073179,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1133874,"11,15-Dioxo-9S-hydroxy-5Z-prostenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"VSRXYLYXIXYEST-KZTWKYQFSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1","CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.1175511,"('nist', '1218495')",335,1426432.375,3,0.713046864796,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1218495,"11.beta.-Prostaglandin E2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"XEYBRNLFEZDVAW-YUOXZBOXSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19-/m0/s1","CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.1175511,"('nist', '1222220')",335,1426432.375,3,0.689691943749,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1222220,"9S,11R-Dihydroxy-15-oxo-5Z,13E-prostadienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"LOLJEILMPWPILA-AMFHKTBMSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1","CCCCCC(=O)C=CC1C(CC(C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.1175511,"('nist', '1132439')",335,1426432.375,16,0.630010143314,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1132439,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.1175511,"('nist', '1218496')",335,1426432.375,10,0.5057752343,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1218496,"11.beta.-Prostaglandin E2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"XEYBRNLFEZDVAW-YUOXZBOXSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19-/m0/s1","CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.1175511,"('nist', '1132440')",335,1426432.375,16,0.553290156039,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1132440,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.1175511,"('nist', '1207398')",335,1426432.375,4,0.776353726308,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1207398,"Prostaglandin K1",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"KJWZYMMLVHIVSU-IYCNHOCDSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,21H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+/m0/s1","CCCCCC(C=CC1C(C(=O)CC1=O)CCCCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.1175511,"('nist', '1218401')",335,1426432.375,3,0.778035568887,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1218401,"15-Ketoprostaglandin E1",null,4,335.2217,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"VXPBDCBTMSKCKZ-XQHNHVHJSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,19-/m1/s1","CCCCCC(=O)C=CC1C(CC(=O)C1CCCCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.1175511,"('nist', '1133876')",335,1426432.375,10,0.635922003208,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1133876,"11,15-Dioxo-9S-hydroxy-5Z-prostenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"VSRXYLYXIXYEST-KZTWKYQFSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1","CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.1175511,"('nist', '1135357')",335,1426432.375,12,0.675613425486,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1135357,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.1175511,"('nist', '1135358')",335,1426432.375,11,0.538484767545,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1135358,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.1175511,"('nist', '1207302')",335,1426432.375,3,0.732813438992,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1207302,"8-iso-15-Ketoprostaglandin F2.alpha.",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"LOLJEILMPWPILA-RLXHZABYSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17+,18-,19+/m0/s1","CCCCCC(=O)C=CC1C(CC(C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.1175511,"('nist', '1132438')",335,1426432.375,9,0.642823374417,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1132438,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.1175511,"('nist', '1218049')",335,1426432.375,3,0.755583346991,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1218049,"15-Deoxy-.DELTA.12,14-prostaglandin D2",null,4,335.2217,"positive","[M+H]+","HCD",1,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"QUGBPWLPAUHDTI-CSKMZLCOSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+","CCCCCC=CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.1175511,"('nist', '1139042')",335,1426432.375,12,0.509514468676,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1139042,"20-Carboxyarachidonic acid",null,4,335.2217,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"BGOJKUCHTMYINI-DTLRTWKJSA-N","InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10-","C(CCC(=O)O)CC=CCC=CCC=CCC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.1175511,"('nist', '1135355')",335,1426432.375,3,0.769654250799,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1135355,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.1175511,"('nist', '1207399')",335,1426432.375,5,0.591243643064,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1207399,"Prostaglandin K1",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"KJWZYMMLVHIVSU-IYCNHOCDSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,21H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+/m0/s1","CCCCCC(C=CC1C(C(=O)CC1=O)CCCCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.1175511,"('nist', '1219460')",335,1426432.375,4,0.732587554852,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1219460,".DELTA.12-Prostaglandin D2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"OBTVQKDILGZFPY-WBYUMCMISA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,13,15-16,18,21-22H,2-3,5-6,8-12,14H2,1H3,(H,24,25)/b7-4-,17-13+/t15-,16+,18-/m0/s1","CCCCCC(CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.1175511,"('nist', '1138517')",335,1426432.375,4,0.682274435139,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1138517,"5(S),6(R),15(R)-Lipoxin A4",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"IXAQOQZEOGMIQS-XKBKCPIJSA-N","InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4+,7-5-,13-9-,14-10-/t17-,18-,19?/m1/s1","CCCCCC(C=CC=CC=CC=CC(C(CCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.1175511,"('nist', '1140884')",335,1426432.375,3,0.666163581911,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1140884,"Bicyclo-prostaglandin E2",null,4,335.2217,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"CGCZPIJMGKLVTQ-PUQPOMETSA-N","InChI=1S/C20H30O4/c1-2-3-8-16-17-13-19(22)15(14(17)11-12-18(16)21)9-6-4-5-7-10-20(23)24/h4,6,14-17H,2-3,5,7-13H2,1H3,(H,23,24)/b6-4-/t14-,15-,16?,17+/m0/s1","CCCCC1C2CC(=O)C(C2CCC1=O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.1175511,"('nist', '1218052')",335,1426432.375,11,0.578554087644,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1218052,"15-Deoxy-.DELTA.12,14-prostaglandin D2",null,4,335.2217,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"QUGBPWLPAUHDTI-CSKMZLCOSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+","CCCCCC=CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.1175511,"('nist', '1207301')",335,1426432.375,3,0.79091654568,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1207301,"8-iso-15-Ketoprostaglandin F2.alpha.",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"LOLJEILMPWPILA-RLXHZABYSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17+,18-,19+/m0/s1","CCCCCC(=O)C=CC1C(CC(C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.1175511,"('nist', '1219461')",335,1426432.375,10,0.627380885653,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1219461,".DELTA.12-Prostaglandin D2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"OBTVQKDILGZFPY-WBYUMCMISA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,13,15-16,18,21-22H,2-3,5-6,8-12,14H2,1H3,(H,24,25)/b7-4-,17-13+/t15-,16+,18-/m0/s1","CCCCCC(CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.1175511,"('nist', '1139040')",335,1426432.375,4,0.74380496936,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1139040,"20-Carboxyarachidonic acid",null,4,335.2217,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"BGOJKUCHTMYINI-DTLRTWKJSA-N","InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10-","C(CCC(=O)O)CC=CCC=CCC=CCC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.1175511,"('nist', '1207397')",335,1426432.375,3,0.861075624716,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1207397,"Prostaglandin K1",null,4,335.2217,"positive","[M+H-H2O]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"KJWZYMMLVHIVSU-IYCNHOCDSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,21H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+/m0/s1","CCCCCC(C=CC1C(C(=O)CC1=O)CCCCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.1175511,"('nist', '1218051')",335,1426432.375,4,0.642330093631,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1218051,"15-Deoxy-.DELTA.12,14-prostaglandin D2",null,4,335.2217,"positive","[M+H]+","HCD",10,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"QUGBPWLPAUHDTI-CSKMZLCOSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+","CCCCCC=CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[6.1175511,"('nist', '1139041')",335,1426432.375,7,0.687208776701,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1139041,"20-Carboxyarachidonic acid",null,4,335.2217,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"BGOJKUCHTMYINI-DTLRTWKJSA-N","InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10-","C(CCC(=O)O)CC=CCC=CCC=CCC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1106521')",335,5159915.5,18,0.524068513769,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1106521,"13,14-Dihydro-15-ketoprostaglandin A2",null,3,335.2217,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C20H30O4",334.214409,"FMKLAIBZMCURLI-MELGOLLOSA-N","InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,13,15-16,18H,2-3,5-6,8-12,14H2,1H3,(H,23,24)/b7-4-/t16-,18?/m0/s1","CCCCCC(=O)CCC1C=CC(=O)C1CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1106775')",335,5159915.5,4,0.520866428661,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1106775,"Prostaglandin B2",null,3,335.2217,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C20H30O4",334.214409,"PRFXRIUZNKLRHM-UBNQNMCKSA-N","InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+","CCCCCC(C=CC1=C(C(=O)CC1)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1219479')",335,5159915.5,62,0.546501804088,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1219479,".DELTA.12-Prostaglandin D2",null,4,335.2217,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"OBTVQKDILGZFPY-WBYUMCMISA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,13,15-16,18,21-22H,2-3,5-6,8-12,14H2,1H3,(H,24,25)/b7-4-,17-13+/t15-,16+,18-/m0/s1","CCCCCC(CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1106774')",335,5159915.5,3,0.503586208145,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1106774,"Prostaglandin B2",null,3,335.2217,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C20H30O4",334.214409,"PRFXRIUZNKLRHM-UBNQNMCKSA-N","InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+","CCCCCC(C=CC1=C(C(=O)CC1)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1139044')",335,5159915.5,89,0.575326935242,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1139044,"20-Carboxyarachidonic acid",null,4,335.2217,"positive","[M+H]+","HCD",33,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"BGOJKUCHTMYINI-DTLRTWKJSA-N","InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10-","C(CCC(=O)O)CC=CCC=CCC=CCC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1106519')",335,5159915.5,8,0.558414334855,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1106519,"13,14-Dihydro-15-ketoprostaglandin A2",null,3,335.2217,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C20H30O4",334.214409,"FMKLAIBZMCURLI-MELGOLLOSA-N","InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,13,15-16,18H,2-3,5-6,8-12,14H2,1H3,(H,23,24)/b7-4-/t16-,18?/m0/s1","CCCCCC(=O)CCC1C=CC(=O)C1CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1139043')",335,5159915.5,85,0.614269660425,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1139043,"20-Carboxyarachidonic acid",null,4,335.2217,"positive","[M+H]+","HCD",26,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"BGOJKUCHTMYINI-DTLRTWKJSA-N","InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10-","C(CCC(=O)O)CC=CCC=CCC=CCC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1106517')",335,5159915.5,6,0.55939892644,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1106517,"13,14-Dihydro-15-ketoprostaglandin A2",null,3,335.2217,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C20H30O4",334.214409,"FMKLAIBZMCURLI-MELGOLLOSA-N","InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,13,15-16,18H,2-3,5-6,8-12,14H2,1H3,(H,23,24)/b7-4-/t16-,18?/m0/s1","CCCCCC(=O)CCC1C=CC(=O)C1CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1219463')",335,5159915.5,91,0.523364239944,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1219463,".DELTA.12-Prostaglandin D2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"OBTVQKDILGZFPY-WBYUMCMISA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,13,15-16,18,21-22H,2-3,5-6,8-12,14H2,1H3,(H,24,25)/b7-4-,17-13+/t15-,16+,18-/m0/s1","CCCCCC(CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1207303')",335,5159915.5,29,0.537433707983,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1207303,"8-iso-15-Ketoprostaglandin F2.alpha.",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"LOLJEILMPWPILA-RLXHZABYSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17+,18-,19+/m0/s1","CCCCCC(=O)C=CC1C(CC(C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1108015')",335,5159915.5,8,0.538461060252,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1108015,"5-trans-Prostaglandin D2",null,3,335.2217,"positive","[M+H-H2O]+","Q-TOF",3,"Agilent QTOF 6530",null,"C20H32O5",352.224974,"BHMBVRSPMRCCGG-RTYMFESYSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4+,13-12+","CCCCCC(C=CC1C(C(CC1=O)O)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1210722')",335,5159915.5,15,0.524403722711,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1210722,"Prostaglandin B2",null,4,335.2217,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"PRFXRIUZNKLRHM-UBNQNMCKSA-N","InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+","CCCCCC(C=CC1=C(C(=O)CC1)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1055070')",335,5159915.5,7,0.532581994303,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1055070,"Prostaglandin E2",null,2,335.2217,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C20H32O5",352.224974,"XEYBRNLFEZDVAW-ARSRFYASSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1","CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1106518')",335,5159915.5,7,0.570914354915,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1106518,"13,14-Dihydro-15-ketoprostaglandin A2",null,3,335.2217,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C20H30O4",334.214409,"FMKLAIBZMCURLI-MELGOLLOSA-N","InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,13,15-16,18H,2-3,5-6,8-12,14H2,1H3,(H,23,24)/b7-4-/t16-,18?/m0/s1","CCCCCC(=O)CCC1C=CC(=O)C1CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1108016')",335,5159915.5,8,0.548711597141,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1108016,"5-trans-Prostaglandin D2",null,3,335.2217,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C20H32O5",352.224974,"BHMBVRSPMRCCGG-RTYMFESYSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4+,13-12+","CCCCCC(C=CC1C(C(CC1=O)O)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1106520')",335,5159915.5,11,0.573058013674,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1106520,"13,14-Dihydro-15-ketoprostaglandin A2",null,3,335.2217,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C20H30O4",334.214409,"FMKLAIBZMCURLI-MELGOLLOSA-N","InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,13,15-16,18H,2-3,5-6,8-12,14H2,1H3,(H,23,24)/b7-4-/t16-,18?/m0/s1","CCCCCC(=O)CCC1C=CC(=O)C1CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1139045')",335,5159915.5,76,0.518628005398,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1139045,"20-Carboxyarachidonic acid",null,4,335.2217,"positive","[M+H]+","HCD",43,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"BGOJKUCHTMYINI-DTLRTWKJSA-N","InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10-","C(CCC(=O)O)CC=CCC=CCC=CCC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1207400')",335,5159915.5,42,0.511440088258,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1207400,"Prostaglandin K1",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"KJWZYMMLVHIVSU-IYCNHOCDSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,21H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+/m0/s1","CCCCCC(C=CC1C(C(=O)CC1=O)CCCCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1215413')",335,5159915.5,34,0.502441201208,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1215413,"Bicyclo-prostaglandin E2",null,4,335.2217,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"CGCZPIJMGKLVTQ-PUQPOMETSA-N","InChI=1S/C20H30O4/c1-2-3-8-16-17-13-19(22)15(14(17)11-12-18(16)21)9-6-4-5-7-10-20(23)24/h4,6,14-17H,2-3,5,7-13H2,1H3,(H,23,24)/b6-4-/t14-,15-,16?,17+/m0/s1","CCCCC1C2CC(=O)C(C2CCC1=O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1108018')",335,5159915.5,22,0.578280038598,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1108018,"5-trans-Prostaglandin D2",null,3,335.2217,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C20H32O5",352.224974,"BHMBVRSPMRCCGG-RTYMFESYSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4+,13-12+","CCCCCC(C=CC1C(C(CC1=O)O)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1218496')",335,5159915.5,74,0.531964009301,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1218496,"11.beta.-Prostaglandin E2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"XEYBRNLFEZDVAW-YUOXZBOXSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19-/m0/s1","CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1132441')",335,5159915.5,107,0.608874433558,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1132441,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",26,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1132440')",335,5159915.5,85,0.584081822002,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1132440,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1108019')",335,5159915.5,44,0.560458849243,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1108019,"5-trans-Prostaglandin D2",null,3,335.2217,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C20H32O5",352.224974,"BHMBVRSPMRCCGG-RTYMFESYSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4+,13-12+","CCCCCC(C=CC1C(C(CC1=O)O)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1218054')",335,5159915.5,70,0.508368536502,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1218054,"15-Deoxy-.DELTA.12,14-prostaglandin D2",null,4,335.2217,"positive","[M+H]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"QUGBPWLPAUHDTI-CSKMZLCOSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+","CCCCCC=CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1219462')",335,5159915.5,80,0.580840520426,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1219462,".DELTA.12-Prostaglandin D2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",23,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"OBTVQKDILGZFPY-WBYUMCMISA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,13,15-16,18,21-22H,2-3,5-6,8-12,14H2,1H3,(H,24,25)/b7-4-,17-13+/t15-,16+,18-/m0/s1","CCCCCC(CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1218498')",335,5159915.5,85,0.510483116831,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1218498,"11.beta.-Prostaglandin E2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",30,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"XEYBRNLFEZDVAW-YUOXZBOXSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19-/m0/s1","CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1207401')",335,5159915.5,64,0.520657386448,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1207401,"Prostaglandin K1",null,4,335.2217,"positive","[M+H-H2O]+","HCD",26,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"KJWZYMMLVHIVSU-IYCNHOCDSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,21H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+/m0/s1","CCCCCC(C=CC1C(C(=O)CC1=O)CCCCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1135358')",335,5159915.5,74,0.561202562675,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1135358,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1139042')",335,5159915.5,77,0.569468396197,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1139042,"20-Carboxyarachidonic acid",null,4,335.2217,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"BGOJKUCHTMYINI-DTLRTWKJSA-N","InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10-","C(CCC(=O)O)CC=CCC=CCC=CCC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1108017')",335,5159915.5,13,0.567344106847,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1108017,"5-trans-Prostaglandin D2",null,3,335.2217,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C20H32O5",352.224974,"BHMBVRSPMRCCGG-RTYMFESYSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4+,13-12+","CCCCCC(C=CC1C(C(CC1=O)O)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1218053')",335,5159915.5,70,0.559582334028,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1218053,"15-Deoxy-.DELTA.12,14-prostaglandin D2",null,4,335.2217,"positive","[M+H]+","HCD",23,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"QUGBPWLPAUHDTI-CSKMZLCOSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+","CCCCCC=CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1132450')",335,5159915.5,72,0.55492123248,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1132450,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1106777')",335,5159915.5,11,0.531947729791,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1106777,"Prostaglandin B2",null,3,335.2217,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C20H30O4",334.214409,"PRFXRIUZNKLRHM-UBNQNMCKSA-N","InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+","CCCCCC(C=CC1=C(C(=O)CC1)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1218052')",335,5159915.5,56,0.519060956572,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1218052,"15-Deoxy-.DELTA.12,14-prostaglandin D2",null,4,335.2217,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"QUGBPWLPAUHDTI-CSKMZLCOSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+","CCCCCC=CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1106773')",335,5159915.5,4,0.50309331674,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1106773,"Prostaglandin B2",null,3,335.2217,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C20H30O4",334.214409,"PRFXRIUZNKLRHM-UBNQNMCKSA-N","InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+","CCCCCC(C=CC1=C(C(=O)CC1)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1139052')",335,5159915.5,49,0.51644257487,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1139052,"20-Carboxyarachidonic acid",null,4,335.2217,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"BGOJKUCHTMYINI-DTLRTWKJSA-N","InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10-","C(CCC(=O)O)CC=CCC=CCC=CCC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1106776')",335,5159915.5,4,0.516171208631,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1106776,"Prostaglandin B2",null,3,335.2217,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C20H30O4",334.214409,"PRFXRIUZNKLRHM-UBNQNMCKSA-N","InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+","CCCCCC(C=CC1=C(C(=O)CC1)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1206822')",335,5159915.5,7,0.551087023824,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1206822,"13,14-Dihydro-15-ketoprostaglandin J2",null,4,335.2217,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"GCYWVCQBMLYQGZ-DAXSKMNVSA-N","InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,15-16,18H,2-3,5-6,8-11,13-14H2,1H3,(H,23,24)/b7-4-","CCCCCC(=O)CCC1C(C=CC1=O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1219461')",335,5159915.5,75,0.535862779803,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1219461,".DELTA.12-Prostaglandin D2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"OBTVQKDILGZFPY-WBYUMCMISA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,13,15-16,18,21-22H,2-3,5-6,8-12,14H2,1H3,(H,24,25)/b7-4-,17-13+/t15-,16+,18-/m0/s1","CCCCCC(CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1218497')",335,5159915.5,81,0.551962425954,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1218497,"11.beta.-Prostaglandin E2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",23,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"XEYBRNLFEZDVAW-YUOXZBOXSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19-/m0/s1","CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1135359')",335,5159915.5,78,0.582611832768,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1135359,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",26,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[4.4207756,"('nist', '1132442')",335,5159915.5,104,0.575279294155,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1132442,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",33,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9393355,"('nist', '1138518')",335,5171420.5,11,0.536776972112,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1138518,"5(S),6(R),15(R)-Lipoxin A4",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"IXAQOQZEOGMIQS-XKBKCPIJSA-N","InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4+,7-5-,13-9-,14-10-/t17-,18-,19?/m1/s1","CCCCCC(C=CC=CC=CC=CC(C(CCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9393355,"('nist', '1135356')",335,5171420.5,7,0.7852678034,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1135356,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9393355,"('nist', '1218402')",335,5171420.5,15,0.579207705184,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1218402,"15-Ketoprostaglandin E1",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"VXPBDCBTMSKCKZ-XQHNHVHJSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,19-/m1/s1","CCCCCC(=O)C=CC1C(CC(=O)C1CCCCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9393355,"('nist', '1133875')",335,5171420.5,3,0.824914412006,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1133875,"11,15-Dioxo-9S-hydroxy-5Z-prostenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"VSRXYLYXIXYEST-KZTWKYQFSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1","CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9393355,"('nist', '1207303')",335,5171420.5,10,0.521030564966,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1207303,"8-iso-15-Ketoprostaglandin F2.alpha.",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"LOLJEILMPWPILA-RLXHZABYSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17+,18-,19+/m0/s1","CCCCCC(=O)C=CC1C(CC(C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9393355,"('nist', '1222220')",335,5171420.5,4,0.708020422466,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1222220,"9S,11R-Dihydroxy-15-oxo-5Z,13E-prostadienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"LOLJEILMPWPILA-AMFHKTBMSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1","CCCCCC(=O)C=CC1C(CC(C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9393355,"('nist', '1132439')",335,5171420.5,16,0.723862004709,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1132439,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9393355,"('nist', '1218496')",335,5171420.5,15,0.639402700546,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1218496,"11.beta.-Prostaglandin E2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"XEYBRNLFEZDVAW-YUOXZBOXSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19-/m0/s1","CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9393355,"('nist', '1132440')",335,5171420.5,20,0.561790385495,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1132440,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9393355,"('nist', '1218401')",335,5171420.5,3,0.867881701012,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1218401,"15-Ketoprostaglandin E1",null,4,335.2217,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"VXPBDCBTMSKCKZ-XQHNHVHJSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,19-/m1/s1","CCCCCC(=O)C=CC1C(CC(=O)C1CCCCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9393355,"('nist', '1133876')",335,5171420.5,12,0.658900560142,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1133876,"11,15-Dioxo-9S-hydroxy-5Z-prostenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"VSRXYLYXIXYEST-KZTWKYQFSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1","CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9393355,"('nist', '1135357')",335,5171420.5,15,0.712527873585,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1135357,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9393355,"('nist', '1135358')",335,5171420.5,18,0.560153837561,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1135358,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9393355,"('nist', '1132438')",335,5171420.5,5,0.832753471198,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1132438,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9393355,"('nist', '1207399')",335,5171420.5,3,0.669071210839,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1207399,"Prostaglandin K1",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"KJWZYMMLVHIVSU-IYCNHOCDSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,21H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+/m0/s1","CCCCCC(C=CC1C(C(=O)CC1=O)CCCCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9393355,"('nist', '1219460')",335,5171420.5,4,0.893127222558,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1219460,".DELTA.12-Prostaglandin D2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"OBTVQKDILGZFPY-WBYUMCMISA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,13,15-16,18,21-22H,2-3,5-6,8-12,14H2,1H3,(H,24,25)/b7-4-,17-13+/t15-,16+,18-/m0/s1","CCCCCC(CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9393355,"('nist', '1138517')",335,5171420.5,4,0.844988950887,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1138517,"5(S),6(R),15(R)-Lipoxin A4",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"IXAQOQZEOGMIQS-XKBKCPIJSA-N","InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4+,7-5-,13-9-,14-10-/t17-,18-,19?/m1/s1","CCCCCC(C=CC=CC=CC=CC(C(CCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9393355,"('nist', '1218052')",335,5171420.5,12,0.611250698325,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1218052,"15-Deoxy-.DELTA.12,14-prostaglandin D2",null,4,335.2217,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"QUGBPWLPAUHDTI-CSKMZLCOSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+","CCCCCC=CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9393355,"('nist', '1219461')",335,5171420.5,15,0.663679858465,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1219461,".DELTA.12-Prostaglandin D2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"OBTVQKDILGZFPY-WBYUMCMISA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,13,15-16,18,21-22H,2-3,5-6,8-12,14H2,1H3,(H,24,25)/b7-4-,17-13+/t15-,16+,18-/m0/s1","CCCCCC(CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9393355,"('nist', '1139040')",335,5171420.5,3,0.83140743234,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1139040,"20-Carboxyarachidonic acid",null,4,335.2217,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"BGOJKUCHTMYINI-DTLRTWKJSA-N","InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10-","C(CCC(=O)O)CC=CCC=CCC=CCC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9393355,"('nist', '1218051')",335,5171420.5,3,0.807936246705,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1218051,"15-Deoxy-.DELTA.12,14-prostaglandin D2",null,4,335.2217,"positive","[M+H]+","HCD",10,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"QUGBPWLPAUHDTI-CSKMZLCOSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+","CCCCCC=CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9393355,"('nist', '1139041')",335,5171420.5,9,0.767308832347,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1139041,"20-Carboxyarachidonic acid",null,4,335.2217,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"BGOJKUCHTMYINI-DTLRTWKJSA-N","InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10-","C(CCC(=O)O)CC=CCC=CCC=CCC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9696487,"('nist', '1206820')",335,1303856.25,3,0.780857066405,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1206820,"13,14-Dihydro-15-ketoprostaglandin J2",null,4,335.2217,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"GCYWVCQBMLYQGZ-DAXSKMNVSA-N","InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,15-16,18H,2-3,5-6,8-11,13-14H2,1H3,(H,23,24)/b7-4-","CCCCCC(=O)CCC1C(C=CC1=O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9696487,"('nist', '1132439')",335,1303856.25,3,0.805483421861,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1132439,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9696487,"('nist', '1132440')",335,1303856.25,3,0.556717900564,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1132440,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9696487,"('nist', '1133876')",335,1303856.25,3,0.680880970394,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1133876,"11,15-Dioxo-9S-hydroxy-5Z-prostenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"VSRXYLYXIXYEST-KZTWKYQFSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1","CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9696487,"('nist', '1135357')",335,1303856.25,3,0.765360562243,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1135357,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9696487,"('nist', '1218052')",335,1303856.25,3,0.697537136791,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1218052,"15-Deoxy-.DELTA.12,14-prostaglandin D2",null,4,335.2217,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"QUGBPWLPAUHDTI-CSKMZLCOSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+","CCCCCC=CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9696487,"('nist', '1218051')",335,1303856.25,3,0.700690030242,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1218051,"15-Deoxy-.DELTA.12,14-prostaglandin D2",null,4,335.2217,"positive","[M+H]+","HCD",10,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"QUGBPWLPAUHDTI-CSKMZLCOSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+","CCCCCC=CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9696487,"('nist', '1139041')",335,1303856.25,3,0.683042821789,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_A_EthAce__102040eV_80to1200_S1_Run69_spectral_hits.csv.gz","nist",1139041,"20-Carboxyarachidonic acid",null,4,335.2217,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"BGOJKUCHTMYINI-DTLRTWKJSA-N","InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10-","C(CCC(=O)O)CC=CCC=CCC=CCC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9790989,"('nist', '1138518')",335,2533580.5,3,0.614101281342,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1138518,"5(S),6(R),15(R)-Lipoxin A4",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"IXAQOQZEOGMIQS-XKBKCPIJSA-N","InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4+,7-5-,13-9-,14-10-/t17-,18-,19?/m1/s1","CCCCCC(C=CC=CC=CC=CC(C(CCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9790989,"('nist', '1218050')",335,2533580.5,3,0.887558503379,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1218050,"15-Deoxy-.DELTA.12,14-prostaglandin D2",null,4,335.2217,"positive","[M+H]+","HCD",3,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"QUGBPWLPAUHDTI-CSKMZLCOSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+","CCCCCC=CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9790989,"('nist', '1218402')",335,2533580.5,3,0.563685348254,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1218402,"15-Ketoprostaglandin E1",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"VXPBDCBTMSKCKZ-XQHNHVHJSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,19-/m1/s1","CCCCCC(=O)C=CC1C(CC(=O)C1CCCCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9790989,"('nist', '1222221')",335,2533580.5,3,0.51019189146,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1222221,"9S,11R-Dihydroxy-15-oxo-5Z,13E-prostadienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"LOLJEILMPWPILA-AMFHKTBMSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1","CCCCCC(=O)C=CC1C(CC(C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9790989,"('nist', '1206820')",335,2533580.5,3,0.756021374479,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1206820,"13,14-Dihydro-15-ketoprostaglandin J2",null,4,335.2217,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"GCYWVCQBMLYQGZ-DAXSKMNVSA-N","InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,15-16,18H,2-3,5-6,8-11,13-14H2,1H3,(H,23,24)/b7-4-","CCCCCC(=O)CCC1C(C=CC1=O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9790989,"('nist', '1132439')",335,2533580.5,4,0.692155527519,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1132439,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9790989,"('nist', '1218496')",335,2533580.5,5,0.569359206445,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1218496,"11.beta.-Prostaglandin E2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"XEYBRNLFEZDVAW-YUOXZBOXSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19-/m0/s1","CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9790989,"('nist', '1132440')",335,2533580.5,7,0.548481795643,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1132440,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9790989,"('nist', '1133876')",335,2533580.5,4,0.684150426925,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1133876,"11,15-Dioxo-9S-hydroxy-5Z-prostenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"VSRXYLYXIXYEST-KZTWKYQFSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1","CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9790989,"('nist', '1135357')",335,2533580.5,3,0.735691706863,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1135357,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9790989,"('nist', '1135358')",335,2533580.5,5,0.564996663726,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1135358,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9790989,"('nist', '1132438')",335,2533580.5,3,0.939746991408,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1132438,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9790989,"('nist', '1218049')",335,2533580.5,3,0.783012011904,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1218049,"15-Deoxy-.DELTA.12,14-prostaglandin D2",null,4,335.2217,"positive","[M+H]+","HCD",1,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"QUGBPWLPAUHDTI-CSKMZLCOSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+","CCCCCC=CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9790989,"('nist', '1218052')",335,2533580.5,3,0.638702178509,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1218052,"15-Deoxy-.DELTA.12,14-prostaglandin D2",null,4,335.2217,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"QUGBPWLPAUHDTI-CSKMZLCOSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+","CCCCCC=CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9790989,"('nist', '1219461')",335,2533580.5,3,0.632567209488,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1219461,".DELTA.12-Prostaglandin D2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"OBTVQKDILGZFPY-WBYUMCMISA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,13,15-16,18,21-22H,2-3,5-6,8-12,14H2,1H3,(H,24,25)/b7-4-,17-13+/t15-,16+,18-/m0/s1","CCCCCC(CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9790989,"('nist', '1218051')",335,2533580.5,3,0.700095417238,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1218051,"15-Deoxy-.DELTA.12,14-prostaglandin D2",null,4,335.2217,"positive","[M+H]+","HCD",10,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"QUGBPWLPAUHDTI-CSKMZLCOSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+","CCCCCC=CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9790989,"('nist', '1139041')",335,2533580.5,3,0.711885345916,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_C_Root-Exudate-Control_B_EthAce__205060eV_80to1200_S1_Run78_spectral_hits.csv.gz","nist",1139041,"20-Carboxyarachidonic acid",null,4,335.2217,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"BGOJKUCHTMYINI-DTLRTWKJSA-N","InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10-","C(CCC(=O)O)CC=CCC=CCC=CCC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9611733,"('nist', '1138518')",335,4371510.5,10,0.593963524212,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1138518,"5(S),6(R),15(R)-Lipoxin A4",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"IXAQOQZEOGMIQS-XKBKCPIJSA-N","InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4+,7-5-,13-9-,14-10-/t17-,18-,19?/m1/s1","CCCCCC(C=CC=CC=CC=CC(C(CCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9611733,"('nist', '1135356')",335,4371510.5,7,0.839333021107,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1135356,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9611733,"('nist', '1218402')",335,4371510.5,16,0.528621416097,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1218402,"15-Ketoprostaglandin E1",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"VXPBDCBTMSKCKZ-XQHNHVHJSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,19-/m1/s1","CCCCCC(=O)C=CC1C(CC(=O)C1CCCCCCC(=O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9611733,"('nist', '1222220')",335,4371510.5,4,0.771622154376,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1222220,"9S,11R-Dihydroxy-15-oxo-5Z,13E-prostadienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"LOLJEILMPWPILA-AMFHKTBMSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1","CCCCCC(=O)C=CC1C(CC(C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9611733,"('nist', '1132439')",335,4371510.5,16,0.734689821608,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1132439,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9611733,"('nist', '1218496')",335,4371510.5,17,0.523449502899,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1218496,"11.beta.-Prostaglandin E2",null,4,335.2217,"positive","[M+H-H2O]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"XEYBRNLFEZDVAW-YUOXZBOXSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19-/m0/s1","CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9611733,"('nist', '1132440')",335,4371510.5,23,0.558576812381,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1132440,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9611733,"('nist', '1133876')",335,4371510.5,13,0.699607970074,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1133876,"11,15-Dioxo-9S-hydroxy-5Z-prostenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"VSRXYLYXIXYEST-KZTWKYQFSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1","CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9611733,"('nist', '1135357')",335,4371510.5,15,0.705248341409,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1135357,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9611733,"('nist', '1135358')",335,4371510.5,18,0.50341514375,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1135358,"5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"PTJFJXLGRSTECQ-QNCDDMJDSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-","C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9611733,"('nist', '1207302')",335,4371510.5,4,0.806655629888,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1207302,"8-iso-15-Ketoprostaglandin F2.alpha.",null,4,335.2217,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"LOLJEILMPWPILA-RLXHZABYSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17+,18-,19+/m0/s1","CCCCCC(=O)C=CC1C(CC(C1CC=CCCCC(=O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9611733,"('nist', '1132438')",335,4371510.5,3,0.861163144563,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1132438,"9S,11R,15S-Trihydroxy-5Z,13E,17Z-prostatrienoic acid",null,4,335.2217,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"SAKGBZWJAIABSY-SAMSIYEGSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1","CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9611733,"('nist', '1139042')",335,4371510.5,19,0.530645228374,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1139042,"20-Carboxyarachidonic acid",null,4,335.2217,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"BGOJKUCHTMYINI-DTLRTWKJSA-N","InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10-","C(CCC(=O)O)CC=CCC=CCC=CCC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
[5.9611733,"('nist', '1218052')",335,4371510.5,14,0.65219274584,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1218052,"15-Deoxy-.DELTA.12,14-prostaglandin D2",null,4,335.2217,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"QUGBPWLPAUHDTI-CSKMZLCOSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+","CCCCCC=CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
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[5.9611733,"('nist', '1139041')",335,4371510.5,10,0.759618527157,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_B_EthAce__205060eV_80to1200_S1_Run75_spectral_hits.csv.gz","nist",1139041,"20-Carboxyarachidonic acid",null,4,335.2217,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"BGOJKUCHTMYINI-DTLRTWKJSA-N","InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10-","C(CCC(=O)O)CC=CCC=CCC=CCC=CCCCC(=O)O",5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,335,9.62]
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[4.5815564,"('nist', '1132384')",353,4011262.25,3,0.71358851722,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1132384,"15(R),19(R)-Hydroxyprostaglandin F2.alpha.",null,4,353.2323,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C20H34O6",370.235538,"UBWZMPMLSDJDSU-ZYPCAQTJSA-N","InChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-19,21-24H,3,5-10,13H2,1H3,(H,25,26)/b4-2-,12-11+/t14-,15-,16-,17-,18+,19-/m1/s1","CC(CCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O)O",2185,"ND","GenotypeAN2",-366560.637885,140986.713659,-2.59996582921,0.0354269262483,"353.2165@10.21",0.142159803308,353,10.21]
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[4.5815564,"('nist', '1132316')",353,4011262.25,3,0.763181941809,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_2_MaizeRoot-WT-NoDrought_A_MeOH__102040eV_80to1200_S1_Run22_spectral_hits.csv.gz","nist",1132316,"19(R)-Hydroxyprostaglandin F2.alpha.",null,4,353.2323,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H34O6",370.235538,"UBWZMPMLSDJDSU-OQRQNLQMSA-N","InChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-19,21-24H,3,5-10,13H2,1H3,(H,25,26)/b4-2-,12-11+/t14-,15+,16-,17-,18+,19-/m1/s1","CC(CCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O)O",2185,"ND","GenotypeAN2",-366560.637885,140986.713659,-2.59996582921,0.0354269262483,"353.2165@10.21",0.142159803308,353,10.21]
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[4.5768841,"('nist', '1132101')",353,9389956,4,0.841897008487,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1132101,"15(R),19(R)-Hydroxyprostaglandin E1",null,4,353.2323,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H34O6",370.235538,"QVVXWHIDRKRPMO-OXSULFDNSA-N","InChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h11-12,14-17,19,21-22,24H,2-10,13H2,1H3,(H,25,26)/b12-11+/t14?,15?,16?,17-,19?/m1/s1","CC(CCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O)O",2185,"ND","GenotypeAN2",-366560.637885,140986.713659,-2.59996582921,0.0354269262483,"353.2165@10.21",0.142159803308,353,10.21]
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[4.5768841,"('nist', '1206070')",353,9389956,3,0.771784230602,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1206070,"6,15-Diketo-13,14-dihydro Prostaglandin F1.alpha.",null,4,353.2323,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H34O6",370.235538,"KBHLXKOKUVJZIS-MKXGPGLRSA-N","InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h16-19,23-24H,2-13H2,1H3,(H,25,26)/t16-,17-,18-,19+/m1/s1","CCCCCC(=O)CCC1C(CC(C1CC(=O)CCCCC(=O)O)O)O",2185,"ND","GenotypeAN2",-366560.637885,140986.713659,-2.59996582921,0.0354269262483,"353.2165@10.21",0.142159803308,353,10.21]
[4.5768841,"('nist', '1206070')",353,9389956,3,0.771784230602,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1206070,"6,15-Diketo-13,14-dihydro Prostaglandin F1.alpha.",null,4,353.2323,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H34O6",370.235538,"KBHLXKOKUVJZIS-MKXGPGLRSA-N","InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h16-19,23-24H,2-13H2,1H3,(H,25,26)/t16-,17-,18-,19+/m1/s1","CCCCCC(=O)CCC1C(CC(C1CC(=O)CCCCC(=O)O)O)O",2349,"ND","GenotypeAN2",-123239.143108,40092.5340957,-3.07386763863,0.017969547115,"353.2163@8.44",0.0975093720743,353,8.44]
[4.5768841,"('nist', '1132384')",353,9389956,3,0.738679487411,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1132384,"15(R),19(R)-Hydroxyprostaglandin F2.alpha.",null,4,353.2323,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C20H34O6",370.235538,"UBWZMPMLSDJDSU-ZYPCAQTJSA-N","InChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-19,21-24H,3,5-10,13H2,1H3,(H,25,26)/b4-2-,12-11+/t14-,15-,16-,17-,18+,19-/m1/s1","CC(CCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O)O",2185,"ND","GenotypeAN2",-366560.637885,140986.713659,-2.59996582921,0.0354269262483,"353.2165@10.21",0.142159803308,353,10.21]
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[4.5768841,"('nist', '1132315')",353,9389956,4,0.848426858799,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1132315,"19(R)-Hydroxyprostaglandin F2.alpha.",null,4,353.2323,"positive","[M+H-H2O]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C20H34O6",370.235538,"UBWZMPMLSDJDSU-OQRQNLQMSA-N","InChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-19,21-24H,3,5-10,13H2,1H3,(H,25,26)/b4-2-,12-11+/t14-,15+,16-,17-,18+,19-/m1/s1","CC(CCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O)O",2185,"ND","GenotypeAN2",-366560.637885,140986.713659,-2.59996582921,0.0354269262483,"353.2165@10.21",0.142159803308,353,10.21]
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[4.5768841,"('nist', '1206069')",353,9389956,3,0.844559684808,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1206069,"6,15-Diketo-13,14-dihydro Prostaglandin F1.alpha.",null,4,353.2323,"positive","[M+H-H2O]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C20H34O6",370.235538,"KBHLXKOKUVJZIS-MKXGPGLRSA-N","InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h16-19,23-24H,2-13H2,1H3,(H,25,26)/t16-,17-,18-,19+/m1/s1","CCCCCC(=O)CCC1C(CC(C1CC(=O)CCCCC(=O)O)O)O",2185,"ND","GenotypeAN2",-366560.637885,140986.713659,-2.59996582921,0.0354269262483,"353.2165@10.21",0.142159803308,353,10.21]
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[4.5768841,"('nist', '1133853')",353,9389956,3,0.738780772021,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1133853,"11,15-Dioxo-9S-hydroxy-5Z-prostenoic acid",null,4,353.2323,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"VSRXYLYXIXYEST-KZTWKYQFSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1","CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O",2185,"ND","GenotypeAN2",-366560.637885,140986.713659,-2.59996582921,0.0354269262483,"353.2165@10.21",0.142159803308,353,10.21]
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[4.5768841,"('nist', '1133854')",353,9389956,3,0.551693841727,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1133854,"11,15-Dioxo-9S-hydroxy-5Z-prostenoic acid",null,4,353.2323,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"VSRXYLYXIXYEST-KZTWKYQFSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1","CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O",2185,"ND","GenotypeAN2",-366560.637885,140986.713659,-2.59996582921,0.0354269262483,"353.2165@10.21",0.142159803308,353,10.21]
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[4.5768841,"('nist', '1132102')",353,9389956,4,0.730436947582,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1132102,"15(R),19(R)-Hydroxyprostaglandin E1",null,4,353.2323,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C20H34O6",370.235538,"QVVXWHIDRKRPMO-OXSULFDNSA-N","InChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h11-12,14-17,19,21-22,24H,2-10,13H2,1H3,(H,25,26)/b12-11+/t14?,15?,16?,17-,19?/m1/s1","CC(CCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O)O",2185,"ND","GenotypeAN2",-366560.637885,140986.713659,-2.59996582921,0.0354269262483,"353.2165@10.21",0.142159803308,353,10.21]
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[4.5768841,"('nist', '1132383')",353,9389956,3,0.846686674941,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1132383,"15(R),19(R)-Hydroxyprostaglandin F2.alpha.",null,4,353.2323,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H34O6",370.235538,"UBWZMPMLSDJDSU-ZYPCAQTJSA-N","InChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-19,21-24H,3,5-10,13H2,1H3,(H,25,26)/b4-2-,12-11+/t14-,15-,16-,17-,18+,19-/m1/s1","CC(CCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O)O",2185,"ND","GenotypeAN2",-366560.637885,140986.713659,-2.59996582921,0.0354269262483,"353.2165@10.21",0.142159803308,353,10.21]
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[4.5768841,"('nist', '1132382')",353,9389956,3,0.889706674224,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1132382,"15(R),19(R)-Hydroxyprostaglandin F2.alpha.",null,4,353.2323,"positive","[M+H-H2O]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C20H34O6",370.235538,"UBWZMPMLSDJDSU-ZYPCAQTJSA-N","InChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-19,21-24H,3,5-10,13H2,1H3,(H,25,26)/b4-2-,12-11+/t14-,15-,16-,17-,18+,19-/m1/s1","CC(CCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O)O",2185,"ND","GenotypeAN2",-366560.637885,140986.713659,-2.59996582921,0.0354269262483,"353.2165@10.21",0.142159803308,353,10.21]
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[4.5768841,"('nist', '1132316')",353,9389956,3,0.798414396812,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1132316,"19(R)-Hydroxyprostaglandin F2.alpha.",null,4,353.2323,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H34O6",370.235538,"UBWZMPMLSDJDSU-OQRQNLQMSA-N","InChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-19,21-24H,3,5-10,13H2,1H3,(H,25,26)/b4-2-,12-11+/t14-,15+,16-,17-,18+,19-/m1/s1","CC(CCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O)O",2185,"ND","GenotypeAN2",-366560.637885,140986.713659,-2.59996582921,0.0354269262483,"353.2165@10.21",0.142159803308,353,10.21]
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[4.5768841,"('nist', '1133851')",353,9389956,3,0.845598678456,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1133851,"11,15-Dioxo-9S-hydroxy-5Z-prostenoic acid",null,4,353.2323,"positive","[M+H]+","HCD",1,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"VSRXYLYXIXYEST-KZTWKYQFSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1","CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O",2185,"ND","GenotypeAN2",-366560.637885,140986.713659,-2.59996582921,0.0354269262483,"353.2165@10.21",0.142159803308,353,10.21]
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[4.5768841,"('nist', '1132317')",353,9389956,4,0.677761282923,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1132317,"19(R)-Hydroxyprostaglandin F2.alpha.",null,4,353.2323,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C20H34O6",370.235538,"UBWZMPMLSDJDSU-OQRQNLQMSA-N","InChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-19,21-24H,3,5-10,13H2,1H3,(H,25,26)/b4-2-,12-11+/t14-,15+,16-,17-,18+,19-/m1/s1","CC(CCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O)O",2185,"ND","GenotypeAN2",-366560.637885,140986.713659,-2.59996582921,0.0354269262483,"353.2165@10.21",0.142159803308,353,10.21]
[4.5768841,"('nist', '1132317')",353,9389956,4,0.677761282923,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_5_MaizeRoot-WT-Drought_A_MeOH__102040eV_80to1200_S1_Run19_spectral_hits.csv.gz","nist",1132317,"19(R)-Hydroxyprostaglandin F2.alpha.",null,4,353.2323,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C20H34O6",370.235538,"UBWZMPMLSDJDSU-OQRQNLQMSA-N","InChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-19,21-24H,3,5-10,13H2,1H3,(H,25,26)/b4-2-,12-11+/t14-,15+,16-,17-,18+,19-/m1/s1","CC(CCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O)O",2349,"ND","GenotypeAN2",-123239.143108,40092.5340957,-3.07386763863,0.017969547115,"353.2163@8.44",0.0975093720743,353,8.44]
[4.5802022,"('nist', '1132101')",353,4652972.5,4,0.780633624395,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1132101,"15(R),19(R)-Hydroxyprostaglandin E1",null,4,353.2323,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H34O6",370.235538,"QVVXWHIDRKRPMO-OXSULFDNSA-N","InChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h11-12,14-17,19,21-22,24H,2-10,13H2,1H3,(H,25,26)/b12-11+/t14?,15?,16?,17-,19?/m1/s1","CC(CCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O)O",2185,"ND","GenotypeAN2",-366560.637885,140986.713659,-2.59996582921,0.0354269262483,"353.2165@10.21",0.142159803308,353,10.21]
[4.5802022,"('nist', '1132101')",353,4652972.5,4,0.780633624395,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1132101,"15(R),19(R)-Hydroxyprostaglandin E1",null,4,353.2323,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H34O6",370.235538,"QVVXWHIDRKRPMO-OXSULFDNSA-N","InChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h11-12,14-17,19,21-22,24H,2-10,13H2,1H3,(H,25,26)/b12-11+/t14?,15?,16?,17-,19?/m1/s1","CC(CCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O)O",2349,"ND","GenotypeAN2",-123239.143108,40092.5340957,-3.07386763863,0.017969547115,"353.2163@8.44",0.0975093720743,353,8.44]
[4.5802022,"('nist', '1206070')",353,4652972.5,3,0.719054922741,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1206070,"6,15-Diketo-13,14-dihydro Prostaglandin F1.alpha.",null,4,353.2323,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H34O6",370.235538,"KBHLXKOKUVJZIS-MKXGPGLRSA-N","InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h16-19,23-24H,2-13H2,1H3,(H,25,26)/t16-,17-,18-,19+/m1/s1","CCCCCC(=O)CCC1C(CC(C1CC(=O)CCCCC(=O)O)O)O",2185,"ND","GenotypeAN2",-366560.637885,140986.713659,-2.59996582921,0.0354269262483,"353.2165@10.21",0.142159803308,353,10.21]
[4.5802022,"('nist', '1206070')",353,4652972.5,3,0.719054922741,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1206070,"6,15-Diketo-13,14-dihydro Prostaglandin F1.alpha.",null,4,353.2323,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H34O6",370.235538,"KBHLXKOKUVJZIS-MKXGPGLRSA-N","InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h16-19,23-24H,2-13H2,1H3,(H,25,26)/t16-,17-,18-,19+/m1/s1","CCCCCC(=O)CCC1C(CC(C1CC(=O)CCCCC(=O)O)O)O",2349,"ND","GenotypeAN2",-123239.143108,40092.5340957,-3.07386763863,0.017969547115,"353.2163@8.44",0.0975093720743,353,8.44]
[4.5802022,"('nist', '1132384')",353,4652972.5,3,0.708335226567,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1132384,"15(R),19(R)-Hydroxyprostaglandin F2.alpha.",null,4,353.2323,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C20H34O6",370.235538,"UBWZMPMLSDJDSU-ZYPCAQTJSA-N","InChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-19,21-24H,3,5-10,13H2,1H3,(H,25,26)/b4-2-,12-11+/t14-,15-,16-,17-,18+,19-/m1/s1","CC(CCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O)O",2185,"ND","GenotypeAN2",-366560.637885,140986.713659,-2.59996582921,0.0354269262483,"353.2165@10.21",0.142159803308,353,10.21]
[4.5802022,"('nist', '1132384')",353,4652972.5,3,0.708335226567,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1132384,"15(R),19(R)-Hydroxyprostaglandin F2.alpha.",null,4,353.2323,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C20H34O6",370.235538,"UBWZMPMLSDJDSU-ZYPCAQTJSA-N","InChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-19,21-24H,3,5-10,13H2,1H3,(H,25,26)/b4-2-,12-11+/t14-,15-,16-,17-,18+,19-/m1/s1","CC(CCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O)O",2349,"ND","GenotypeAN2",-123239.143108,40092.5340957,-3.07386763863,0.017969547115,"353.2163@8.44",0.0975093720743,353,8.44]
[4.5802022,"('nist', '1132315')",353,4652972.5,4,0.792155858394,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1132315,"19(R)-Hydroxyprostaglandin F2.alpha.",null,4,353.2323,"positive","[M+H-H2O]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C20H34O6",370.235538,"UBWZMPMLSDJDSU-OQRQNLQMSA-N","InChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-19,21-24H,3,5-10,13H2,1H3,(H,25,26)/b4-2-,12-11+/t14-,15+,16-,17-,18+,19-/m1/s1","CC(CCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O)O",2185,"ND","GenotypeAN2",-366560.637885,140986.713659,-2.59996582921,0.0354269262483,"353.2165@10.21",0.142159803308,353,10.21]
[4.5802022,"('nist', '1132315')",353,4652972.5,4,0.792155858394,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1132315,"19(R)-Hydroxyprostaglandin F2.alpha.",null,4,353.2323,"positive","[M+H-H2O]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C20H34O6",370.235538,"UBWZMPMLSDJDSU-OQRQNLQMSA-N","InChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-19,21-24H,3,5-10,13H2,1H3,(H,25,26)/b4-2-,12-11+/t14-,15+,16-,17-,18+,19-/m1/s1","CC(CCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O)O",2349,"ND","GenotypeAN2",-123239.143108,40092.5340957,-3.07386763863,0.017969547115,"353.2163@8.44",0.0975093720743,353,8.44]
[4.5802022,"('nist', '1206069')",353,4652972.5,3,0.788490746143,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1206069,"6,15-Diketo-13,14-dihydro Prostaglandin F1.alpha.",null,4,353.2323,"positive","[M+H-H2O]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C20H34O6",370.235538,"KBHLXKOKUVJZIS-MKXGPGLRSA-N","InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h16-19,23-24H,2-13H2,1H3,(H,25,26)/t16-,17-,18-,19+/m1/s1","CCCCCC(=O)CCC1C(CC(C1CC(=O)CCCCC(=O)O)O)O",2185,"ND","GenotypeAN2",-366560.637885,140986.713659,-2.59996582921,0.0354269262483,"353.2165@10.21",0.142159803308,353,10.21]
[4.5802022,"('nist', '1206069')",353,4652972.5,3,0.788490746143,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1206069,"6,15-Diketo-13,14-dihydro Prostaglandin F1.alpha.",null,4,353.2323,"positive","[M+H-H2O]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C20H34O6",370.235538,"KBHLXKOKUVJZIS-MKXGPGLRSA-N","InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h16-19,23-24H,2-13H2,1H3,(H,25,26)/t16-,17-,18-,19+/m1/s1","CCCCCC(=O)CCC1C(CC(C1CC(=O)CCCCC(=O)O)O)O",2349,"ND","GenotypeAN2",-123239.143108,40092.5340957,-3.07386763863,0.017969547115,"353.2163@8.44",0.0975093720743,353,8.44]
[4.5802022,"('nist', '1133853')",353,4652972.5,3,0.688475481742,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1133853,"11,15-Dioxo-9S-hydroxy-5Z-prostenoic acid",null,4,353.2323,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"VSRXYLYXIXYEST-KZTWKYQFSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1","CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O",2185,"ND","GenotypeAN2",-366560.637885,140986.713659,-2.59996582921,0.0354269262483,"353.2165@10.21",0.142159803308,353,10.21]
[4.5802022,"('nist', '1133853')",353,4652972.5,3,0.688475481742,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1133853,"11,15-Dioxo-9S-hydroxy-5Z-prostenoic acid",null,4,353.2323,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"VSRXYLYXIXYEST-KZTWKYQFSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1","CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O",2349,"ND","GenotypeAN2",-123239.143108,40092.5340957,-3.07386763863,0.017969547115,"353.2163@8.44",0.0975093720743,353,8.44]
[4.5802022,"('nist', '1133854')",353,4652972.5,3,0.513789670998,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1133854,"11,15-Dioxo-9S-hydroxy-5Z-prostenoic acid",null,4,353.2323,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"VSRXYLYXIXYEST-KZTWKYQFSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1","CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O",2185,"ND","GenotypeAN2",-366560.637885,140986.713659,-2.59996582921,0.0354269262483,"353.2165@10.21",0.142159803308,353,10.21]
[4.5802022,"('nist', '1133854')",353,4652972.5,3,0.513789670998,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1133854,"11,15-Dioxo-9S-hydroxy-5Z-prostenoic acid",null,4,353.2323,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"VSRXYLYXIXYEST-KZTWKYQFSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1","CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O",2349,"ND","GenotypeAN2",-123239.143108,40092.5340957,-3.07386763863,0.017969547115,"353.2163@8.44",0.0975093720743,353,8.44]
[4.5802022,"('nist', '1133852')",353,4652972.5,3,0.785105968485,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1133852,"11,15-Dioxo-9S-hydroxy-5Z-prostenoic acid",null,4,353.2323,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"VSRXYLYXIXYEST-KZTWKYQFSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1","CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O",2185,"ND","GenotypeAN2",-366560.637885,140986.713659,-2.59996582921,0.0354269262483,"353.2165@10.21",0.142159803308,353,10.21]
[4.5802022,"('nist', '1133852')",353,4652972.5,3,0.785105968485,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1133852,"11,15-Dioxo-9S-hydroxy-5Z-prostenoic acid",null,4,353.2323,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"VSRXYLYXIXYEST-KZTWKYQFSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1","CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O",2349,"ND","GenotypeAN2",-123239.143108,40092.5340957,-3.07386763863,0.017969547115,"353.2163@8.44",0.0975093720743,353,8.44]
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[4.5802022,"('nist', '1132382')",353,4652972.5,3,0.84420549688,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1132382,"15(R),19(R)-Hydroxyprostaglandin F2.alpha.",null,4,353.2323,"positive","[M+H-H2O]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C20H34O6",370.235538,"UBWZMPMLSDJDSU-ZYPCAQTJSA-N","InChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-19,21-24H,3,5-10,13H2,1H3,(H,25,26)/b4-2-,12-11+/t14-,15-,16-,17-,18+,19-/m1/s1","CC(CCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O)O",2185,"ND","GenotypeAN2",-366560.637885,140986.713659,-2.59996582921,0.0354269262483,"353.2165@10.21",0.142159803308,353,10.21]
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[4.5802022,"('nist', '1132316')",353,4652972.5,3,0.757272409711,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1132316,"19(R)-Hydroxyprostaglandin F2.alpha.",null,4,353.2323,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H34O6",370.235538,"UBWZMPMLSDJDSU-OQRQNLQMSA-N","InChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-19,21-24H,3,5-10,13H2,1H3,(H,25,26)/b4-2-,12-11+/t14-,15+,16-,17-,18+,19-/m1/s1","CC(CCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O)O",2185,"ND","GenotypeAN2",-366560.637885,140986.713659,-2.59996582921,0.0354269262483,"353.2165@10.21",0.142159803308,353,10.21]
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[4.5802022,"('nist', '1133851')",353,4652972.5,3,0.790435508193,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1133851,"11,15-Dioxo-9S-hydroxy-5Z-prostenoic acid",null,4,353.2323,"positive","[M+H]+","HCD",1,"Thermo Finnigan Elite Orbitrap",null,"C20H32O5",352.224974,"VSRXYLYXIXYEST-KZTWKYQFSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1","CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O",2185,"ND","GenotypeAN2",-366560.637885,140986.713659,-2.59996582921,0.0354269262483,"353.2165@10.21",0.142159803308,353,10.21]
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[4.5802022,"('nist', '1132317')",353,4652972.5,4,0.635491210571,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_6_MaizeRoot-AN2-Drought_A_MeOH__102040eV_80to1200_S1_Run13_spectral_hits.csv.gz","nist",1132317,"19(R)-Hydroxyprostaglandin F2.alpha.",null,4,353.2323,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C20H34O6",370.235538,"UBWZMPMLSDJDSU-OQRQNLQMSA-N","InChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-19,21-24H,3,5-10,13H2,1H3,(H,25,26)/b4-2-,12-11+/t14-,15+,16-,17-,18+,19-/m1/s1","CC(CCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O)O",2185,"ND","GenotypeAN2",-366560.637885,140986.713659,-2.59996582921,0.0354269262483,"353.2165@10.21",0.142159803308,353,10.21]
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[4.5880324,"('nist', '1132384')",353,5013571.5,8,0.673904360767,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1132384,"15(R),19(R)-Hydroxyprostaglandin F2.alpha.",null,4,353.2323,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C20H34O6",370.235538,"UBWZMPMLSDJDSU-ZYPCAQTJSA-N","InChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-19,21-24H,3,5-10,13H2,1H3,(H,25,26)/b4-2-,12-11+/t14-,15-,16-,17-,18+,19-/m1/s1","CC(CCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O)O",2185,"ND","GenotypeAN2",-366560.637885,140986.713659,-2.59996582921,0.0354269262483,"353.2165@10.21",0.142159803308,353,10.21]
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[4.5880324,"('nist', '1215996')",353,5013571.5,3,0.744060723219,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1215996,"Prostaglandin I2",null,4,353.2323,"positive","[M+H]+","HCD",10,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"KAQKFAOMNZTLHT-OZUDYXHBSA-N","InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1","CCCCCC(C=CC1C(CC2C1CC(=CCCCC(=O)O)O2)O)O",2185,"ND","GenotypeAN2",-366560.637885,140986.713659,-2.59996582921,0.0354269262483,"353.2165@10.21",0.142159803308,353,10.21]
[4.5880324,"('nist', '1215996')",353,5013571.5,3,0.744060723219,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1215996,"Prostaglandin I2",null,4,353.2323,"positive","[M+H]+","HCD",10,"Thermo Finnigan Velos Orbitrap",null,"C20H32O5",352.224974,"KAQKFAOMNZTLHT-OZUDYXHBSA-N","InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1","CCCCCC(C=CC1C(CC2C1CC(=CCCCC(=O)O)O2)O)O",2349,"ND","GenotypeAN2",-123239.143108,40092.5340957,-3.07386763863,0.017969547115,"353.2163@8.44",0.0975093720743,353,8.44]
[4.5880324,"('nist', '1132102')",353,5013571.5,8,0.691724132136,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1132102,"15(R),19(R)-Hydroxyprostaglandin E1",null,4,353.2323,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C20H34O6",370.235538,"QVVXWHIDRKRPMO-OXSULFDNSA-N","InChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h11-12,14-17,19,21-22,24H,2-10,13H2,1H3,(H,25,26)/b12-11+/t14?,15?,16?,17-,19?/m1/s1","CC(CCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O)O",2185,"ND","GenotypeAN2",-366560.637885,140986.713659,-2.59996582921,0.0354269262483,"353.2165@10.21",0.142159803308,353,10.21]
[4.5880324,"('nist', '1132102')",353,5013571.5,8,0.691724132136,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1132102,"15(R),19(R)-Hydroxyprostaglandin E1",null,4,353.2323,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C20H34O6",370.235538,"QVVXWHIDRKRPMO-OXSULFDNSA-N","InChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h11-12,14-17,19,21-22,24H,2-10,13H2,1H3,(H,25,26)/b12-11+/t14?,15?,16?,17-,19?/m1/s1","CC(CCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O)O",2349,"ND","GenotypeAN2",-123239.143108,40092.5340957,-3.07386763863,0.017969547115,"353.2163@8.44",0.0975093720743,353,8.44]
[4.5880324,"('nist', '1132383')",353,5013571.5,4,0.846831044338,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1132383,"15(R),19(R)-Hydroxyprostaglandin F2.alpha.",null,4,353.2323,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H34O6",370.235538,"UBWZMPMLSDJDSU-ZYPCAQTJSA-N","InChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-19,21-24H,3,5-10,13H2,1H3,(H,25,26)/b4-2-,12-11+/t14-,15-,16-,17-,18+,19-/m1/s1","CC(CCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O)O",2185,"ND","GenotypeAN2",-366560.637885,140986.713659,-2.59996582921,0.0354269262483,"353.2165@10.21",0.142159803308,353,10.21]
[4.5880324,"('nist', '1132383')",353,5013571.5,4,0.846831044338,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1132383,"15(R),19(R)-Hydroxyprostaglandin F2.alpha.",null,4,353.2323,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H34O6",370.235538,"UBWZMPMLSDJDSU-ZYPCAQTJSA-N","InChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-19,21-24H,3,5-10,13H2,1H3,(H,25,26)/b4-2-,12-11+/t14-,15-,16-,17-,18+,19-/m1/s1","CC(CCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O)O",2349,"ND","GenotypeAN2",-123239.143108,40092.5340957,-3.07386763863,0.017969547115,"353.2163@8.44",0.0975093720743,353,8.44]
[4.5880324,"('nist', '1132316')",353,5013571.5,4,0.790872205788,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1132316,"19(R)-Hydroxyprostaglandin F2.alpha.",null,4,353.2323,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H34O6",370.235538,"UBWZMPMLSDJDSU-OQRQNLQMSA-N","InChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-19,21-24H,3,5-10,13H2,1H3,(H,25,26)/b4-2-,12-11+/t14-,15+,16-,17-,18+,19-/m1/s1","CC(CCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O)O",2185,"ND","GenotypeAN2",-366560.637885,140986.713659,-2.59996582921,0.0354269262483,"353.2165@10.21",0.142159803308,353,10.21]
[4.5880324,"('nist', '1132316')",353,5013571.5,4,0.790872205788,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1132316,"19(R)-Hydroxyprostaglandin F2.alpha.",null,4,353.2323,"positive","[M+H-H2O]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C20H34O6",370.235538,"UBWZMPMLSDJDSU-OQRQNLQMSA-N","InChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-19,21-24H,3,5-10,13H2,1H3,(H,25,26)/b4-2-,12-11+/t14-,15+,16-,17-,18+,19-/m1/s1","CC(CCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O)O",2349,"ND","GenotypeAN2",-123239.143108,40092.5340957,-3.07386763863,0.017969547115,"353.2163@8.44",0.0975093720743,353,8.44]
[4.5880324,"('nist', '1215547')",353,5013571.5,5,0.689383460766,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1215547,"6-Ketoprostaglandin F1.alpha.",null,4,353.2323,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Velos Orbitrap",null,"C20H34O6",370.235538,"KFGOFTHODYBSGM-ZUNNJUQCSA-N","InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+,19-/m0/s1","CCCCCC(C=CC1C(CC(C1CC(=O)CCCCC(=O)O)O)O)O",2185,"ND","GenotypeAN2",-366560.637885,140986.713659,-2.59996582921,0.0354269262483,"353.2165@10.21",0.142159803308,353,10.21]
[4.5880324,"('nist', '1215547')",353,5013571.5,5,0.689383460766,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1215547,"6-Ketoprostaglandin F1.alpha.",null,4,353.2323,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Velos Orbitrap",null,"C20H34O6",370.235538,"KFGOFTHODYBSGM-ZUNNJUQCSA-N","InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+,19-/m0/s1","CCCCCC(C=CC1C(CC(C1CC(=O)CCCCC(=O)O)O)O)O",2349,"ND","GenotypeAN2",-123239.143108,40092.5340957,-3.07386763863,0.017969547115,"353.2163@8.44",0.0975093720743,353,8.44]
[4.5880324,"('nist', '1206071')",353,5013571.5,4,0.548001552143,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1206071,"6,15-Diketo-13,14-dihydro Prostaglandin F1.alpha.",null,4,353.2323,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C20H34O6",370.235538,"KBHLXKOKUVJZIS-MKXGPGLRSA-N","InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h16-19,23-24H,2-13H2,1H3,(H,25,26)/t16-,17-,18-,19+/m1/s1","CCCCCC(=O)CCC1C(CC(C1CC(=O)CCCCC(=O)O)O)O",2185,"ND","GenotypeAN2",-366560.637885,140986.713659,-2.59996582921,0.0354269262483,"353.2165@10.21",0.142159803308,353,10.21]
[4.5880324,"('nist', '1206071')",353,5013571.5,4,0.548001552143,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1206071,"6,15-Diketo-13,14-dihydro Prostaglandin F1.alpha.",null,4,353.2323,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C20H34O6",370.235538,"KBHLXKOKUVJZIS-MKXGPGLRSA-N","InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h16-19,23-24H,2-13H2,1H3,(H,25,26)/t16-,17-,18-,19+/m1/s1","CCCCCC(=O)CCC1C(CC(C1CC(=O)CCCCC(=O)O)O)O",2349,"ND","GenotypeAN2",-123239.143108,40092.5340957,-3.07386763863,0.017969547115,"353.2163@8.44",0.0975093720743,353,8.44]
[4.5880324,"('nist', '1132317')",353,5013571.5,8,0.632705356296,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1132317,"19(R)-Hydroxyprostaglandin F2.alpha.",null,4,353.2323,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C20H34O6",370.235538,"UBWZMPMLSDJDSU-OQRQNLQMSA-N","InChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-19,21-24H,3,5-10,13H2,1H3,(H,25,26)/b4-2-,12-11+/t14-,15+,16-,17-,18+,19-/m1/s1","CC(CCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O)O",2185,"ND","GenotypeAN2",-366560.637885,140986.713659,-2.59996582921,0.0354269262483,"353.2165@10.21",0.142159803308,353,10.21]
[4.5880324,"('nist', '1132317')",353,5013571.5,8,0.632705356296,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_8_MaizeRoot-WT-NoDrought_B_MeOH__205060eV_80to1200_S1_Run31_spectral_hits.csv.gz","nist",1132317,"19(R)-Hydroxyprostaglandin F2.alpha.",null,4,353.2323,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C20H34O6",370.235538,"UBWZMPMLSDJDSU-OQRQNLQMSA-N","InChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-19,21-24H,3,5-10,13H2,1H3,(H,25,26)/b4-2-,12-11+/t14-,15+,16-,17-,18+,19-/m1/s1","CC(CCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O)O",2349,"ND","GenotypeAN2",-123239.143108,40092.5340957,-3.07386763863,0.017969547115,"353.2163@8.44",0.0975093720743,353,8.44]
[7.487425,"('nist', '1220381')",293,2783489.25,3,0.810817493795,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1220381,"Decanoyl m-nitroaniline",null,4,293.186,"positive","[M+H]+","HCD",17,"Thermo Finnigan Velos Orbitrap",null,"C16H24N2O3",292.178692,"ZSNIMTCNOZNHRZ-UHFFFAOYSA-N","InChI=1S/C16H24N2O3/c1-2-3-4-5-6-7-8-12-16(19)17-14-10-9-11-15(13-14)18(20)21/h9-11,13H,2-8,12H2,1H3,(H,17,19)","CCCCCCCCCC(=O)NC1=CC(=CC=C1)[N+](=O)[O-]",400,"ND","GenotypeAN2",-6683671.21487,2664190.7182,-2.50870599061,0.0404734456558,"293.1799@7.61",0.154385648094,293,7.61]
[7.487425,"('nist', '1220382')",293,2783489.25,4,0.594469365399,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1220382,"Decanoyl m-nitroaniline",null,4,293.186,"positive","[M+H]+","HCD",23,"Thermo Finnigan Velos Orbitrap",null,"C16H24N2O3",292.178692,"ZSNIMTCNOZNHRZ-UHFFFAOYSA-N","InChI=1S/C16H24N2O3/c1-2-3-4-5-6-7-8-12-16(19)17-14-10-9-11-15(13-14)18(20)21/h9-11,13H,2-8,12H2,1H3,(H,17,19)","CCCCCCCCCC(=O)NC1=CC(=CC=C1)[N+](=O)[O-]",400,"ND","GenotypeAN2",-6683671.21487,2664190.7182,-2.50870599061,0.0404734456558,"293.1799@7.61",0.154385648094,293,7.61]
[7.8982146,"('nist', '1153155')",371,858017.375,4,0.631411007414,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8982146,"('nist', '1153155')",371,858017.375,4,0.631411007414,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8982146,"('nist', '1153145')",371,858017.375,10,0.532901157438,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1153145,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8982146,"('nist', '1153145')",371,858017.375,10,0.532901157438,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1153145,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8982146,"('nist', '1153143')",371,858017.375,11,0.684103398516,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8982146,"('nist', '1153143')",371,858017.375,11,0.684103398516,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8982146,"('nist', '1153144')",371,858017.375,11,0.613167646258,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8982146,"('nist', '1153144')",371,858017.375,11,0.613167646258,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8982146,"('nist', '1153142')",371,858017.375,9,0.668366878613,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8982146,"('nist', '1153142')",371,858017.375,9,0.668366878613,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8982146,"('nist', '1153141')",371,858017.375,8,0.596878022046,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1153141,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8982146,"('nist', '1153141')",371,858017.375,8,0.596878022046,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1153141,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8768891,"('nist', '1153155')",371,5223305.5,5,0.66339893999,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8768891,"('nist', '1153155')",371,5223305.5,5,0.66339893999,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8768891,"('nist', '1153143')",371,5223305.5,15,0.696282256515,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8768891,"('nist', '1153143')",371,5223305.5,15,0.696282256515,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8768891,"('nist', '1153144')",371,5223305.5,15,0.611717930702,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8768891,"('nist', '1153144')",371,5223305.5,15,0.611717930702,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8768891,"('nist', '1153142')",371,5223305.5,13,0.695002205658,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8768891,"('nist', '1153142')",371,5223305.5,13,0.695002205658,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8768891,"('nist', '1153141')",371,5223305.5,11,0.630981926876,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1153141,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8768891,"('nist', '1153141')",371,5223305.5,11,0.630981926876,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1153141,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8924031,"('nist', '1153155')",371,944483.75,3,0.620128661653,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8924031,"('nist', '1153155')",371,944483.75,3,0.620128661653,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8924031,"('nist', '1153143')",371,944483.75,11,0.670355999351,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8924031,"('nist', '1153143')",371,944483.75,11,0.670355999351,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8924031,"('nist', '1153144')",371,944483.75,11,0.593043666122,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8924031,"('nist', '1153144')",371,944483.75,11,0.593043666122,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8924031,"('nist', '1153142')",371,944483.75,9,0.644756627444,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8924031,"('nist', '1153142')",371,944483.75,9,0.644756627444,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8924031,"('nist', '1153141')",371,944483.75,7,0.609750454012,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153141,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8924031,"('nist', '1153141')",371,944483.75,7,0.609750454012,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____102040eV_80to1200_S1_Run107_spectral_hits.csv.gz","nist",1153141,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8814676,"('nist', '1153143')",371,1715138.125,13,0.541682496327,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8814676,"('nist', '1153143')",371,1715138.125,13,0.541682496327,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8814676,"('nist', '1153144')",371,1715138.125,13,0.551221924517,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8814676,"('nist', '1153144')",371,1715138.125,13,0.551221924517,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8814676,"('nist', '1153148')",371,1715138.125,15,0.506463889429,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","nist",1153148,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",37,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8814676,"('nist', '1153148')",371,1715138.125,15,0.506463889429,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","nist",1153148,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",37,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8814676,"('nist', '1153149')",371,1715138.125,16,0.515314961231,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","nist",1153149,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",44,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8814676,"('nist', '1153149')",371,1715138.125,16,0.515314961231,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Mys1_24ZerbeMystery____205060eV_80to1200_S1_Run108_spectral_hits.csv.gz","nist",1153149,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",44,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.2868745,"('mona', 'ET320101')",371,1758596.25,3,0.53326981472,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","mona","ET320101","MEF-Glu","[[129.0548, 147.0647, 177.1123, 224.1069, 242.1179, 325.1499, 339.166, 371.1617], [1.007593, 0.876593, 0.164778, 100.0, 2.417584, 0.319807, 0.467462, 26.354532]]",4,371.1601,"positive","[M+H]+","HCD","15 % (nominal)",null,"LC-ESI-QFT","C20H22N2O5",370.152871804,"HLEKOHRJHVCEKY-UHFFFAOYSA-N","InChI=1S/C20H22N2O5/c1-12-6-5-9-15(13(12)2)21-16-8-4-3-7-14(16)19(25)22-17(20(26)27)10-11-18(23)24/h3-9,17,21H,10-11H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)","[H]OC(=NC([H])(C(=O)O[H])C([H])([H])C([H])([H])C(=O)O[H])C=1C([H])=C([H])C([H])=C([H])C1N([H])C2=C([H])C([H])=C([H])C(=C2C([H])([H])[H])C([H])([H])[H]",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.2868745,"('mona', 'ET320101')",371,1758596.25,3,0.53326981472,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_S_Root-Exudate-Sample_A_EthAce__102040eV_80to1200_S1_Run72_spectral_hits.csv.gz","mona","ET320101","MEF-Glu","[[129.0548, 147.0647, 177.1123, 224.1069, 242.1179, 325.1499, 339.166, 371.1617], [1.007593, 0.876593, 0.164778, 100.0, 2.417584, 0.319807, 0.467462, 26.354532]]",4,371.1601,"positive","[M+H]+","HCD","15 % (nominal)",null,"LC-ESI-QFT","C20H22N2O5",370.152871804,"HLEKOHRJHVCEKY-UHFFFAOYSA-N","InChI=1S/C20H22N2O5/c1-12-6-5-9-15(13(12)2)21-16-8-4-3-7-14(16)19(25)22-17(20(26)27)10-11-18(23)24/h3-9,17,21H,10-11H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)","[H]OC(=NC([H])(C(=O)O[H])C([H])([H])C([H])([H])C(=O)O[H])C=1C([H])=C([H])C([H])=C([H])C1N([H])C2=C([H])C([H])=C([H])C(=C2C([H])([H])[H])C([H])([H])[H]",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8774227,"('nist', '1153155')",371,1000660.75,4,0.616387398771,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____102040eV_80to1200_S1_Run87_spectral_hits.csv.gz","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8774227,"('nist', '1153155')",371,1000660.75,4,0.616387398771,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____102040eV_80to1200_S1_Run87_spectral_hits.csv.gz","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8774227,"('nist', '1153143')",371,1000660.75,11,0.644743838415,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____102040eV_80to1200_S1_Run87_spectral_hits.csv.gz","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8774227,"('nist', '1153143')",371,1000660.75,11,0.644743838415,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____102040eV_80to1200_S1_Run87_spectral_hits.csv.gz","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8774227,"('nist', '1153144')",371,1000660.75,11,0.577542787876,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____102040eV_80to1200_S1_Run87_spectral_hits.csv.gz","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8774227,"('nist', '1153144')",371,1000660.75,11,0.577542787876,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____102040eV_80to1200_S1_Run87_spectral_hits.csv.gz","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8774227,"('nist', '1153142')",371,1000660.75,10,0.645964415852,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____102040eV_80to1200_S1_Run87_spectral_hits.csv.gz","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8774227,"('nist', '1153142')",371,1000660.75,10,0.645964415852,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____102040eV_80to1200_S1_Run87_spectral_hits.csv.gz","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8774227,"('nist', '1153141')",371,1000660.75,8,0.572109582157,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____102040eV_80to1200_S1_Run87_spectral_hits.csv.gz","nist",1153141,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8774227,"('nist', '1153141')",371,1000660.75,8,0.572109582157,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____102040eV_80to1200_S1_Run87_spectral_hits.csv.gz","nist",1153141,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.884355,"('nist', '1153145')",371,839991.1875,11,0.531806449548,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1153145,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.884355,"('nist', '1153145')",371,839991.1875,11,0.531806449548,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1153145,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.884355,"('nist', '1153143')",371,839991.1875,9,0.573283537468,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.884355,"('nist', '1153143')",371,839991.1875,9,0.573283537468,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.884355,"('nist', '1153144')",371,839991.1875,9,0.578291244859,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.884355,"('nist', '1153144')",371,839991.1875,9,0.578291244859,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.884355,"('nist', '1153148')",371,839991.1875,12,0.503052771772,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1153148,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",37,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.884355,"('nist', '1153148')",371,839991.1875,12,0.503052771772,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1153148,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",37,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.884355,"('nist', '1153142')",371,839991.1875,8,0.502209043016,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.884355,"('nist', '1153142')",371,839991.1875,8,0.502209043016,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.884355,"('nist', '1153149')",371,839991.1875,12,0.506137042325,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1153149,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",44,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.884355,"('nist', '1153149')",371,839991.1875,12,0.506137042325,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1153149,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",44,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8867676,"('nist', '1153155')",371,1640476.375,4,0.603818727739,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____102040eV_80to1200_S1_Run92_spectral_hits.csv.gz","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8867676,"('nist', '1153155')",371,1640476.375,4,0.603818727739,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____102040eV_80to1200_S1_Run92_spectral_hits.csv.gz","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8867676,"('nist', '1153143')",371,1640476.375,12,0.658783742613,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____102040eV_80to1200_S1_Run92_spectral_hits.csv.gz","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8867676,"('nist', '1153143')",371,1640476.375,12,0.658783742613,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____102040eV_80to1200_S1_Run92_spectral_hits.csv.gz","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8867676,"('nist', '1153144')",371,1640476.375,12,0.563528150735,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____102040eV_80to1200_S1_Run92_spectral_hits.csv.gz","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8867676,"('nist', '1153144')",371,1640476.375,12,0.563528150735,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____102040eV_80to1200_S1_Run92_spectral_hits.csv.gz","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8867676,"('nist', '1153142')",371,1640476.375,11,0.635548926668,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____102040eV_80to1200_S1_Run92_spectral_hits.csv.gz","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8867676,"('nist', '1153142')",371,1640476.375,11,0.635548926668,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____102040eV_80to1200_S1_Run92_spectral_hits.csv.gz","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8867676,"('nist', '1153141')",371,1640476.375,8,0.546755019165,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____102040eV_80to1200_S1_Run92_spectral_hits.csv.gz","nist",1153141,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8867676,"('nist', '1153141')",371,1640476.375,8,0.546755019165,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____102040eV_80to1200_S1_Run92_spectral_hits.csv.gz","nist",1153141,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8906315,"('nist', '1153155')",371,1618753.375,4,0.519062991096,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____205060eV_80to1200_S1_Run93_spectral_hits.csv.gz","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8906315,"('nist', '1153155')",371,1618753.375,4,0.519062991096,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____205060eV_80to1200_S1_Run93_spectral_hits.csv.gz","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8906315,"('nist', '1153146')",371,1618753.375,15,0.500216575317,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____205060eV_80to1200_S1_Run93_spectral_hits.csv.gz","nist",1153146,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8906315,"('nist', '1153146')",371,1618753.375,15,0.500216575317,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____205060eV_80to1200_S1_Run93_spectral_hits.csv.gz","nist",1153146,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8906315,"('nist', '1153145')",371,1618753.375,12,0.535412843012,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____205060eV_80to1200_S1_Run93_spectral_hits.csv.gz","nist",1153145,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8906315,"('nist', '1153145')",371,1618753.375,12,0.535412843012,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____205060eV_80to1200_S1_Run93_spectral_hits.csv.gz","nist",1153145,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8906315,"('nist', '1153143')",371,1618753.375,10,0.585776352648,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____205060eV_80to1200_S1_Run93_spectral_hits.csv.gz","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8906315,"('nist', '1153143')",371,1618753.375,10,0.585776352648,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____205060eV_80to1200_S1_Run93_spectral_hits.csv.gz","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8906315,"('nist', '1153144')",371,1618753.375,10,0.597306100314,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____205060eV_80to1200_S1_Run93_spectral_hits.csv.gz","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8906315,"('nist', '1153144')",371,1618753.375,10,0.597306100314,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____205060eV_80to1200_S1_Run93_spectral_hits.csv.gz","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8906315,"('nist', '1153148')",371,1618753.375,14,0.529591873661,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____205060eV_80to1200_S1_Run93_spectral_hits.csv.gz","nist",1153148,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",37,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8906315,"('nist', '1153148')",371,1618753.375,14,0.529591873661,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____205060eV_80to1200_S1_Run93_spectral_hits.csv.gz","nist",1153148,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",37,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8906315,"('nist', '1153142')",371,1618753.375,9,0.564877067223,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____205060eV_80to1200_S1_Run93_spectral_hits.csv.gz","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8906315,"('nist', '1153142')",371,1618753.375,9,0.564877067223,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____205060eV_80to1200_S1_Run93_spectral_hits.csv.gz","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8906315,"('nist', '1153149')",371,1618753.375,13,0.571019298183,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____205060eV_80to1200_S1_Run93_spectral_hits.csv.gz","nist",1153149,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",44,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8906315,"('nist', '1153149')",371,1618753.375,13,0.571019298183,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std2_Dolabradiene____205060eV_80to1200_S1_Run93_spectral_hits.csv.gz","nist",1153149,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",44,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8903918,"('nist', '1153155')",371,1217836,4,0.607354575392,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8903918,"('nist', '1153155')",371,1217836,4,0.607354575392,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8903918,"('nist', '1153145')",371,1217836,12,0.513187585871,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1153145,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8903918,"('nist', '1153145')",371,1217836,12,0.513187585871,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1153145,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8903918,"('nist', '1153143')",371,1217836,12,0.646937285064,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8903918,"('nist', '1153143')",371,1217836,12,0.646937285064,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8903918,"('nist', '1153144')",371,1217836,12,0.597976241185,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8903918,"('nist', '1153144')",371,1217836,12,0.597976241185,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8903918,"('nist', '1153142')",371,1217836,10,0.651400585688,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8903918,"('nist', '1153142')",371,1217836,10,0.651400585688,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8903918,"('nist', '1153141')",371,1217836,8,0.5703269926,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1153141,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8903918,"('nist', '1153141')",371,1217836,8,0.5703269926,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____102040eV_80to1200_S1_Run97_spectral_hits.csv.gz","nist",1153141,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8957016,"('nist', '1153155')",371,1480732.5,4,0.530227448089,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8957016,"('nist', '1153155')",371,1480732.5,4,0.530227448089,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8957016,"('nist', '1153146')",371,1480732.5,15,0.50155327745,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1153146,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8957016,"('nist', '1153146')",371,1480732.5,15,0.50155327745,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1153146,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8957016,"('nist', '1153145')",371,1480732.5,13,0.533095652423,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1153145,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8957016,"('nist', '1153145')",371,1480732.5,13,0.533095652423,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1153145,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8957016,"('nist', '1153143')",371,1480732.5,12,0.578933260506,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8957016,"('nist', '1153143')",371,1480732.5,12,0.578933260506,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8957016,"('nist', '1153144')",371,1480732.5,12,0.583824706294,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8957016,"('nist', '1153144')",371,1480732.5,12,0.583824706294,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8957016,"('nist', '1153148')",371,1480732.5,14,0.514766989756,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1153148,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",37,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8957016,"('nist', '1153148')",371,1480732.5,14,0.514766989756,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1153148,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",37,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8957016,"('nist', '1153142')",371,1480732.5,10,0.51547423104,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8957016,"('nist', '1153142')",371,1480732.5,10,0.51547423104,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8957016,"('nist', '1153149')",371,1480732.5,14,0.535112468114,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1153149,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",44,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8957016,"('nist', '1153149')",371,1480732.5,14,0.535112468114,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std3_219-304-epoxydolabradane____205060eV_80to1200_S1_Run98_spectral_hits.csv.gz","nist",1153149,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",44,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8945553,"('nist', '1153155')",371,1445807.625,4,0.625272324922,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8945553,"('nist', '1153155')",371,1445807.625,4,0.625272324922,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8945553,"('nist', '1153143')",371,1445807.625,13,0.624330619532,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8945553,"('nist', '1153143')",371,1445807.625,13,0.624330619532,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8945553,"('nist', '1153144')",371,1445807.625,13,0.555130107338,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8945553,"('nist', '1153144')",371,1445807.625,13,0.555130107338,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8945553,"('nist', '1153142')",371,1445807.625,11,0.620229727309,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8945553,"('nist', '1153142')",371,1445807.625,11,0.620229727309,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[7.8945553,"('nist', '1153141')",371,1445807.625,9,0.581248567432,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1153141,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,371,7.86]
[7.8945553,"('nist', '1153141')",371,1445807.625,9,0.581248567432,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std4_257-288-epoxydolabradane____102040eV_80to1200_S1_Run102_spectral_hits.csv.gz","nist",1153141,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,371,4.47]
[3.1477823,"('nist', '1164509')",321,3662962.75,4,0.564903075431,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1164509,"Bavachinin",null,4,321.1485,"positive","[M+H-H2O]+","HCD",32,"Thermo Finnigan Elite Orbitrap",null,"C21H22O4",338.15181,"VOCGSQHKPZSIKB-UHFFFAOYSA-N","InChI=1S/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3","CC(=CCC1=C(C=C2C(=C1)C(=O)CC(O2)C3=CC=C(C=C3)O)OC)C",5865,"ND","GenotypeAN2",-24204.298829,5695.64240538,-4.24961700653,3.79492629127E-3,"321.1532@6.17",0.0372090050805,321,6.17]
[3.1477823,"('nist', '1164509')",321,3662962.75,4,0.564903075431,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1164509,"Bavachinin",null,4,321.1485,"positive","[M+H-H2O]+","HCD",32,"Thermo Finnigan Elite Orbitrap",null,"C21H22O4",338.15181,"VOCGSQHKPZSIKB-UHFFFAOYSA-N","InChI=1S/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3","CC(=CCC1=C(C=C2C(=C1)C(=O)CC(O2)C3=CC=C(C=C3)O)OC)C",6166,"ND","GenotypeAN2",-13843.1345955,5035.08505588,-2.74933480604,0.0285313325119,"321.1536@6.03",0.124845258614,321,6.03]
[3.1477823,"('nist', '1164508')",321,3662962.75,4,0.81445356234,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1164508,"Bavachinin",null,4,321.1485,"positive","[M+H-H2O]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C21H22O4",338.15181,"VOCGSQHKPZSIKB-UHFFFAOYSA-N","InChI=1S/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3","CC(=CCC1=C(C=C2C(=C1)C(=O)CC(O2)C3=CC=C(C=C3)O)OC)C",5865,"ND","GenotypeAN2",-24204.298829,5695.64240538,-4.24961700653,3.79492629127E-3,"321.1532@6.17",0.0372090050805,321,6.17]
[3.1477823,"('nist', '1164508')",321,3662962.75,4,0.81445356234,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1164508,"Bavachinin",null,4,321.1485,"positive","[M+H-H2O]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C21H22O4",338.15181,"VOCGSQHKPZSIKB-UHFFFAOYSA-N","InChI=1S/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3","CC(=CCC1=C(C=C2C(=C1)C(=O)CC(O2)C3=CC=C(C=C3)O)OC)C",6166,"ND","GenotypeAN2",-13843.1345955,5035.08505588,-2.74933480604,0.0285313325119,"321.1536@6.03",0.124845258614,321,6.03]
[8.2121907,"('nist', '1216420')",465,1020429.75,3,0.812891954792,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1216420,"Lyso-Sphingomyelin",null,4,465.3452,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C23H49N2O5P",464.33791,"JLVSPVFPBBFMBE-HXSWCURESA-N","InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/b18-17+/t22-,23+/m0/s1","CCCCCCCCCCCCCC=CC(C(COP(=O)([O-])OCC[N+](C)(C)C)N)O",4789,"ND","GenotypeAN2",-150408.353741,52766.0180587,-2.85047762319,0.02467156214,"465.3419@10.20",0.115664339762,465,10.2]
[8.6167917,"('nist', '1216420')",465,1997261.75,3,0.825390955542,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_38_OtherRoot-Oth-Oth_B_MeOH__102040eV_80to1200_S1_Run84_spectral_hits.csv.gz","nist",1216420,"Lyso-Sphingomyelin",null,4,465.3452,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C23H49N2O5P",464.33791,"JLVSPVFPBBFMBE-HXSWCURESA-N","InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/b18-17+/t22-,23+/m0/s1","CCCCCCCCCCCCCC=CC(C(COP(=O)([O-])OCC[N+](C)(C)C)N)O",4789,"ND","GenotypeAN2",-150408.353741,52766.0180587,-2.85047762319,0.02467156214,"465.3419@10.20",0.115664339762,465,10.2]
[5.1391066,"('nist', '1193723')",241,4925710.5,3,0.626272358819,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____102040eV_80to1200_S1_Run87_spectral_hits.csv.gz","nist",1193723,"Cyanazine",null,4,241.0963,"positive","[M+H]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C9H13ClN6",240.089022,"MZZBPDKVEFVLFF-UHFFFAOYSA-N","InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)","CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N",6256,"ND","GenotypeAN2",6911.21386635,1763.17311472,3.91975910286,0.00575081967834,"241.0877@2.62",0.0492058040505,241,2.62]
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[5.1391066,"('nist', '1193722')",241,4925710.5,3,0.679302990692,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____102040eV_80to1200_S1_Run87_spectral_hits.csv.gz","nist",1193722,"Cyanazine",null,4,241.0963,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C9H13ClN6",240.089022,"MZZBPDKVEFVLFF-UHFFFAOYSA-N","InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)","CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N",6256,"ND","GenotypeAN2",6911.21386635,1763.17311472,3.91975910286,0.00575081967834,"241.0877@2.62",0.0492058040505,241,2.62]
[5.1391066,"('nist', '1193724')",241,4925710.5,3,0.598156474321,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____102040eV_80to1200_S1_Run87_spectral_hits.csv.gz","nist",1193724,"Cyanazine",null,4,241.0963,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C9H13ClN6",240.089022,"MZZBPDKVEFVLFF-UHFFFAOYSA-N","InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)","CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N",6256,"ND","GenotypeAN2",6911.21386635,1763.17311472,3.91975910286,0.00575081967834,"241.0877@2.62",0.0492058040505,241,2.62]
[5.1391066,"('nist', '1193721')",241,4925710.5,3,0.741270094541,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____102040eV_80to1200_S1_Run87_spectral_hits.csv.gz","nist",1193721,"Cyanazine",null,4,241.0963,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H13ClN6",240.089022,"MZZBPDKVEFVLFF-UHFFFAOYSA-N","InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)","CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N",6256,"ND","GenotypeAN2",6911.21386635,1763.17311472,3.91975910286,0.00575081967834,"241.0877@2.62",0.0492058040505,241,2.62]
[5.1308512,"('nist', '1193723')",241,4254909.5,3,0.517410953017,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1193723,"Cyanazine",null,4,241.0963,"positive","[M+H]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C9H13ClN6",240.089022,"MZZBPDKVEFVLFF-UHFFFAOYSA-N","InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)","CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N",6256,"ND","GenotypeAN2",6911.21386635,1763.17311472,3.91975910286,0.00575081967834,"241.0877@2.62",0.0492058040505,241,2.62]
[5.1308512,"('mona', 'EA275903')",241,4254909.5,3,0.57643909922,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","mona","EA275903","Cyanazine","[[68.0244, 87.0173, 96.0557, 104.0013, 163.0975, 174.0541, 186.0538, 205.1197, 214.0856, 241.0967], [0.146574, 0.106062, 0.593915, 0.393298, 0.343409, 1.460075, 0.147976, 2.678215, 45.223164, 100.0]]",4,241.0963,"positive","[M+H]+","HCD","30 % (nominal)",null,"LC-ESI-ITFT","C9H13ClN6",240.089022096,"MZZBPDKVEFVLFF-UHFFFAOYSA-N","InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)","[H]N1C(N=C(Cl)N=C1N([H])C(C#N)(C([H])([H])[H])C([H])([H])[H])=NC([H])([H])C([H])([H])[H]",6256,"ND","GenotypeAN2",6911.21386635,1763.17311472,3.91975910286,0.00575081967834,"241.0877@2.62",0.0492058040505,241,2.62]
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[5.1308512,"('nist', '1193721')",241,4254909.5,3,0.614965213156,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1193721,"Cyanazine",null,4,241.0963,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H13ClN6",240.089022,"MZZBPDKVEFVLFF-UHFFFAOYSA-N","InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)","CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N",6256,"ND","GenotypeAN2",6911.21386635,1763.17311472,3.91975910286,0.00575081967834,"241.0877@2.62",0.0492058040505,241,2.62]
[{"$nulls":24},221,"ND","GenotypeAN2",-92288870.8225,21890097.3164,-4.21601007472,0.00395613180985,"372.0943@2.90",0.0382407076898,372,2.9]
[{"$nulls":24},155,"ND","GenotypeAN2",-85644502.57,20178128.4282,-4.24442251296,0.00381936487282,"418.1002@2.90",0.0373361056652,418,2.9]
[{"$nulls":24},236,"ND","GenotypeAN2",-51699120.2238,14763517.5121,-3.50181589051,0.00996862532874,"745.1970@2.87",0.069743410829,745,2.87]
[{"$nulls":24},90,"ND","GenotypeAN2",-34215345.309,12370508.9129,-2.76588017114,0.0278589347704,"311.1693@7.15",0.123285043628,311,7.15]
[{"$nulls":24},53,"ND","GenotypeAN2",-33599994.5433,12023328.6999,-2.79456674453,0.0267322110239,"311.1693@6.88",0.120542701092,311,6.88]
[{"$nulls":24},37,"ND","GenotypeAN2",-32950761.25,11925199.0406,-2.76312044251,0.0279699246862,"311.1693@7.04",0.123600160807,311,7.04]
[{"$nulls":24},3961,"ND","GenotypeAN2",-12288.269338,4374.90042904,-2.8088112032,0.0261906032415,"311.1696@10.44",0.119354922984,311,10.44]
[{"$nulls":24},335,"ND","GenotypeAN2",-26063243.3742,7456892.96479,-3.49518807596,0.0100580523531,"775.2068@2.86",0.0701090841363,775,2.86]
[{"$nulls":24},114,"ND","GenotypeAN2",-15247000.2017,5584248.63968,-2.73035840371,0.0293235063355,"297.1535@6.48",0.127229625036,297,6.48]
[{"$nulls":24},125,"ND","GenotypeAN2",-15038902.1125,5528795.4647,-2.72010462469,0.0297611000486,"297.1535@6.39",0.128341200972,297,6.39]
[{"$nulls":24},162,"ND","GenotypeAN2",-14854107.116,5448079.49434,-2.7264850176,0.029488011849,"297.1535@6.43",0.127649825671,297,6.43]
[{"$nulls":24},100,"ND","GenotypeAN2",-13324909.8028,4777699.66041,-2.78898021011,0.0269478238867,"297.1535@6.46",0.120955339571,297,6.46]
[{"$nulls":24},176,"ND","GenotypeAN2",-12899850.4852,3442323.06515,-3.74742586361,0.00719237968103,"408.0712@2.85",0.0571753778015,408,2.85]
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[149,6.7137635,1388247.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.140361785888672, 1447.323486328125), (65.039337158203125, 9320.2509765625), (65.6375732421875, 1610.7303466796875), (67.935722351074219, 1641.17431640625), (75.466163635253906, 1678.9613037109375), (86.00714111328125, 5768.77392578125), (87.62493896484375, 1438.9930419921875), (88.271080017089844, 1636.80126953125), (93.033905029296875, 2979.33154296875), (97.514518737792969, 2061.709228515625), (105.03862762451172, 1915.115966796875), (105.07033538818359, 1649.6387939453125), (111.04482269287109, 2019.8687744140625), (119.86757659912109, 2062.5380859375), (121.02872467041016, 55292.34765625), (121.03887176513672, 2479.335693359375), (122.01964569091797, 2448.091552734375), (129.19900512695312, 1957.067626953125), (131.0487060546875, 2297.19140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_LGRFSURHDFAFJT-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0148295313605,"LGRFSURHDFAFJT-UHFFFAOYSA-N",67476,"CHEBI:36605","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36605","The cyclic dicarboxylic anhydride that is the anhydride of phthalic acid.","C8H4O3",{"$nulls":3},"InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",{"$nulls":6},148.016043988,"PHTHALIC ANHYDRIDE","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",0,1,0,6811,"http://pubchem.ncbi.nlm.nih.gov/compound/6811","chebi///wikidata","PHTHALIC ANHYDRIDE///Isobenzofuran-1,3-dione///1,3-Isobenzofurandione///85-44-9///1,3-Dioxophthalan///1,3-Phthalandione///2-Benzofuran-1,3-dione///Phthalsaeureanhydrid///Phthalic acid anhydride///o-Phthalic acid anhydride///Phthalandione///Retarder esen///Retarder AK///Retarder PD///Vulkalent B/C///ESEN///1,2-Benzenedicarboxylic acid anhydride///Anidride ftalica///Ftaalzuuranhydride///Ftalowy bezwodnik///Anhydride phtalique///1,2-Benzenedicarboxylic anhydride///Ftalanhydrid///phtalic anhydride///Vulkalent B///NCI-C03601///Wiltrol P///RCRA waste number U190///TGL 6525///Ftalanhydrid [Czech]///CHEBI:36605///Anhydrid kyseliny ftalove///NSC 10431///Ftaalzuuranhydride [Dutch]///RCRA waste no. U190///UNII-UVL263I5BJ///1,3-dihydro-2-benzofuran-1,3-dione///Anidride ftalica [Italian]///Ftalowy bezwodnik [Polish]///Phthalic anhydride (molten)///Anhydride phtalique [French]///Isobenzofuran, 1,3-dihydro-1,3-dioxo-///Phthalsaeureanhydrid [German]///CCRIS 519///1,3-Isobenzofurandione,oxidized///HSDB 4012///Anhydrid kyseliny ftalove [Czech]///LGRFSURHDFAFJT-UHFFFAOYSA-N///EINECS 201-607-5///UN2214",null,67476,"CHEBI:36605","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36605","The cyclic dicarboxylic anhydride that is the anhydride of phthalic acid.","C8H4O3",{"$nulls":3},"InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",{"$nulls":6},148.016043988,"PHTHALIC ANHYDRIDE","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",0,1,0,6811,"http://pubchem.ncbi.nlm.nih.gov/compound/6811","chebi///wikidata","PHTHALIC ANHYDRIDE///Isobenzofuran-1,3-dione///1,3-Isobenzofurandione///85-44-9///1,3-Dioxophthalan///1,3-Phthalandione///2-Benzofuran-1,3-dione///Phthalsaeureanhydrid///Phthalic acid anhydride///o-Phthalic acid anhydride///Phthalandione///Retarder esen///Retarder AK///Retarder PD///Vulkalent B/C///ESEN///1,2-Benzenedicarboxylic acid anhydride///Anidride ftalica///Ftaalzuuranhydride///Ftalowy bezwodnik///Anhydride phtalique///1,2-Benzenedicarboxylic anhydride///Ftalanhydrid///phtalic anhydride///Vulkalent B///NCI-C03601///Wiltrol P///RCRA waste number U190///TGL 6525///Ftalanhydrid [Czech]///CHEBI:36605///Anhydrid kyseliny ftalove///NSC 10431///Ftaalzuuranhydride [Dutch]///RCRA waste no. U190///UNII-UVL263I5BJ///1,3-dihydro-2-benzofuran-1,3-dione///Anidride ftalica [Italian]///Ftalowy bezwodnik [Polish]///Phthalic anhydride (molten)///Anhydride phtalique [French]///Isobenzofuran, 1,3-dihydro-1,3-dioxo-///Phthalsaeureanhydrid [German]///CCRIS 519///1,3-Isobenzofurandione,oxidized///HSDB 4012///Anhydrid kyseliny ftalove [Czech]///LGRFSURHDFAFJT-UHFFFAOYSA-N///EINECS 201-607-5///UN2214",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7137635,1388247.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.140361785888672, 1447.323486328125), (65.039337158203125, 9320.2509765625), (65.6375732421875, 1610.7303466796875), (67.935722351074219, 1641.17431640625), (75.466163635253906, 1678.9613037109375), (86.00714111328125, 5768.77392578125), (87.62493896484375, 1438.9930419921875), (88.271080017089844, 1636.80126953125), (93.033905029296875, 2979.33154296875), (97.514518737792969, 2061.709228515625), (105.03862762451172, 1915.115966796875), (105.07033538818359, 1649.6387939453125), (111.04482269287109, 2019.8687744140625), (119.86757659912109, 2062.5380859375), (121.02872467041016, 55292.34765625), (121.03887176513672, 2479.335693359375), (122.01964569091797, 2448.091552734375), (129.19900512695312, 1957.067626953125), (131.0487060546875, 2297.19140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SXFSQZDSUWACKX-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.36338566426E-3,"SXFSQZDSUWACKX-UHFFFAOYSA-N",117219,"CHEBI:16723///CHEBI:33574","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16723///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33574","A 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase.///The 2-oxo monocarboxylic acid anion derived from 4-methylthio-2-oxobutanoic acid. The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase.","C5H8O3S","HMDB01553","http://www.hmdb.ca/metabolites/HMDB01553",null,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",null,"C01180","http://www.genome.jp/dbget-bin/www_bget?C01180","LMFA01060170","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060170","CPD-479",148.019415116,"4-Methylthio-2-oxobutanoic acid","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",0,1,0,473,"http://pubchem.ncbi.nlm.nih.gov/compound/473","chebi///lipidmaps///metacyc///hmdb","4-Methylthio-2-oxobutanoic acid///4-methylthio-2-oxobutanoate///2-keto-4-methylthiobutyric acid///Methylthiobutyric acid///2-oxo-4-methylthiobutanoate///KMTB///ketomethiobutyric acid///2-oxo-4-methylthiobutanoic acid///583-92-6///alpha-Oxo-gamma-methylthiobutyric acid///4-(Methylsulfanyl)-2-oxobutanoic acid///Butanoic acid, 4-(methylthio)-2-oxo-///4-methylthio-2-ketobutanoate///2-oxo-4-methylthio-butanoic acid///2-oxomethionine///alpha-Oxomethionine///alpha-Ketomethionine///KMT///2-Ketothiomethylbutyric acid///gamma-Methiol-keto-butyric acid///S-Methyl-alpha-ketobutyric acid///2-Oxo-4-thiomethylbutyric acid///4-Methylthio-2-ketobutyric acid///2-Keto-4-methylthiobutanoic acid///4-(Methylthio)-2-oxobutanoic acid///AC1Q5RHU///AC1L19BD///alpha-Keto-methiolbutyric acid///SCHEMBL126896///CHEBI:33574///CTK5A8242///HMDB01553///4-Methylthio-2-ketobutanoic acid///SXFSQZDSUWACKX-UHFFFAOYSA-N///2-oxo-4-(methylthio)butyric acid///4-(Methylthio)-2-oxobutyric acid///BDBM154571///4-Methylmercapto-2-oxobutyric acid///4-methylsulfanyl-2-oxo-butanoicacid///4-methylsulfanyl-2-oxobutanoic acid///ZINC1532883///4-(methylthio)-2-oxo-butanoic acid///AR-1I1082///Butanoic acid, 4-methylthio-2-oxo-///LMFA01060170///UNII-286060413U///4-methylsulfanyl-2-oxo-butanoic acid///AKOS006222790///Butanoic acid,4-(methylthio)-2-oxo-///Butyric acid, 4-(methylthio)-2-oxo-",null,117219,"CHEBI:16723///CHEBI:33574","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16723///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33574","A 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase.///The 2-oxo monocarboxylic acid anion derived from 4-methylthio-2-oxobutanoic acid. The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase.","C5H8O3S","HMDB01553","http://www.hmdb.ca/metabolites/HMDB01553",null,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",null,"C01180","http://www.genome.jp/dbget-bin/www_bget?C01180","LMFA01060170","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060170","CPD-479",148.019415116,"4-Methylthio-2-oxobutanoic acid","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",0,1,0,473,"http://pubchem.ncbi.nlm.nih.gov/compound/473","chebi///lipidmaps///metacyc///hmdb","4-Methylthio-2-oxobutanoic acid///4-methylthio-2-oxobutanoate///2-keto-4-methylthiobutyric acid///Methylthiobutyric acid///2-oxo-4-methylthiobutanoate///KMTB///ketomethiobutyric acid///2-oxo-4-methylthiobutanoic acid///583-92-6///alpha-Oxo-gamma-methylthiobutyric acid///4-(Methylsulfanyl)-2-oxobutanoic acid///Butanoic acid, 4-(methylthio)-2-oxo-///4-methylthio-2-ketobutanoate///2-oxo-4-methylthio-butanoic acid///2-oxomethionine///alpha-Oxomethionine///alpha-Ketomethionine///KMT///2-Ketothiomethylbutyric acid///gamma-Methiol-keto-butyric acid///S-Methyl-alpha-ketobutyric acid///2-Oxo-4-thiomethylbutyric acid///4-Methylthio-2-ketobutyric acid///2-Keto-4-methylthiobutanoic acid///4-(Methylthio)-2-oxobutanoic acid///AC1Q5RHU///AC1L19BD///alpha-Keto-methiolbutyric acid///SCHEMBL126896///CHEBI:33574///CTK5A8242///HMDB01553///4-Methylthio-2-ketobutanoic acid///SXFSQZDSUWACKX-UHFFFAOYSA-N///2-oxo-4-(methylthio)butyric acid///4-(Methylthio)-2-oxobutyric acid///BDBM154571///4-Methylmercapto-2-oxobutyric acid///4-methylsulfanyl-2-oxo-butanoicacid///4-methylsulfanyl-2-oxobutanoic acid///ZINC1532883///4-(methylthio)-2-oxo-butanoic acid///AR-1I1082///Butanoic acid, 4-methylthio-2-oxo-///LMFA01060170///UNII-286060413U///4-methylsulfanyl-2-oxo-butanoic acid///AKOS006222790///Butanoic acid,4-(methylthio)-2-oxo-///Butyric acid, 4-(methylthio)-2-oxo-",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7137635,1388247.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.140361785888672, 1447.323486328125), (65.039337158203125, 9320.2509765625), (65.6375732421875, 1610.7303466796875), (67.935722351074219, 1641.17431640625), (75.466163635253906, 1678.9613037109375), (86.00714111328125, 5768.77392578125), (87.62493896484375, 1438.9930419921875), (88.271080017089844, 1636.80126953125), (93.033905029296875, 2979.33154296875), (97.514518737792969, 2061.709228515625), (105.03862762451172, 1915.115966796875), (105.07033538818359, 1649.6387939453125), (111.04482269287109, 2019.8687744140625), (119.86757659912109, 2062.5380859375), (121.02872467041016, 55292.34765625), (121.03887176513672, 2479.335693359375), (122.01964569091797, 2448.091552734375), (129.19900512695312, 1957.067626953125), (131.0487060546875, 2297.19140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_FUHQFAMVYDIUKL-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000977807826189,"FUHQFAMVYDIUKL-UHFFFAOYSA-N",31746,{"$nulls":3},"C2H4N4O4",{"$nulls":3},"InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N",{"$nulls":6},148.023254608,"1,1-Diamino-2,2-dinitroethylene","InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N","InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N",0,1,0,536770,"http://pubchem.ncbi.nlm.nih.gov/compound/536770","wikidata","1,1-Diamino-2,2-dinitroethylene///FOX-7///dade///2,2-dinitroethene-1,1-diamine///FOX7///UNII-3B2KYV7C3F///145250-81-3///FUHQFAMVYDIUKL-UHFFFAOYSA-N///ST038194///ZERO/001524///DADNE///AC1LBJB7///dinitroethene-1,1-diamine///3B2KYV7C3F///Ex050///SCHEMBL719016///AC1Q28F7///1,1-diamino-2,2-dinitroethene///2,2-Dinitro-1,1-ethenediamine///AR-1I3445///SBB012622///STK765190///ZINC19324383///2,2-Dinitro-1,1-ethylenediamine #///Ethene-1,1-diamine, 2,2-dinitro-///AKOS005616385///MCULE-7753479372///OR039784///OR221860///TL8001000///3B1-001371",null,31746,{"$nulls":3},"C2H4N4O4",{"$nulls":3},"InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N",{"$nulls":6},148.023254608,"1,1-Diamino-2,2-dinitroethylene","InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N","InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N",0,1,0,536770,"http://pubchem.ncbi.nlm.nih.gov/compound/536770","wikidata","1,1-Diamino-2,2-dinitroethylene///FOX-7///dade///2,2-dinitroethene-1,1-diamine///FOX7///UNII-3B2KYV7C3F///145250-81-3///FUHQFAMVYDIUKL-UHFFFAOYSA-N///ST038194///ZERO/001524///DADNE///AC1LBJB7///dinitroethene-1,1-diamine///3B2KYV7C3F///Ex050///SCHEMBL719016///AC1Q28F7///1,1-diamino-2,2-dinitroethene///2,2-Dinitro-1,1-ethenediamine///AR-1I3445///SBB012622///STK765190///ZINC19324383///2,2-Dinitro-1,1-ethylenediamine #///Ethene-1,1-diamine, 2,2-dinitro-///AKOS005616385///MCULE-7753479372///OR039784///OR221860///TL8001000///3B1-001371",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7137635,1388247.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.140361785888672, 1447.323486328125), (65.039337158203125, 9320.2509765625), (65.6375732421875, 1610.7303466796875), (67.935722351074219, 1641.17431640625), (75.466163635253906, 1678.9613037109375), (86.00714111328125, 5768.77392578125), (87.62493896484375, 1438.9930419921875), (88.271080017089844, 1636.80126953125), (93.033905029296875, 2979.33154296875), (97.514518737792969, 2061.709228515625), (105.03862762451172, 1915.115966796875), (105.07033538818359, 1649.6387939453125), (111.04482269287109, 2019.8687744140625), (119.86757659912109, 2062.5380859375), (121.02872467041016, 55292.34765625), (121.03887176513672, 2479.335693359375), (122.01964569091797, 2448.091552734375), (129.19900512695312, 1957.067626953125), (131.0487060546875, 2297.19140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RIYPSXBGLXRZNJ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000229679934888,"RIYPSXBGLXRZNJ-UHFFFAOYSA-N",107039,{"$nulls":3},"C3H8FO2P",{"$nulls":3},"InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",{"$nulls":6},126.024594346,"Ethyl methylphosphonofluoridate","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",0,1,0,160541,"http://pubchem.ncbi.nlm.nih.gov/compound/160541","wikidata","Ethyl methylphosphonofluoridate///Phoshonofluoridic acid, methyl-, ethyl ester///673-97-2///AC1L4NSX///AC1Q4OW0///Ethyl methyl phosphonofluoridate///SCHEMBL4811097///Methylethoxyfluorophosphine oxide///o-ethyl methylphosphonofluoridate///CTK5C6119///Ethyl methylphosphonofluoridoate #///RIYPSXBGLXRZNJ-UHFFFAOYSA-N///AR-1I9803///AR-1I9804///1-[fluoro(methyl)phosphoryl]oxyethane///AKOS006275979///OR325060///Phosphonofluoridic acid, methyl-, ethyl ester///Phosphonofluoridicacid, P-methyl-, ethyl ester///METHYLPHOSPHONIC ACID ETHYL ESTER FLUORIDE///Phosphonofluoridic acid, P-methyl-, ethyl ester///Methylphoshonic acid, fluoroanhydride-, ethyl ester",null,107039,{"$nulls":3},"C3H8FO2P",{"$nulls":3},"InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",{"$nulls":6},126.024594346,"Ethyl methylphosphonofluoridate","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",0,1,0,160541,"http://pubchem.ncbi.nlm.nih.gov/compound/160541","wikidata","Ethyl methylphosphonofluoridate///Phoshonofluoridic acid, methyl-, ethyl ester///673-97-2///AC1L4NSX///AC1Q4OW0///Ethyl methyl phosphonofluoridate///SCHEMBL4811097///Methylethoxyfluorophosphine oxide///o-ethyl methylphosphonofluoridate///CTK5C6119///Ethyl methylphosphonofluoridoate #///RIYPSXBGLXRZNJ-UHFFFAOYSA-N///AR-1I9803///AR-1I9804///1-[fluoro(methyl)phosphoryl]oxyethane///AKOS006275979///OR325060///Phosphonofluoridic acid, methyl-, ethyl ester///Phosphonofluoridicacid, P-methyl-, ethyl ester///METHYLPHOSPHONIC ACID ETHYL ESTER FLUORIDE///Phosphonofluoridic acid, P-methyl-, ethyl ester///Methylphoshonic acid, fluoroanhydride-, ethyl ester",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7137635,1388247.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.140361785888672, 1447.323486328125), (65.039337158203125, 9320.2509765625), (65.6375732421875, 1610.7303466796875), (67.935722351074219, 1641.17431640625), (75.466163635253906, 1678.9613037109375), (86.00714111328125, 5768.77392578125), (87.62493896484375, 1438.9930419921875), (88.271080017089844, 1636.80126953125), (93.033905029296875, 2979.33154296875), (97.514518737792969, 2061.709228515625), (105.03862762451172, 1915.115966796875), (105.07033538818359, 1649.6387939453125), (111.04482269287109, 2019.8687744140625), (119.86757659912109, 2062.5380859375), (121.02872467041016, 55292.34765625), (121.03887176513672, 2479.335693359375), (122.01964569091797, 2448.091552734375), (129.19900512695312, 1957.067626953125), (131.0487060546875, 2297.19140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KBPBOWBQRUXMFV-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.50383875099E-3,"KBPBOWBQRUXMFV-UHFFFAOYSA-N",59822,{"$nulls":3},"C5H6N2S","HMDB33152","http://www.hmdb.ca/metabolites/HMDB33152",null,"InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",{"$nulls":6},126.025169192,"2-(Methylthio)pyrazine","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",0,1,0,519907,"http://pubchem.ncbi.nlm.nih.gov/compound/519907","hmdb","2-(Methylthio)pyrazine///2-Methylthiopyrazine///21948-70-9///Pyrazine, (methylthio)-///Methyl pyrazinyl sulfide///2-(Methylsulfanyl)pyrazine///(Methylthio)pyrazine///2-methylsulfanylpyrazine///Pyrazinyl methyl sulfide///2-Methylsulfanyl-pyrazine///Pyrazine, 2-(methylthio)-///UNII-R1C97E3A4F///KBPBOWBQRUXMFV-UHFFFAOYSA-N///ST51016189///ZINC00156980///2-methylthio pyrazine///PubChem8604///pyrazinylmethyl sulfide///AC1LATAZ///ACMC-1CBWJ///2-(methylmercapto)pyrazine///DSSTox_CID_27491///DSSTox_RID_82379///DSSTox_GSID_47491///KSC497E2P///CHEMBL94743///W323101_ALDRICH///R1C97E3A4F///SCHEMBL1617422///Jsp004457///CTK3J7227///ZINC156980///ACT01756///Tox21_302534///ANW-24636///CM0172///AKOS006221647///AM84779///MCULE-8176474573///TRA-0183728///NCGC00256645-01///AJ-13930///AK-41535///AN-17895///BR-41535///CJ-01567///HE000458///KB-66992///L313///ZB006497///CAS-21948-70-9///DB-045731///ST2404506///TR-010293///FT-0608839///M1821///S-1938///A815774///I09-0076///Q-100274",null,59822,{"$nulls":3},"C5H6N2S","HMDB33152","http://www.hmdb.ca/metabolites/HMDB33152",null,"InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",{"$nulls":6},126.025169192,"2-(Methylthio)pyrazine","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",0,1,0,519907,"http://pubchem.ncbi.nlm.nih.gov/compound/519907","hmdb","2-(Methylthio)pyrazine///2-Methylthiopyrazine///21948-70-9///Pyrazine, (methylthio)-///Methyl pyrazinyl sulfide///2-(Methylsulfanyl)pyrazine///(Methylthio)pyrazine///2-methylsulfanylpyrazine///Pyrazinyl methyl sulfide///2-Methylsulfanyl-pyrazine///Pyrazine, 2-(methylthio)-///UNII-R1C97E3A4F///KBPBOWBQRUXMFV-UHFFFAOYSA-N///ST51016189///ZINC00156980///2-methylthio pyrazine///PubChem8604///pyrazinylmethyl sulfide///AC1LATAZ///ACMC-1CBWJ///2-(methylmercapto)pyrazine///DSSTox_CID_27491///DSSTox_RID_82379///DSSTox_GSID_47491///KSC497E2P///CHEMBL94743///W323101_ALDRICH///R1C97E3A4F///SCHEMBL1617422///Jsp004457///CTK3J7227///ZINC156980///ACT01756///Tox21_302534///ANW-24636///CM0172///AKOS006221647///AM84779///MCULE-8176474573///TRA-0183728///NCGC00256645-01///AJ-13930///AK-41535///AN-17895///BR-41535///CJ-01567///HE000458///KB-66992///L313///ZB006497///CAS-21948-70-9///DB-045731///ST2404506///TR-010293///FT-0608839///M1821///S-1938///A815774///I09-0076///Q-100274",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7137635,1388247.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.140361785888672, 1447.323486328125), (65.039337158203125, 9320.2509765625), (65.6375732421875, 1610.7303466796875), (67.935722351074219, 1641.17431640625), (75.466163635253906, 1678.9613037109375), (86.00714111328125, 5768.77392578125), (87.62493896484375, 1438.9930419921875), (88.271080017089844, 1636.80126953125), (93.033905029296875, 2979.33154296875), (97.514518737792969, 2061.709228515625), (105.03862762451172, 1915.115966796875), (105.07033538818359, 1649.6387939453125), (111.04482269287109, 2019.8687744140625), (119.86757659912109, 2062.5380859375), (121.02872467041016, 55292.34765625), (121.03887176513672, 2479.335693359375), (122.01964569091797, 2448.091552734375), (129.19900512695312, 1957.067626953125), (131.0487060546875, 2297.19140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VQFGDOHENLRPFB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.36712559449E-3,"VQFGDOHENLRPFB-UHFFFAOYSA-N",129889,{"$nulls":3},"C5H6N2S","HMDB36186","http://www.hmdb.ca/metabolites/HMDB36186",null,"InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N",{"$nulls":6},126.025169192,"2-Mercaptomethylpyrazine","InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N","InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N",0,1,0,62145,"http://pubchem.ncbi.nlm.nih.gov/compound/62145","hmdb","2-Mercaptomethylpyrazine///59021-02-2///pyrazin-2-ylmethanethiol///Pyrazinemethanethiol///2-Pyrazinemethanethiol///Pyrazinylmethyl mercaptan///UNII-CUV3XV379F///BRN 0878425///Pyrazine, 2-mercaptomethyl-///FEMA No. 3299///2-(mercaptomethyl)pyrazine///2-pyrazinylmethanethiol///AC1L1WKM///CUV3XV379F///MERCAPTOMETHYL PYRAZINE///SCHEMBL1325918///CTK1G9452///ZINC8100931///QC-277///ZINC08100931///AKOS006271823///AK341939///AN-39667///HE029129///HE287891///HE357013///R549///KB-173424///LS-127616///TC-020280///FT-0655797///A832113///I14-1049",null,129889,{"$nulls":3},"C5H6N2S","HMDB36186","http://www.hmdb.ca/metabolites/HMDB36186",null,"InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N",{"$nulls":6},126.025169192,"2-Mercaptomethylpyrazine","InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N","InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N",0,1,0,62145,"http://pubchem.ncbi.nlm.nih.gov/compound/62145","hmdb","2-Mercaptomethylpyrazine///59021-02-2///pyrazin-2-ylmethanethiol///Pyrazinemethanethiol///2-Pyrazinemethanethiol///Pyrazinylmethyl mercaptan///UNII-CUV3XV379F///BRN 0878425///Pyrazine, 2-mercaptomethyl-///FEMA No. 3299///2-(mercaptomethyl)pyrazine///2-pyrazinylmethanethiol///AC1L1WKM///CUV3XV379F///MERCAPTOMETHYL PYRAZINE///SCHEMBL1325918///CTK1G9452///ZINC8100931///QC-277///ZINC08100931///AKOS006271823///AK341939///AN-39667///HE029129///HE287891///HE357013///R549///KB-173424///LS-127616///TC-020280///FT-0655797///A832113///I14-1049",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7137635,1388247.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.140361785888672, 1447.323486328125), (65.039337158203125, 9320.2509765625), (65.6375732421875, 1610.7303466796875), (67.935722351074219, 1641.17431640625), (75.466163635253906, 1678.9613037109375), (86.00714111328125, 5768.77392578125), (87.62493896484375, 1438.9930419921875), (88.271080017089844, 1636.80126953125), (93.033905029296875, 2979.33154296875), (97.514518737792969, 2061.709228515625), (105.03862762451172, 1915.115966796875), (105.07033538818359, 1649.6387939453125), (111.04482269287109, 2019.8687744140625), (119.86757659912109, 2062.5380859375), (121.02872467041016, 55292.34765625), (121.03887176513672, 2479.335693359375), (122.01964569091797, 2448.091552734375), (129.19900512695312, 1957.067626953125), (131.0487060546875, 2297.19140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RFTMILUWMDIPHH-NSCUHMNNSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",5.32043405021E-3,"RFTMILUWMDIPHH-NSCUHMNNSA-N",106315,{"$nulls":3},"C6H6O3","HMDB32651","http://www.hmdb.ca/metabolites/HMDB32651",null,"InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",{"$nulls":6},126.031694052,"3-Hexenal,2,5-dioxo-","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3","RFTMILUWMDIPHH-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",0,1,0,13433797,"http://pubchem.ncbi.nlm.nih.gov/compound/13433797","hmdb","3-Hexenal,2,5-dioxo-///2,5-Dioxo-3-hexenal///ZINC15121707///AKOS022633191",null,106315,{"$nulls":3},"C6H6O3","HMDB32651","http://www.hmdb.ca/metabolites/HMDB32651",null,"InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",{"$nulls":6},126.031694052,"3-Hexenal,2,5-dioxo-","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3","RFTMILUWMDIPHH-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",0,1,0,13433797,"http://pubchem.ncbi.nlm.nih.gov/compound/13433797","hmdb","3-Hexenal,2,5-dioxo-///2,5-Dioxo-3-hexenal///ZINC15121707///AKOS022633191",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7137635,1388247.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.140361785888672, 1447.323486328125), (65.039337158203125, 9320.2509765625), (65.6375732421875, 1610.7303466796875), (67.935722351074219, 1641.17431640625), (75.466163635253906, 1678.9613037109375), (86.00714111328125, 5768.77392578125), (87.62493896484375, 1438.9930419921875), (88.271080017089844, 1636.80126953125), (93.033905029296875, 2979.33154296875), (97.514518737792969, 2061.709228515625), (105.03862762451172, 1915.115966796875), (105.07033538818359, 1649.6387939453125), (111.04482269287109, 2019.8687744140625), (119.86757659912109, 2062.5380859375), (121.02872467041016, 55292.34765625), (121.03887176513672, 2479.335693359375), (122.01964569091797, 2448.091552734375), (129.19900512695312, 1957.067626953125), (131.0487060546875, 2297.19140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RQZSMDBBVOOYQY-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00588451107303,"RQZSMDBBVOOYQY-UHFFFAOYSA-N",165361,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-2-4-3-5(7)9-6(4)8/h2-3,5,7H,1H2","RQZSMDBBVOOYQY-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c1-2-4-3-5(7)9-6(4)8/h2-3,5,7H,1H2","RQZSMDBBVOOYQY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-2-4-3-5(7)9-6(4)8/h2-3,5,7H,1H2","RQZSMDBBVOOYQY-UHFFFAOYSA-N",0,0,0,{"$nulls":5},165361,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-2-4-3-5(7)9-6(4)8/h2-3,5,7H,1H2","RQZSMDBBVOOYQY-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c1-2-4-3-5(7)9-6(4)8/h2-3,5,7H,1H2","RQZSMDBBVOOYQY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-2-4-3-5(7)9-6(4)8/h2-3,5,7H,1H2","RQZSMDBBVOOYQY-UHFFFAOYSA-N",0,0,0,{"$nulls":5},349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
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[149,6.7137635,1388247.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.140361785888672, 1447.323486328125), (65.039337158203125, 9320.2509765625), (65.6375732421875, 1610.7303466796875), (67.935722351074219, 1641.17431640625), (75.466163635253906, 1678.9613037109375), (86.00714111328125, 5768.77392578125), (87.62493896484375, 1438.9930419921875), (88.271080017089844, 1636.80126953125), (93.033905029296875, 2979.33154296875), (97.514518737792969, 2061.709228515625), (105.03862762451172, 1915.115966796875), (105.07033538818359, 1649.6387939453125), (111.04482269287109, 2019.8687744140625), (119.86757659912109, 2062.5380859375), (121.02872467041016, 55292.34765625), (121.03887176513672, 2479.335693359375), (122.01964569091797, 2448.091552734375), (129.19900512695312, 1957.067626953125), (131.0487060546875, 2297.19140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NSYSSMYQPLSPOD-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00522024572637,"NSYSSMYQPLSPOD-UHFFFAOYSA-N",83665,"CHEBI:16458///CHEBI:57778","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16458///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57778","Conjugate base of triacetate lactone arising from deprotonation of the 4-hydroxy group; major species at pH 7.3.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",null,"C02752","http://www.genome.jp/dbget-bin/www_bget?C02752",null,null,"CPD-6862",126.031694052,"4-Hydroxy-6-methyl-2-pyrone","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",0,1,0,54675757,"http://pubchem.ncbi.nlm.nih.gov/compound/54675757","chebi///wikidata///metacyc","4-Hydroxy-6-methyl-2-pyrone///675-10-5///2-Hydroxy-6-methyl-4H-pyran-4-one///4-Hydroxy-6-methyl-2H-pyran-2-one///4-hydroxy-6-methylpyran-2-one///Triacetate lactone///70254-61-4///Triacetic acid lactone///2H-PYRAN-2-ONE, 4-HYDROXY-6-METHYL-///6-methyl-4-hydroxy-2-pyrone///6-Methyl-4-hydroxypyron-(2)///CHEMBL54907///CCRIS 3600///2-hydroxy-6-methylpyran-4-one///4-Hydroxy-6-methylpyran-4-one///CHEBI:16458///NSYSSMYQPLSPOD-UHFFFAOYSA-N///EINECS 211-619-2///NSC 34625///3,5-Dihydroxysorbic acid delta-lactone///BRN 0113815///PubChem9569///Spectrum_001904///SpecPlus_000816///Spectrum2_001978///Spectrum3_001720///Spectrum4_001907///Spectrum5_000594///4-hydroxy-6-methylpyrone///6-methyl-4-hydroxypyrone///ACMC-1BI0S///4-hydroxy-6-methyl-pyrone///4-hydroxy-6-methylpyranone///UNII-S1S883S4EE///4-hydroxy-6-methyl pyranone///BSPBio_003340///H43415_ALDRICH///KBioGR_002500///KBioSS_002438///KSC356A1J///DivK1c_006912///SCHEMBL320025///SCHEMBL918518///SPECTRUM1600759///SPBio_002135///S1S883S4EE///4-hydroxy-6-methyl pyr-2-one///4-Hydroxy-6-Methyl-a-pyrone;///6-Methyl-4-hydroxypyran-2-one///55850_FLUKA",null,83665,"CHEBI:16458///CHEBI:57778","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16458///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57778","Conjugate base of triacetate lactone arising from deprotonation of the 4-hydroxy group; major species at pH 7.3.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",null,"C02752","http://www.genome.jp/dbget-bin/www_bget?C02752",null,null,"CPD-6862",126.031694052,"4-Hydroxy-6-methyl-2-pyrone","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",0,1,0,54675757,"http://pubchem.ncbi.nlm.nih.gov/compound/54675757","chebi///wikidata///metacyc","4-Hydroxy-6-methyl-2-pyrone///675-10-5///2-Hydroxy-6-methyl-4H-pyran-4-one///4-Hydroxy-6-methyl-2H-pyran-2-one///4-hydroxy-6-methylpyran-2-one///Triacetate lactone///70254-61-4///Triacetic acid lactone///2H-PYRAN-2-ONE, 4-HYDROXY-6-METHYL-///6-methyl-4-hydroxy-2-pyrone///6-Methyl-4-hydroxypyron-(2)///CHEMBL54907///CCRIS 3600///2-hydroxy-6-methylpyran-4-one///4-Hydroxy-6-methylpyran-4-one///CHEBI:16458///NSYSSMYQPLSPOD-UHFFFAOYSA-N///EINECS 211-619-2///NSC 34625///3,5-Dihydroxysorbic acid delta-lactone///BRN 0113815///PubChem9569///Spectrum_001904///SpecPlus_000816///Spectrum2_001978///Spectrum3_001720///Spectrum4_001907///Spectrum5_000594///4-hydroxy-6-methylpyrone///6-methyl-4-hydroxypyrone///ACMC-1BI0S///4-hydroxy-6-methyl-pyrone///4-hydroxy-6-methylpyranone///UNII-S1S883S4EE///4-hydroxy-6-methyl pyranone///BSPBio_003340///H43415_ALDRICH///KBioGR_002500///KBioSS_002438///KSC356A1J///DivK1c_006912///SCHEMBL320025///SCHEMBL918518///SPECTRUM1600759///SPBio_002135///S1S883S4EE///4-hydroxy-6-methyl pyr-2-one///4-Hydroxy-6-Methyl-a-pyrone;///6-Methyl-4-hydroxypyran-2-one///55850_FLUKA",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7137635,1388247.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.140361785888672, 1447.323486328125), (65.039337158203125, 9320.2509765625), (65.6375732421875, 1610.7303466796875), (67.935722351074219, 1641.17431640625), (75.466163635253906, 1678.9613037109375), (86.00714111328125, 5768.77392578125), (87.62493896484375, 1438.9930419921875), (88.271080017089844, 1636.80126953125), (93.033905029296875, 2979.33154296875), (97.514518737792969, 2061.709228515625), (105.03862762451172, 1915.115966796875), (105.07033538818359, 1649.6387939453125), (111.04482269287109, 2019.8687744140625), (119.86757659912109, 2062.5380859375), (121.02872467041016, 55292.34765625), (121.03887176513672, 2479.335693359375), (122.01964569091797, 2448.091552734375), (129.19900512695312, 1957.067626953125), (131.0487060546875, 2297.19140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MFGALGYVFGDXIX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00368027863667,"MFGALGYVFGDXIX-UHFFFAOYSA-N",189875,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",0,0,0,{"$nulls":5},189875,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",0,0,0,{"$nulls":5},349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7137635,1388247.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.140361785888672, 1447.323486328125), (65.039337158203125, 9320.2509765625), (65.6375732421875, 1610.7303466796875), (67.935722351074219, 1641.17431640625), (75.466163635253906, 1678.9613037109375), (86.00714111328125, 5768.77392578125), (87.62493896484375, 1438.9930419921875), (88.271080017089844, 1636.80126953125), (93.033905029296875, 2979.33154296875), (97.514518737792969, 2061.709228515625), (105.03862762451172, 1915.115966796875), (105.07033538818359, 1649.6387939453125), (111.04482269287109, 2019.8687744140625), (119.86757659912109, 2062.5380859375), (121.02872467041016, 55292.34765625), (121.03887176513672, 2479.335693359375), (122.01964569091797, 2448.091552734375), (129.19900512695312, 1957.067626953125), (131.0487060546875, 2297.19140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WQGWDDDVZFFDIG-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00936022876406,"WQGWDDDVZFFDIG-UHFFFAOYSA-N",136231,"CHEBI:16164","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16164","A  benzenetriol carrying hydroxy groups at positions 1, 2 and 3.","C6H6O3","HMDB13674","http://www.hmdb.ca/metabolites/HMDB13674",null,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",null,"C01108","http://www.genome.jp/dbget-bin/www_bget?C01108",null,null,"PYROGALLOL",126.031694052,"pyrogallol","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",0,1,0,1057,"http://pubchem.ncbi.nlm.nih.gov/compound/1057","chebi///wikidata///metacyc///hmdb","pyrogallol///benzene-1,2,3-triol///1,2,3-trihydroxybenzene///pyrogallic acid///87-66-1///1,2,3-benzenetriol///Fouramine Brown AP///fourrine PG///fourrine 85///Pyro///Piral///C.I. Oxidation Base 32///fouramine base ap///Benzenetriol///C.I. 76515///1,2,3-Trihydroxybenzen///Benzene, 1,2,3-trihydroxy-///2,3-Dihydroxyphenol///CI Oxidation Base 32///NSC 5035///UNII-01Y4A2QXY0///CCRIS 1940///CHEMBL307145///HSDB 794///CHEBI:16164///1,2,3-Trihydroxybenzen [Czech]///WQGWDDDVZFFDIG-UHFFFAOYSA-N///1,2,3-TRIHYDROXY-BENZENE///EINECS 201-762-9///BRN 0907431///NCGC00091507-01///CI 76515///AI3-00709///DSSTox_CID_5983///DSSTox_RID_77980///DSSTox_GSID_25983///35296-77-6///1,2,3-Trihydroxybenzen (CZECH)///2,2',2\"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]///CAS-87-66-1///GMN///PYG///Pyrogallol polymer///Pyrogallol [NF]///Pyrogallol solution///1,3-Benzenetriol///PYROP///Pyrogallol [NF X]///1,3-Trihydroxybenzen///1,3-Trihydroxybenzene",null,136231,"CHEBI:16164","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16164","A  benzenetriol carrying hydroxy groups at positions 1, 2 and 3.","C6H6O3","HMDB13674","http://www.hmdb.ca/metabolites/HMDB13674",null,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",null,"C01108","http://www.genome.jp/dbget-bin/www_bget?C01108",null,null,"PYROGALLOL",126.031694052,"pyrogallol","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",0,1,0,1057,"http://pubchem.ncbi.nlm.nih.gov/compound/1057","chebi///wikidata///metacyc///hmdb","pyrogallol///benzene-1,2,3-triol///1,2,3-trihydroxybenzene///pyrogallic acid///87-66-1///1,2,3-benzenetriol///Fouramine Brown AP///fourrine PG///fourrine 85///Pyro///Piral///C.I. Oxidation Base 32///fouramine base ap///Benzenetriol///C.I. 76515///1,2,3-Trihydroxybenzen///Benzene, 1,2,3-trihydroxy-///2,3-Dihydroxyphenol///CI Oxidation Base 32///NSC 5035///UNII-01Y4A2QXY0///CCRIS 1940///CHEMBL307145///HSDB 794///CHEBI:16164///1,2,3-Trihydroxybenzen [Czech]///WQGWDDDVZFFDIG-UHFFFAOYSA-N///1,2,3-TRIHYDROXY-BENZENE///EINECS 201-762-9///BRN 0907431///NCGC00091507-01///CI 76515///AI3-00709///DSSTox_CID_5983///DSSTox_RID_77980///DSSTox_GSID_25983///35296-77-6///1,2,3-Trihydroxybenzen (CZECH)///2,2',2\"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]///CAS-87-66-1///GMN///PYG///Pyrogallol polymer///Pyrogallol [NF]///Pyrogallol solution///1,3-Benzenetriol///PYROP///Pyrogallol [NF X]///1,3-Trihydroxybenzen///1,3-Trihydroxybenzene",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7137635,1388247.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.140361785888672, 1447.323486328125), (65.039337158203125, 9320.2509765625), (65.6375732421875, 1610.7303466796875), (67.935722351074219, 1641.17431640625), (75.466163635253906, 1678.9613037109375), (86.00714111328125, 5768.77392578125), (87.62493896484375, 1438.9930419921875), (88.271080017089844, 1636.80126953125), (93.033905029296875, 2979.33154296875), (97.514518737792969, 2061.709228515625), (105.03862762451172, 1915.115966796875), (105.07033538818359, 1649.6387939453125), (111.04482269287109, 2019.8687744140625), (119.86757659912109, 2062.5380859375), (121.02872467041016, 55292.34765625), (121.03887176513672, 2479.335693359375), (122.01964569091797, 2448.091552734375), (129.19900512695312, 1957.067626953125), (131.0487060546875, 2297.19140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GGNQRNBDZQJCCN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00936022876406,"GGNQRNBDZQJCCN-UHFFFAOYSA-N",34729,"CHEBI:16971","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16971","A benzenetriol carrying hydroxy groups at positions 1, 2 and 4.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",null,"C02814","http://www.genome.jp/dbget-bin/www_bget?C02814",null,null,"CPD-8130",126.031694052,"1,2,4-BENZENETRIOL","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",0,1,0,10787,"http://pubchem.ncbi.nlm.nih.gov/compound/10787","chebi///wikidata///metacyc","1,2,4-BENZENETRIOL///1,2,4-Trihydroxybenzene///Benzene-1,2,4-triol///Hydroxyhydroquinone///533-73-3///Hydroxyquinol///Oxyhydroquinone///2,5-Dihydroxyphenol///4-Hydroxycatechol///1,3,4-Benzenetriol///Hydroquinone, hydroxy-///1,3,4-Trihydroxybenzene///Oxyhydrochinon///Oxyhydrochinon [German]///NSC 2818///CCRIS 2987///CHEBI:16971///GGNQRNBDZQJCCN-UHFFFAOYSA-N///EINECS 208-575-1///BRN 2042863///AI3-19361///1,4-Benzenetriol///Benzene-1,4-triol///1,4-Trihydroxybenzene///monohydroxy hydroquinone///AC1L1VXZ///WLN: QR BQ DQ///bmse000831///1,2,4-trihydroxy benzene///AC1Q78MW///ACMC-1B10C///SCHEMBL33527///2-Hydroxy-1,4-hydroquinone///2-Hydroxy-p-benzohydroquinone///KSC270C4D///UNII-173O8B04RD///173401_ALDRICH///CHEMBL3092389///CTK1H0141///NSC2818///173O8B04RD///ZINC388437///NSC-2818///ANW-31724///c0264///CT-052///ZINC00388437///AKOS015889832///AS00200///TRA0047808///AC-12373///AK164434///AN-45655///CJ-03250///KB-09993///LS-32260///OR000528///P155///SC-17701///SY004215///ZB011514///AB1008679///DB-018727///TR-018878///FT-0606254///ST51051808///8-AMINO-1-NAPHTHOL-3,6-SULPHONIC ACID///C02814///K-9683///4-06-00-07338 (Beilstein Handbook Reference)///Q-200056///2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-5-HYDROXY///InChI=1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9///HQN",null,34729,"CHEBI:16971","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16971","A benzenetriol carrying hydroxy groups at positions 1, 2 and 4.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",null,"C02814","http://www.genome.jp/dbget-bin/www_bget?C02814",null,null,"CPD-8130",126.031694052,"1,2,4-BENZENETRIOL","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",0,1,0,10787,"http://pubchem.ncbi.nlm.nih.gov/compound/10787","chebi///wikidata///metacyc","1,2,4-BENZENETRIOL///1,2,4-Trihydroxybenzene///Benzene-1,2,4-triol///Hydroxyhydroquinone///533-73-3///Hydroxyquinol///Oxyhydroquinone///2,5-Dihydroxyphenol///4-Hydroxycatechol///1,3,4-Benzenetriol///Hydroquinone, hydroxy-///1,3,4-Trihydroxybenzene///Oxyhydrochinon///Oxyhydrochinon [German]///NSC 2818///CCRIS 2987///CHEBI:16971///GGNQRNBDZQJCCN-UHFFFAOYSA-N///EINECS 208-575-1///BRN 2042863///AI3-19361///1,4-Benzenetriol///Benzene-1,4-triol///1,4-Trihydroxybenzene///monohydroxy hydroquinone///AC1L1VXZ///WLN: QR BQ DQ///bmse000831///1,2,4-trihydroxy benzene///AC1Q78MW///ACMC-1B10C///SCHEMBL33527///2-Hydroxy-1,4-hydroquinone///2-Hydroxy-p-benzohydroquinone///KSC270C4D///UNII-173O8B04RD///173401_ALDRICH///CHEMBL3092389///CTK1H0141///NSC2818///173O8B04RD///ZINC388437///NSC-2818///ANW-31724///c0264///CT-052///ZINC00388437///AKOS015889832///AS00200///TRA0047808///AC-12373///AK164434///AN-45655///CJ-03250///KB-09993///LS-32260///OR000528///P155///SC-17701///SY004215///ZB011514///AB1008679///DB-018727///TR-018878///FT-0606254///ST51051808///8-AMINO-1-NAPHTHOL-3,6-SULPHONIC ACID///C02814///K-9683///4-06-00-07338 (Beilstein Handbook Reference)///Q-200056///2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-5-HYDROXY///InChI=1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9///HQN",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7137635,1388247.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.140361785888672, 1447.323486328125), (65.039337158203125, 9320.2509765625), (65.6375732421875, 1610.7303466796875), (67.935722351074219, 1641.17431640625), (75.466163635253906, 1678.9613037109375), (86.00714111328125, 5768.77392578125), (87.62493896484375, 1438.9930419921875), (88.271080017089844, 1636.80126953125), (93.033905029296875, 2979.33154296875), (97.514518737792969, 2061.709228515625), (105.03862762451172, 1915.115966796875), (105.07033538818359, 1649.6387939453125), (111.04482269287109, 2019.8687744140625), (119.86757659912109, 2062.5380859375), (121.02872467041016, 55292.34765625), (121.03887176513672, 2479.335693359375), (122.01964569091797, 2448.091552734375), (129.19900512695312, 1957.067626953125), (131.0487060546875, 2297.19140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NPMQEIOINVDLMV-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00518435799398,"NPMQEIOINVDLMV-UHFFFAOYSA-N",82727,"CHEBI:76245","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76245","A member of the class of furans that is 5-methyl-2-methylenefuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",{"$nulls":5},"CPD-10205",126.031694052,"4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",0,1,0,17755065,"http://pubchem.ncbi.nlm.nih.gov/compound/17755065","chebi///metacyc","4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one///4-hydroxy-5-methyl-2-methylene-3(2H)-furanone///SCHEMBL15154876///CHEBI:76245///4-hydroxy-5-methyl-2-methylene-3-furanone///C20718",null,82727,"CHEBI:76245","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76245","A member of the class of furans that is 5-methyl-2-methylenefuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",{"$nulls":5},"CPD-10205",126.031694052,"4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",0,1,0,17755065,"http://pubchem.ncbi.nlm.nih.gov/compound/17755065","chebi///metacyc","4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one///4-hydroxy-5-methyl-2-methylene-3(2H)-furanone///SCHEMBL15154876///CHEBI:76245///4-hydroxy-5-methyl-2-methylene-3-furanone///C20718",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7137635,1388247.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.140361785888672, 1447.323486328125), (65.039337158203125, 9320.2509765625), (65.6375732421875, 1610.7303466796875), (67.935722351074219, 1641.17431640625), (75.466163635253906, 1678.9613037109375), (86.00714111328125, 5768.77392578125), (87.62493896484375, 1438.9930419921875), (88.271080017089844, 1636.80126953125), (93.033905029296875, 2979.33154296875), (97.514518737792969, 2061.709228515625), (105.03862762451172, 1915.115966796875), (105.07033538818359, 1649.6387939453125), (111.04482269287109, 2019.8687744140625), (119.86757659912109, 2062.5380859375), (121.02872467041016, 55292.34765625), (121.03887176513672, 2479.335693359375), (122.01964569091797, 2448.091552734375), (129.19900512695312, 1957.067626953125), (131.0487060546875, 2297.19140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NOEGNKMFWQHSLB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0057627237813,"NOEGNKMFWQHSLB-UHFFFAOYSA-N",82518,"CHEBI:412516","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:412516","A member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo.","C6H6O3","HMDB34355","http://www.hmdb.ca/metabolites/HMDB34355",null,"InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",null,"C11101","http://www.genome.jp/dbget-bin/www_bget?C11101",null,null,"CPD-11572",126.031694052,"5-HYDROXYMETHYLFURFURAL","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",0,1,0,237332,"http://pubchem.ncbi.nlm.nih.gov/compound/237332","chebi///metacyc///hmdb","5-HYDROXYMETHYLFURFURAL///67-47-0///5-Hydroxymethyl-2-furaldehyde///5-(Hydroxymethyl)furfural///5-(hydroxymethyl)furan-2-carbaldehyde///5-(Hydroxymethyl)-2-furaldehyde///Hydroxymethylfurfural///5-(Hydroxymethyl)-2-furfural///5-Oxymethylfurfurole///5-Hydroxymethylfuraldehyde///Hydroxymethylfurfurole///5-Hydroxymethylfuran-2-aldehyde///Hydroxymethylfurfuraldehyde///Hydroxymethylfurfuralaldehyde///2-Hydroxymethyl-5-furfural///5-Hydroxymethylfurfuraldehyde///5-(Hydroxymethyl)-2-furancarbonal///5-(Hydroxymethyl)-2-furfuraldehyde///5-Hydroxymethyl-2-formylfuran///2-Furaldehyde, 5-(hydroxymethyl)-///2-Furancarboxaldehyde, 5-(hydroxymethyl)-///5-Hydroxymethyl-2-furancarboxaldehyde///HMF///5-(Hydroxymethyl)-2-furancarboxaldehyde///5-Hydroxymethyl-2-furfural///5-(Hyddroxymethyl)furfurole///5-HMF///5-HYDROXYMETHYL-FURFURAL///CHEBI:412516///5-(Hydroxymethyl)furan-2-aldehyde///5-Hydroxymethyl-2-furancarbaldehyde///NSC 40738///5-(Hydroxymethyl)furfurole///C6H6O3///CCRIS 3160///NOEGNKMFWQHSLB-UHFFFAOYSA-N///EINECS 200-654-9///MFCD00003234///5-(Hydroxymethyl)furan-2-carboxaldehyde///BRN 0110889///ST056380///DSSTox_CID_10428///DSSTox_RID_78848///DSSTox_GSID_30428///5-hydroxymethyl furfural///5-(HYDROXYMETHYL)FURFURAL,98%///CAS-67-47-0///5-formylfurfuryl alcohol///AC1L5YKE///5-hydroxy methyl furfural",null,82518,"CHEBI:412516","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:412516","A member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo.","C6H6O3","HMDB34355","http://www.hmdb.ca/metabolites/HMDB34355",null,"InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",null,"C11101","http://www.genome.jp/dbget-bin/www_bget?C11101",null,null,"CPD-11572",126.031694052,"5-HYDROXYMETHYLFURFURAL","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",0,1,0,237332,"http://pubchem.ncbi.nlm.nih.gov/compound/237332","chebi///metacyc///hmdb","5-HYDROXYMETHYLFURFURAL///67-47-0///5-Hydroxymethyl-2-furaldehyde///5-(Hydroxymethyl)furfural///5-(hydroxymethyl)furan-2-carbaldehyde///5-(Hydroxymethyl)-2-furaldehyde///Hydroxymethylfurfural///5-(Hydroxymethyl)-2-furfural///5-Oxymethylfurfurole///5-Hydroxymethylfuraldehyde///Hydroxymethylfurfurole///5-Hydroxymethylfuran-2-aldehyde///Hydroxymethylfurfuraldehyde///Hydroxymethylfurfuralaldehyde///2-Hydroxymethyl-5-furfural///5-Hydroxymethylfurfuraldehyde///5-(Hydroxymethyl)-2-furancarbonal///5-(Hydroxymethyl)-2-furfuraldehyde///5-Hydroxymethyl-2-formylfuran///2-Furaldehyde, 5-(hydroxymethyl)-///2-Furancarboxaldehyde, 5-(hydroxymethyl)-///5-Hydroxymethyl-2-furancarboxaldehyde///HMF///5-(Hydroxymethyl)-2-furancarboxaldehyde///5-Hydroxymethyl-2-furfural///5-(Hyddroxymethyl)furfurole///5-HMF///5-HYDROXYMETHYL-FURFURAL///CHEBI:412516///5-(Hydroxymethyl)furan-2-aldehyde///5-Hydroxymethyl-2-furancarbaldehyde///NSC 40738///5-(Hydroxymethyl)furfurole///C6H6O3///CCRIS 3160///NOEGNKMFWQHSLB-UHFFFAOYSA-N///EINECS 200-654-9///MFCD00003234///5-(Hydroxymethyl)furan-2-carboxaldehyde///BRN 0110889///ST056380///DSSTox_CID_10428///DSSTox_RID_78848///DSSTox_GSID_30428///5-hydroxymethyl furfural///5-(HYDROXYMETHYL)FURFURAL,98%///CAS-67-47-0///5-formylfurfuryl alcohol///AC1L5YKE///5-hydroxy methyl furfural",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7137635,1388247.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.140361785888672, 1447.323486328125), (65.039337158203125, 9320.2509765625), (65.6375732421875, 1610.7303466796875), (67.935722351074219, 1641.17431640625), (75.466163635253906, 1678.9613037109375), (86.00714111328125, 5768.77392578125), (87.62493896484375, 1438.9930419921875), (88.271080017089844, 1636.80126953125), (93.033905029296875, 2979.33154296875), (97.514518737792969, 2061.709228515625), (105.03862762451172, 1915.115966796875), (105.07033538818359, 1649.6387939453125), (111.04482269287109, 2019.8687744140625), (119.86757659912109, 2062.5380859375), (121.02872467041016, 55292.34765625), (121.03887176513672, 2479.335693359375), (122.01964569091797, 2448.091552734375), (129.19900512695312, 1957.067626953125), (131.0487060546875, 2297.19140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HDJLSECJEQSPKW-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00197500835826,"HDJLSECJEQSPKW-UHFFFAOYSA-N",40361,{"$nulls":3},"C6H6O3","HMDB29750","http://www.hmdb.ca/metabolites/HMDB29750",null,"InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Methyl 2-furoate","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",0,1,0,11902,"http://pubchem.ncbi.nlm.nih.gov/compound/11902","hmdb","Methyl 2-furoate///Methyl furan-2-carboxylate///611-13-2///Methyl pyromucate///Methyl 2-furancarboxylate///METHYL FUROATE///2-Furancarboxylic acid, methyl ester///2-(Methoxycarbonyl)furan///Pyromucic acid methyl ester///2-FUROIC ACID, METHYL ESTER///Methyl 2-furylcarboxylate///NSC 35551///Furoic acid, methyl ester///UNII-O9A8D29YDE///2-Furoic acid methyl ester///FEMA No. 2703///CCRIS 2158///Furancarboxylic acid, methyl ester///HDJLSECJEQSPKW-UHFFFAOYSA-N///EINECS 210-254-6///furan-2-carboxylic acid methyl ester///SBB059585///BRN 0111110///AI3-23585///1334-76-5///PubChem7090///Methyl .alpha.-furoate///Furoic acid methyl ester///ACMC-1BVH2///WLN: T5OJ BVO1///AC1L1YE9///O9A8D29YDE///KSC493E6P///SCHEMBL363937///W270318_ALDRICH///furan-2-carboxylic acid methyl///129852_ALDRICH///48050_FLUKA///CTK3J3267///ZINC388192///NSC35551///2-Furancarboxylic Acid Methyl Ester///2-furan carboxylic acid methyl ester///ANW-75614///MFCD00003236///NSC-35551///STK397389///ZINC00388192///AKOS000120062///CS11606///LS-2926///MCULE-5445948487///RL04304///RP19666///TRA0032626///TRA0065124///VZ32543///AJ-20482///AK-73007///AN-21620///BC218745///BR-73007///HE000442///KB-86363///M650///ZB011347///Furan-.alpha.-carboxylic acid methyl ester///DB-003714///KB-114546///ST2413494///TR-021059///AM20100488///F0075///FT-0612467///ST50715784///M-6041///5-18-06-00103 (Beilstein Handbook Reference)///I14-1083///Q-100703///T6992931///I14-13671///I14-21911///I14-23319///UNII-WS10TS94NA component HDJLSECJEQSPKW-UHFFFAOYSA-N",null,40361,{"$nulls":3},"C6H6O3","HMDB29750","http://www.hmdb.ca/metabolites/HMDB29750",null,"InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Methyl 2-furoate","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",0,1,0,11902,"http://pubchem.ncbi.nlm.nih.gov/compound/11902","hmdb","Methyl 2-furoate///Methyl furan-2-carboxylate///611-13-2///Methyl pyromucate///Methyl 2-furancarboxylate///METHYL FUROATE///2-Furancarboxylic acid, methyl ester///2-(Methoxycarbonyl)furan///Pyromucic acid methyl ester///2-FUROIC ACID, METHYL ESTER///Methyl 2-furylcarboxylate///NSC 35551///Furoic acid, methyl ester///UNII-O9A8D29YDE///2-Furoic acid methyl ester///FEMA No. 2703///CCRIS 2158///Furancarboxylic acid, methyl ester///HDJLSECJEQSPKW-UHFFFAOYSA-N///EINECS 210-254-6///furan-2-carboxylic acid methyl ester///SBB059585///BRN 0111110///AI3-23585///1334-76-5///PubChem7090///Methyl .alpha.-furoate///Furoic acid methyl ester///ACMC-1BVH2///WLN: T5OJ BVO1///AC1L1YE9///O9A8D29YDE///KSC493E6P///SCHEMBL363937///W270318_ALDRICH///furan-2-carboxylic acid methyl///129852_ALDRICH///48050_FLUKA///CTK3J3267///ZINC388192///NSC35551///2-Furancarboxylic Acid Methyl Ester///2-furan carboxylic acid methyl ester///ANW-75614///MFCD00003236///NSC-35551///STK397389///ZINC00388192///AKOS000120062///CS11606///LS-2926///MCULE-5445948487///RL04304///RP19666///TRA0032626///TRA0065124///VZ32543///AJ-20482///AK-73007///AN-21620///BC218745///BR-73007///HE000442///KB-86363///M650///ZB011347///Furan-.alpha.-carboxylic acid methyl ester///DB-003714///KB-114546///ST2413494///TR-021059///AM20100488///F0075///FT-0612467///ST50715784///M-6041///5-18-06-00103 (Beilstein Handbook Reference)///I14-1083///Q-100703///T6992931///I14-13671///I14-21911///I14-23319///UNII-WS10TS94NA component HDJLSECJEQSPKW-UHFFFAOYSA-N",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7137635,1388247.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.140361785888672, 1447.323486328125), (65.039337158203125, 9320.2509765625), (65.6375732421875, 1610.7303466796875), (67.935722351074219, 1641.17431640625), (75.466163635253906, 1678.9613037109375), (86.00714111328125, 5768.77392578125), (87.62493896484375, 1438.9930419921875), (88.271080017089844, 1636.80126953125), (93.033905029296875, 2979.33154296875), (97.514518737792969, 2061.709228515625), (105.03862762451172, 1915.115966796875), (105.07033538818359, 1649.6387939453125), (111.04482269287109, 2019.8687744140625), (119.86757659912109, 2062.5380859375), (121.02872467041016, 55292.34765625), (121.03887176513672, 2479.335693359375), (122.01964569091797, 2448.091552734375), (129.19900512695312, 1957.067626953125), (131.0487060546875, 2297.19140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IZYQYTLECIJWMX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00886440786344,"IZYQYTLECIJWMX-UHFFFAOYSA-N",52808,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",{"$nulls":5},"CPD-9735",126.031694052,"2-oxohexa-4,5-cyclopropyl-5-enoate","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",0,1,0,25200910,"http://pubchem.ncbi.nlm.nih.gov/compound/25200910","metacyc","2-oxohexa-4,5-cyclopropyl-5-enoate///2-keto-4,5-cyclopropylhex-5-enoate///2-(2-methylidenecyclopropyl)-2-oxoacetate",null,52808,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",{"$nulls":5},"CPD-9735",126.031694052,"2-oxohexa-4,5-cyclopropyl-5-enoate","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",0,1,0,25200910,"http://pubchem.ncbi.nlm.nih.gov/compound/25200910","metacyc","2-oxohexa-4,5-cyclopropyl-5-enoate///2-keto-4,5-cyclopropylhex-5-enoate///2-(2-methylidenecyclopropyl)-2-oxoacetate",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7137635,1388247.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.140361785888672, 1447.323486328125), (65.039337158203125, 9320.2509765625), (65.6375732421875, 1610.7303466796875), (67.935722351074219, 1641.17431640625), (75.466163635253906, 1678.9613037109375), (86.00714111328125, 5768.77392578125), (87.62493896484375, 1438.9930419921875), (88.271080017089844, 1636.80126953125), (93.033905029296875, 2979.33154296875), (97.514518737792969, 2061.709228515625), (105.03862762451172, 1915.115966796875), (105.07033538818359, 1649.6387939453125), (111.04482269287109, 2019.8687744140625), (119.86757659912109, 2062.5380859375), (121.02872467041016, 55292.34765625), (121.03887176513672, 2479.335693359375), (122.01964569091797, 2448.091552734375), (129.19900512695312, 1957.067626953125), (131.0487060546875, 2297.19140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QCDYQQDYXPDABM-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00936022876406,"QCDYQQDYXPDABM-UHFFFAOYSA-N",98786,"CHEBI:16204","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16204","A benzenetriol with hydroxy groups at position 1, 3 and 5.","C6H6O3","HMDB13675","http://www.hmdb.ca/metabolites/HMDB13675",null,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",null,"c02183","http://www.genome.jp/dbget-bin/www_bget?c02183",null,null,"CPD-16",126.031694052,"phloroglucinol","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",0,1,0,359,"http://pubchem.ncbi.nlm.nih.gov/compound/359","chebi///wikidata///metacyc///hmdb","phloroglucinol///1,3,5-trihydroxybenzene///Benzene-1,3,5-triol///108-73-6///1,3,5-benzenetriol///Phloroglucine///Phloroglucin///Spasfon-Lyoc///Benzene-s-triol///s-Trihydroxybenzene///5-Hydroxyresorcinol///Benzene, trihydroxy///sym-Trihydroxybenzene///3,5-Dihydroxyphenol///5-Oxyresorcinol///Dilospan S///Floroglucin///Floroglucinol///1,3,5-THB///5-Oxyresorcinolphloroglucin///1,3,5-Trihydroxycyclohexatriene///5-Benzenetriol///1,3,5-Triol///Benzene, 1,3,5-trihydroxy-///Floroglucin [Czech]///Phloroglucinol (JAN)///Floroglucinol [Czech]///Phloroglucinol anhydrous///UNII-DHD7FFG6YS///NSC 1572///Phloroglucinol, anhydrous///CCRIS 4147///CHEMBL473159///CHEBI:16204///QCDYQQDYXPDABM-UHFFFAOYSA-N///EINECS 203-611-2///BRN 1341907///AI3-08848///626-71-1///NCGC00166270-01///1,5-Benzenetriol///Dilospan S (TN)///PubChem2603///Phloroglucinol [BAN]///1,3,5-benzenetrioe///1,5-Trihydroxybenzene///1,5-Triol///DHD7FFG6YS///AC1Q1GOU///1,2,5-trihydroxybenzene",null,98786,"CHEBI:16204","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16204","A benzenetriol with hydroxy groups at position 1, 3 and 5.","C6H6O3","HMDB13675","http://www.hmdb.ca/metabolites/HMDB13675",null,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",null,"c02183","http://www.genome.jp/dbget-bin/www_bget?c02183",null,null,"CPD-16",126.031694052,"phloroglucinol","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",0,1,0,359,"http://pubchem.ncbi.nlm.nih.gov/compound/359","chebi///wikidata///metacyc///hmdb","phloroglucinol///1,3,5-trihydroxybenzene///Benzene-1,3,5-triol///108-73-6///1,3,5-benzenetriol///Phloroglucine///Phloroglucin///Spasfon-Lyoc///Benzene-s-triol///s-Trihydroxybenzene///5-Hydroxyresorcinol///Benzene, trihydroxy///sym-Trihydroxybenzene///3,5-Dihydroxyphenol///5-Oxyresorcinol///Dilospan S///Floroglucin///Floroglucinol///1,3,5-THB///5-Oxyresorcinolphloroglucin///1,3,5-Trihydroxycyclohexatriene///5-Benzenetriol///1,3,5-Triol///Benzene, 1,3,5-trihydroxy-///Floroglucin [Czech]///Phloroglucinol (JAN)///Floroglucinol [Czech]///Phloroglucinol anhydrous///UNII-DHD7FFG6YS///NSC 1572///Phloroglucinol, anhydrous///CCRIS 4147///CHEMBL473159///CHEBI:16204///QCDYQQDYXPDABM-UHFFFAOYSA-N///EINECS 203-611-2///BRN 1341907///AI3-08848///626-71-1///NCGC00166270-01///1,5-Benzenetriol///Dilospan S (TN)///PubChem2603///Phloroglucinol [BAN]///1,3,5-benzenetrioe///1,5-Trihydroxybenzene///1,5-Triol///DHD7FFG6YS///AC1Q1GOU///1,2,5-trihydroxybenzene",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7137635,1388247.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.140361785888672, 1447.323486328125), (65.039337158203125, 9320.2509765625), (65.6375732421875, 1610.7303466796875), (67.935722351074219, 1641.17431640625), (75.466163635253906, 1678.9613037109375), (86.00714111328125, 5768.77392578125), (87.62493896484375, 1438.9930419921875), (88.271080017089844, 1636.80126953125), (93.033905029296875, 2979.33154296875), (97.514518737792969, 2061.709228515625), (105.03862762451172, 1915.115966796875), (105.07033538818359, 1649.6387939453125), (111.04482269287109, 2019.8687744140625), (119.86757659912109, 2062.5380859375), (121.02872467041016, 55292.34765625), (121.03887176513672, 2479.335693359375), (122.01964569091797, 2448.091552734375), (129.19900512695312, 1957.067626953125), (131.0487060546875, 2297.19140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OVOCLWJUABOAPL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00533788917874,"OVOCLWJUABOAPL-UHFFFAOYSA-N",90585,"CHEBI:89918","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89918",null,"C6H6O3","HMDB59735","http://www.hmdb.ca/metabolites/HMDB59735",null,"InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"5-methyl-2-furoic acid","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",0,1,0,74710,"http://pubchem.ncbi.nlm.nih.gov/compound/74710","chebi///hmdb","5-methyl-2-furoic acid///5-methylfuran-2-carboxylic acid///1917-15-3///5-Methyl-furan-2-carboxylic acid///5-Methyl-2-furancarboxylic acid///5-Methylfuran-2-carboxylicacid///2-Furancarboxylic acid, 5-methyl-///MFCD00092359///ST082328///DSSTox_CID_1627///DSSTox_RID_76243///DSSTox_GSID_21627///CAS-1917-15-3///5-Methylpyromucic acid///Enamine_005593///AC1L2MHP///AC1Q2QTC///AC1Q2MO1///SCHEMBL143244///UNII-3J3M51P3V4///CHEMBL3183624///CHEBI:89918///CTK4E0771///ZINC62699///5-methyl-2-furanecarboxylic acid///2-Furancarboxylic acid,5-methyl-///5-Methyl furan-2-carboxylic acid///OVOCLWJUABOAPL-UHFFFAOYSA-N///3J3M51P3V4///HMS1409O05///ACN-S001660///ACT08259///NSC35552///Tox21_202200///Tox21_302827///ANW-49980///AR-1G8869///CM-992///GEO-01824///NSC-35552///RW3784///SBB005609///STK397467///AKOS000295878///CS19440///MCULE-6590848957///QC-3303///RS-0369///TRA0067380///VZ30481",null,90585,"CHEBI:89918","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89918",null,"C6H6O3","HMDB59735","http://www.hmdb.ca/metabolites/HMDB59735",null,"InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"5-methyl-2-furoic acid","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",0,1,0,74710,"http://pubchem.ncbi.nlm.nih.gov/compound/74710","chebi///hmdb","5-methyl-2-furoic acid///5-methylfuran-2-carboxylic acid///1917-15-3///5-Methyl-furan-2-carboxylic acid///5-Methyl-2-furancarboxylic acid///5-Methylfuran-2-carboxylicacid///2-Furancarboxylic acid, 5-methyl-///MFCD00092359///ST082328///DSSTox_CID_1627///DSSTox_RID_76243///DSSTox_GSID_21627///CAS-1917-15-3///5-Methylpyromucic acid///Enamine_005593///AC1L2MHP///AC1Q2QTC///AC1Q2MO1///SCHEMBL143244///UNII-3J3M51P3V4///CHEMBL3183624///CHEBI:89918///CTK4E0771///ZINC62699///5-methyl-2-furanecarboxylic acid///2-Furancarboxylic acid,5-methyl-///5-Methyl furan-2-carboxylic acid///OVOCLWJUABOAPL-UHFFFAOYSA-N///3J3M51P3V4///HMS1409O05///ACN-S001660///ACT08259///NSC35552///Tox21_202200///Tox21_302827///ANW-49980///AR-1G8869///CM-992///GEO-01824///NSC-35552///RW3784///SBB005609///STK397467///AKOS000295878///CS19440///MCULE-6590848957///QC-3303///RS-0369///TRA0067380///VZ30481",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7137635,1388247.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.140361785888672, 1447.323486328125), (65.039337158203125, 9320.2509765625), (65.6375732421875, 1610.7303466796875), (67.935722351074219, 1641.17431640625), (75.466163635253906, 1678.9613037109375), (86.00714111328125, 5768.77392578125), (87.62493896484375, 1438.9930419921875), (88.271080017089844, 1636.80126953125), (93.033905029296875, 2979.33154296875), (97.514518737792969, 2061.709228515625), (105.03862762451172, 1915.115966796875), (105.07033538818359, 1649.6387939453125), (111.04482269287109, 2019.8687744140625), (119.86757659912109, 2062.5380859375), (121.02872467041016, 55292.34765625), (121.03887176513672, 2479.335693359375), (122.01964569091797, 2448.091552734375), (129.19900512695312, 1957.067626953125), (131.0487060546875, 2297.19140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LCOGJKFAVXDKBI-PHDIDXHHSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00210240848994,"LCOGJKFAVXDKBI-PHDIDXHHSA-N",66446,"CHEBI:32577","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32577",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",{"$nulls":6},126.031694052,"isolevoglucosenone","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2","LCOGJKFAVXDKBI-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",0,1,0,5460915,"http://pubchem.ncbi.nlm.nih.gov/compound/5460915","chebi","isolevoglucosenone///(1R,5R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one///1,6-anhydro-2,3-dideoxy-beta-D-glycero-hex-2-enopyranos-4-ulose///AC1NUTWE///SCHEMBL489017///CHEBI:32577///ZINC22061529///HE259691///6,8-Dioxabicyclo3.2.1oct-3-en-2-one, -///6,8-DIOXABICYCLO[3.2.1]OCT-3-EN-2-ONE,(1R,5R)-///33647-85-7",null,66446,"CHEBI:32577","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32577",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",{"$nulls":6},126.031694052,"isolevoglucosenone","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2","LCOGJKFAVXDKBI-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",0,1,0,5460915,"http://pubchem.ncbi.nlm.nih.gov/compound/5460915","chebi","isolevoglucosenone///(1R,5R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one///1,6-anhydro-2,3-dideoxy-beta-D-glycero-hex-2-enopyranos-4-ulose///AC1NUTWE///SCHEMBL489017///CHEBI:32577///ZINC22061529///HE259691///6,8-Dioxabicyclo3.2.1oct-3-en-2-one, -///6,8-DIOXABICYCLO[3.2.1]OCT-3-EN-2-ONE,(1R,5R)-///33647-85-7",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7137635,1388247.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.140361785888672, 1447.323486328125), (65.039337158203125, 9320.2509765625), (65.6375732421875, 1610.7303466796875), (67.935722351074219, 1641.17431640625), (75.466163635253906, 1678.9613037109375), (86.00714111328125, 5768.77392578125), (87.62493896484375, 1438.9930419921875), (88.271080017089844, 1636.80126953125), (93.033905029296875, 2979.33154296875), (97.514518737792969, 2061.709228515625), (105.03862762451172, 1915.115966796875), (105.07033538818359, 1649.6387939453125), (111.04482269287109, 2019.8687744140625), (119.86757659912109, 2062.5380859375), (121.02872467041016, 55292.34765625), (121.03887176513672, 2479.335693359375), (122.01964569091797, 2448.091552734375), (129.19900512695312, 1957.067626953125), (131.0487060546875, 2297.19140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QNXPRMJHYUHYKW-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.68027861054E-3,"QNXPRMJHYUHYKW-UHFFFAOYSA-N",101655,"CHEBI:76246","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76246","An alpha-diketone that is the 3,4-diketo derivative of 2-methyl-5-methylenefuran.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"CHEBI:76246","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N",0,1,0,72193704,"http://pubchem.ncbi.nlm.nih.gov/compound/72193704","chebi","CHEBI:76246///2-methyl-5-methylenefuran-3,4(2H,5H)-dione",null,101655,"CHEBI:76246","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76246","An alpha-diketone that is the 3,4-diketo derivative of 2-methyl-5-methylenefuran.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"CHEBI:76246","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N",0,1,0,72193704,"http://pubchem.ncbi.nlm.nih.gov/compound/72193704","chebi","CHEBI:76246///2-methyl-5-methylenefuran-3,4(2H,5H)-dione",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7137635,1388247.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.140361785888672, 1447.323486328125), (65.039337158203125, 9320.2509765625), (65.6375732421875, 1610.7303466796875), (67.935722351074219, 1641.17431640625), (75.466163635253906, 1678.9613037109375), (86.00714111328125, 5768.77392578125), (87.62493896484375, 1438.9930419921875), (88.271080017089844, 1636.80126953125), (93.033905029296875, 2979.33154296875), (97.514518737792969, 2061.709228515625), (105.03862762451172, 1915.115966796875), (105.07033538818359, 1649.6387939453125), (111.04482269287109, 2019.8687744140625), (119.86757659912109, 2062.5380859375), (121.02872467041016, 55292.34765625), (121.03887176513672, 2479.335693359375), (122.01964569091797, 2448.091552734375), (129.19900512695312, 1957.067626953125), (131.0487060546875, 2297.19140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HITOXZPZGPXYHY-UJURSFKZSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00211060589601,"HITOXZPZGPXYHY-UJURSFKZSA-N",41793,"CHEBI:30999","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30999",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1","HITOXZPZGPXYHY-UJURSFKZSA-N",{"$nulls":6},126.031694052,"Levoglucosenone","InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2","HITOXZPZGPXYHY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1","HITOXZPZGPXYHY-UJURSFKZSA-N",0,1,0,699486,"http://pubchem.ncbi.nlm.nih.gov/compound/699486","chebi","Levoglucosenone///37112-31-5///(1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one///UNII-B7N23SN1LB///B7N23SN1LB///CCRIS 4274///BRN 4859778///1,6-anhydro-3,4-dideoxy-beta-D-glycero-hex-3-enopyranos-2-ulose///(1S)-6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one///6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one, (1S)-///AC1Q2AOZ///SCHEMBL7155405///CHEBI:30999///ZINC78169///HITOXZPZGPXYHY-UJURSFKZSA-N///KST-1A4335///1820AE///AR-1A1668///ZINC00078169///AKOS006345460///OR22203///PS-4213///HE011812///HE339051///LS-62202///ZB002780///FT-0627810///L0150///1,6-Anhydro-3,4-dideoxyhex-3-enopyran-2-ulose///W-202534///(1S,?5R)?-6,8-Dioxabicyclo[3.2.1]oct-2-en-4-one",null,41793,"CHEBI:30999","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30999",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1","HITOXZPZGPXYHY-UJURSFKZSA-N",{"$nulls":6},126.031694052,"Levoglucosenone","InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2","HITOXZPZGPXYHY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1","HITOXZPZGPXYHY-UJURSFKZSA-N",0,1,0,699486,"http://pubchem.ncbi.nlm.nih.gov/compound/699486","chebi","Levoglucosenone///37112-31-5///(1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one///UNII-B7N23SN1LB///B7N23SN1LB///CCRIS 4274///BRN 4859778///1,6-anhydro-3,4-dideoxy-beta-D-glycero-hex-3-enopyranos-2-ulose///(1S)-6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one///6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one, (1S)-///AC1Q2AOZ///SCHEMBL7155405///CHEBI:30999///ZINC78169///HITOXZPZGPXYHY-UJURSFKZSA-N///KST-1A4335///1820AE///AR-1A1668///ZINC00078169///AKOS006345460///OR22203///PS-4213///HE011812///HE339051///LS-62202///ZB002780///FT-0627810///L0150///1,6-Anhydro-3,4-dideoxyhex-3-enopyran-2-ulose///W-202534///(1S,?5R)?-6,8-Dioxabicyclo[3.2.1]oct-2-en-4-one",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7137635,1388247.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.140361785888672, 1447.323486328125), (65.039337158203125, 9320.2509765625), (65.6375732421875, 1610.7303466796875), (67.935722351074219, 1641.17431640625), (75.466163635253906, 1678.9613037109375), (86.00714111328125, 5768.77392578125), (87.62493896484375, 1438.9930419921875), (88.271080017089844, 1636.80126953125), (93.033905029296875, 2979.33154296875), (97.514518737792969, 2061.709228515625), (105.03862762451172, 1915.115966796875), (105.07033538818359, 1649.6387939453125), (111.04482269287109, 2019.8687744140625), (119.86757659912109, 2062.5380859375), (121.02872467041016, 55292.34765625), (121.03887176513672, 2479.335693359375), (122.01964569091797, 2448.091552734375), (129.19900512695312, 1957.067626953125), (131.0487060546875, 2297.19140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RSZZMVPSHLKFQY-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00507382357485,"RSZZMVPSHLKFQY-UHFFFAOYSA-N",172257,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",0,0,0,{"$nulls":5},172257,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",0,0,0,{"$nulls":5},349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7137635,1388247.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.140361785888672, 1447.323486328125), (65.039337158203125, 9320.2509765625), (65.6375732421875, 1610.7303466796875), (67.935722351074219, 1641.17431640625), (75.466163635253906, 1678.9613037109375), (86.00714111328125, 5768.77392578125), (87.62493896484375, 1438.9930419921875), (88.271080017089844, 1636.80126953125), (93.033905029296875, 2979.33154296875), (97.514518737792969, 2061.709228515625), (105.03862762451172, 1915.115966796875), (105.07033538818359, 1649.6387939453125), (111.04482269287109, 2019.8687744140625), (119.86757659912109, 2062.5380859375), (121.02872467041016, 55292.34765625), (121.03887176513672, 2479.335693359375), (122.01964569091797, 2448.091552734375), (129.19900512695312, 1957.067626953125), (131.0487060546875, 2297.19140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HPIGCVXMBGOWTF-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00507396497584,"HPIGCVXMBGOWTF-UHFFFAOYSA-N",43513,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"ISOMALTOL","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",0,1,0,18898,"http://pubchem.ncbi.nlm.nih.gov/compound/18898","wikidata","ISOMALTOL///3420-59-5///1-(3-Hydroxy-2-furyl)ethanone///1-(3-hydroxyfuran-2-yl)ethanone///Ethanone, 1-(3-hydroxy-2-furanyl)-///UNII-76NST80C38///iso-maltol///AC1L2D1F///SCHEMBL27812///AC1Q5G47///CTK1C3985///CTK9A5716///3-hydroxyfuran-2-yl methyl ketone///76NST80C38///Ketone, 3-hydroxy-2-furyl methyl///1-(3-Hydroxy-2-furyl)ethanone #///1-(3-hydroxyfuran-2-yl)ethan-1-one///AKOS025296178///ZINC100217569///ZINC100878831///AK321676///HE029041///HE336639///3(2H)-Furanone, 2-(1-hydroxyethylidene)-///3B1-004539///88511-92-6",null,43513,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"ISOMALTOL","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",0,1,0,18898,"http://pubchem.ncbi.nlm.nih.gov/compound/18898","wikidata","ISOMALTOL///3420-59-5///1-(3-Hydroxy-2-furyl)ethanone///1-(3-hydroxyfuran-2-yl)ethanone///Ethanone, 1-(3-hydroxy-2-furanyl)-///UNII-76NST80C38///iso-maltol///AC1L2D1F///SCHEMBL27812///AC1Q5G47///CTK1C3985///CTK9A5716///3-hydroxyfuran-2-yl methyl ketone///76NST80C38///Ketone, 3-hydroxy-2-furyl methyl///1-(3-Hydroxy-2-furyl)ethanone #///1-(3-hydroxyfuran-2-yl)ethan-1-one///AKOS025296178///ZINC100217569///ZINC100878831///AK321676///HE029041///HE336639///3(2H)-Furanone, 2-(1-hydroxyethylidene)-///3B1-004539///88511-92-6",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7137635,1388247.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.140361785888672, 1447.323486328125), (65.039337158203125, 9320.2509765625), (65.6375732421875, 1610.7303466796875), (67.935722351074219, 1641.17431640625), (75.466163635253906, 1678.9613037109375), (86.00714111328125, 5768.77392578125), (87.62493896484375, 1438.9930419921875), (88.271080017089844, 1636.80126953125), (93.033905029296875, 2979.33154296875), (97.514518737792969, 2061.709228515625), (105.03862762451172, 1915.115966796875), (105.07033538818359, 1649.6387939453125), (111.04482269287109, 2019.8687744140625), (119.86757659912109, 2062.5380859375), (121.02872467041016, 55292.34765625), (121.03887176513672, 2479.335693359375), (122.01964569091797, 2448.091552734375), (129.19900512695312, 1957.067626953125), (131.0487060546875, 2297.19140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SHVCSCWHWMSGTE-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.44451956547E-4,"SHVCSCWHWMSGTE-UHFFFAOYSA-N",113326,"CHEBI:74733","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74733","A pyrimidone that is uracil with a methyl group at position 6.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"6-METHYLURACIL","InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N",0,1,0,12283,"http://pubchem.ncbi.nlm.nih.gov/compound/12283","chebi","6-METHYLURACIL///626-48-2///2,4-Dihydroxy-6-methylpyrimidine///6-methylpyrimidine-2,4(1H,3H)-dione///Pseudothymine///6-methylpyrimidine-2,4-diol///4-Methyluracil///2,4(1H,3H)-Pyrimidinedione, 6-methyl-///Uracil, 6-methyl-///6-Methyl-1H-pyrimidine-2,4-dione///6-Methyl-2,4(1H,3H)-pyrimidinedione///Pseudothymine (VAN)///2,4-Pyrimidinediol, 6-methyl-///NSC 9456///AWD 23-15///UNII-5O052W0G6I///2(1H)-Pyrimidinone, 4-hydroxy-6-methyl-///C5H6N2O2///CHEBI:74733///HSDB 5508///SHVCSCWHWMSGTE-UHFFFAOYSA-N///EINECS 210-949-4///MFCD00006028///AI3-25472///AB-323/25048156///15985-99-6///6-methyl-1,3-dihydropyrimidine-2,4-dione///Metacyl///Methacyl///6-methyl uracil///4-(6)-Methyluracil///PubChem20755///ACMC-20a0ss///ACMC-209n6o///WLN: T6MVMVJ F1///DSSTox_CID_30880///DSSTox_GSID_52308///SCHEMBL60308///24PYRIMIDINEDIONE6methyl///KSC354E4H///ARONIS23909///D115207_ALDRICH///6-methylpyrimidine-2,4-dione///AC1L1Z96///CHEMBL1650614///CTK2F4243///NSC9456///5O052W0G6I///HMS1762E01///ZINC162484",null,113326,"CHEBI:74733","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74733","A pyrimidone that is uracil with a methyl group at position 6.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"6-METHYLURACIL","InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N",0,1,0,12283,"http://pubchem.ncbi.nlm.nih.gov/compound/12283","chebi","6-METHYLURACIL///626-48-2///2,4-Dihydroxy-6-methylpyrimidine///6-methylpyrimidine-2,4(1H,3H)-dione///Pseudothymine///6-methylpyrimidine-2,4-diol///4-Methyluracil///2,4(1H,3H)-Pyrimidinedione, 6-methyl-///Uracil, 6-methyl-///6-Methyl-1H-pyrimidine-2,4-dione///6-Methyl-2,4(1H,3H)-pyrimidinedione///Pseudothymine (VAN)///2,4-Pyrimidinediol, 6-methyl-///NSC 9456///AWD 23-15///UNII-5O052W0G6I///2(1H)-Pyrimidinone, 4-hydroxy-6-methyl-///C5H6N2O2///CHEBI:74733///HSDB 5508///SHVCSCWHWMSGTE-UHFFFAOYSA-N///EINECS 210-949-4///MFCD00006028///AI3-25472///AB-323/25048156///15985-99-6///6-methyl-1,3-dihydropyrimidine-2,4-dione///Metacyl///Methacyl///6-methyl uracil///4-(6)-Methyluracil///PubChem20755///ACMC-20a0ss///ACMC-209n6o///WLN: T6MVMVJ F1///DSSTox_CID_30880///DSSTox_GSID_52308///SCHEMBL60308///24PYRIMIDINEDIONE6methyl///KSC354E4H///ARONIS23909///D115207_ALDRICH///6-methylpyrimidine-2,4-dione///AC1L1Z96///CHEMBL1650614///CTK2F4243///NSC9456///5O052W0G6I///HMS1762E01///ZINC162484",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7137635,1388247.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.140361785888672, 1447.323486328125), (65.039337158203125, 9320.2509765625), (65.6375732421875, 1610.7303466796875), (67.935722351074219, 1641.17431640625), (75.466163635253906, 1678.9613037109375), (86.00714111328125, 5768.77392578125), (87.62493896484375, 1438.9930419921875), (88.271080017089844, 1636.80126953125), (93.033905029296875, 2979.33154296875), (97.514518737792969, 2061.709228515625), (105.03862762451172, 1915.115966796875), (105.07033538818359, 1649.6387939453125), (111.04482269287109, 2019.8687744140625), (119.86757659912109, 2062.5380859375), (121.02872467041016, 55292.34765625), (121.03887176513672, 2479.335693359375), (122.01964569091797, 2448.091552734375), (129.19900512695312, 1957.067626953125), (131.0487060546875, 2297.19140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WLDPWZQYAVZTTP-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.44450982126E-5,"d":"2.44E-05"},"WLDPWZQYAVZTTP-UHFFFAOYSA-N",134877,"CHEBI:74743","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74743","An imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 1 and 2 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-Methyl-1H-imidazole-2-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N",0,1,0,557678,"http://pubchem.ncbi.nlm.nih.gov/compound/557678","chebi","1-Methyl-1H-imidazole-2-carboxylic acid///20485-43-2///1-methylimidazole-2-carboxylic acid///WLDPWZQYAVZTTP-UHFFFAOYSA-N///1-METHYL-1H-2-IMIDAZOLECARBOXYLIC ACID///PubChem8048///AC1LBGQT///ACMC-209fas///AC1Q3YYC///AC1Q5UGD///MEIMD(2)-OH///KSC205S8R///SCHEMBL114011///Jsp004187///SCHEMBL17510050///CHEBI:74743///CTK1A5988///ACN-P000772///ACT07511///ANW-24098///AR-1C4345///MFCD01863421///N-methyl-imidazole-2-carboxylic acid///SBB085637///ZINC19735770///AKOS000122544///AC-3085///CC20801///CM-1469///CS20745///MCULE-4526628775///PB21787///PS-3341///QC-1215///RP00802///Imidazole-2-carboxylic acid, 1-methyl-///AJ-35438///AK-28560///AM803482///BR-28560///HE178178///KB-12760///SC-02310///SY003797///1H-Imidazole-2-carboxylicacid, 1-methyl-///1-Methyl-1H-imidazole-2-carboxylic acid #///1-METHYL-2-IMIDAZOLECARBOXYLIC ACID///AB0023284///AB1001743///Lithium 1-Methyl-1H-imidazole-2-carboxylat",null,134877,"CHEBI:74743","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74743","An imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 1 and 2 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-Methyl-1H-imidazole-2-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N",0,1,0,557678,"http://pubchem.ncbi.nlm.nih.gov/compound/557678","chebi","1-Methyl-1H-imidazole-2-carboxylic acid///20485-43-2///1-methylimidazole-2-carboxylic acid///WLDPWZQYAVZTTP-UHFFFAOYSA-N///1-METHYL-1H-2-IMIDAZOLECARBOXYLIC ACID///PubChem8048///AC1LBGQT///ACMC-209fas///AC1Q3YYC///AC1Q5UGD///MEIMD(2)-OH///KSC205S8R///SCHEMBL114011///Jsp004187///SCHEMBL17510050///CHEBI:74743///CTK1A5988///ACN-P000772///ACT07511///ANW-24098///AR-1C4345///MFCD01863421///N-methyl-imidazole-2-carboxylic acid///SBB085637///ZINC19735770///AKOS000122544///AC-3085///CC20801///CM-1469///CS20745///MCULE-4526628775///PB21787///PS-3341///QC-1215///RP00802///Imidazole-2-carboxylic acid, 1-methyl-///AJ-35438///AK-28560///AM803482///BR-28560///HE178178///KB-12760///SC-02310///SY003797///1H-Imidazole-2-carboxylicacid, 1-methyl-///1-Methyl-1H-imidazole-2-carboxylic acid #///1-METHYL-2-IMIDAZOLECARBOXYLIC ACID///AB0023284///AB1001743///Lithium 1-Methyl-1H-imidazole-2-carboxylat",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7137635,1388247.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.140361785888672, 1447.323486328125), (65.039337158203125, 9320.2509765625), (65.6375732421875, 1610.7303466796875), (67.935722351074219, 1641.17431640625), (75.466163635253906, 1678.9613037109375), (86.00714111328125, 5768.77392578125), (87.62493896484375, 1438.9930419921875), (88.271080017089844, 1636.80126953125), (93.033905029296875, 2979.33154296875), (97.514518737792969, 2061.709228515625), (105.03862762451172, 1915.115966796875), (105.07033538818359, 1649.6387939453125), (111.04482269287109, 2019.8687744140625), (119.86757659912109, 2062.5380859375), (121.02872467041016, 55292.34765625), (121.03887176513672, 2479.335693359375), (122.01964569091797, 2448.091552734375), (129.19900512695312, 1957.067626953125), (131.0487060546875, 2297.19140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JYKNMRPMJXDBJS-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.44451956547E-4,"JYKNMRPMJXDBJS-UHFFFAOYSA-N",58923,"CHEBI:74745","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74745","An  imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 2 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methyl-1H-imidazole-2-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N",0,1,0,557497,"http://pubchem.ncbi.nlm.nih.gov/compound/557497","chebi","4-Methyl-1H-imidazole-2-carboxylic acid///70631-93-5///5-methyl-1H-imidazole-2-carboxylic acid///AC1LBGEB///AC1Q2OJL///AC1Q5UFO///Ambcb4401881///SCHEMBL148063///CHEBI:74745///CTK5D2680///JYKNMRPMJXDBJS-UHFFFAOYSA-N///ACN-P001152///ANW-60163///AR-1G3282///ZINC19093618///AKOS005174592///AKOS006230707///AKOS025394819///AB53262///RP00809///Imidazole-2-carboxylic acid, 4-methyl-///AJ-72174///AK-29453///AN-37730///HE029058///HE142438///KB-39765///4-Methyl-1H-imidazole-2-carboxylic acid #///AB0042026///AB1008871///DB-074328///TR-039386///FT-0083364///FT-0649955///ST24044861///Y9876///4-METHYL-1H-IMIDAZOLE-2-CARBOXYLICACID///Y-5586///4-METHYL-3H-IMIDAZOLE-2-CARBOXYLIC ACID///I14-13202",null,58923,"CHEBI:74745","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74745","An  imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 2 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methyl-1H-imidazole-2-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N",0,1,0,557497,"http://pubchem.ncbi.nlm.nih.gov/compound/557497","chebi","4-Methyl-1H-imidazole-2-carboxylic acid///70631-93-5///5-methyl-1H-imidazole-2-carboxylic acid///AC1LBGEB///AC1Q2OJL///AC1Q5UFO///Ambcb4401881///SCHEMBL148063///CHEBI:74745///CTK5D2680///JYKNMRPMJXDBJS-UHFFFAOYSA-N///ACN-P001152///ANW-60163///AR-1G3282///ZINC19093618///AKOS005174592///AKOS006230707///AKOS025394819///AB53262///RP00809///Imidazole-2-carboxylic acid, 4-methyl-///AJ-72174///AK-29453///AN-37730///HE029058///HE142438///KB-39765///4-Methyl-1H-imidazole-2-carboxylic acid #///AB0042026///AB1008871///DB-074328///TR-039386///FT-0083364///FT-0649955///ST24044861///Y9876///4-METHYL-1H-IMIDAZOLE-2-CARBOXYLICACID///Y-5586///4-METHYL-3H-IMIDAZOLE-2-CARBOXYLIC ACID///I14-13202",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7137635,1388247.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.140361785888672, 1447.323486328125), (65.039337158203125, 9320.2509765625), (65.6375732421875, 1610.7303466796875), (67.935722351074219, 1641.17431640625), (75.466163635253906, 1678.9613037109375), (86.00714111328125, 5768.77392578125), (87.62493896484375, 1438.9930419921875), (88.271080017089844, 1636.80126953125), (93.033905029296875, 2979.33154296875), (97.514518737792969, 2061.709228515625), (105.03862762451172, 1915.115966796875), (105.07033538818359, 1649.6387939453125), (111.04482269287109, 2019.8687744140625), (119.86757659912109, 2062.5380859375), (121.02872467041016, 55292.34765625), (121.03887176513672, 2479.335693359375), (122.01964569091797, 2448.091552734375), (129.19900512695312, 1957.067626953125), (131.0487060546875, 2297.19140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JREJQAWGQCMSIY-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.44450982126E-5,"d":"2.44E-05"},"JREJQAWGQCMSIY-UHFFFAOYSA-N",56959,"CHEBI:74737","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74737","A member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group substituents at position 5.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-methyl-1H-pyrazole-5-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N",0,1,0,643158,"http://pubchem.ncbi.nlm.nih.gov/compound/643158","chebi","1-methyl-1H-pyrazole-5-carboxylic acid///16034-46-1///1-methylpyrazole-5-carboxylic acid///2-Methyl-2H-pyrazole-3-carboxylic acid///2-methylpyrazole-3-carboxylic acid///1H-pyrazole-5-carboxylic acid, 1-methyl-///CHEBI:74737///5-Carboxy-1-methyl-1H-pyrazole///JREJQAWGQCMSIY-UHFFFAOYSA-N///1-Methyl-1H-pyrazole-5-carboxylicacid///2H-Pyrazole-3-carboxylic acid, 2-methyl-///ZERO/005135///ACMC-209dkx///AC1LD6M5///AC1Q40EK///KSC173G6T///SCHEMBL262323///CHEMBL2287221///CTK0H3369///BB_SC-6188///ALBB-000283///ZINC1049740///ANW-21871///BBL001461///MFCD00464253///SBB000007///STK301313///AKOS000301200///1-methyl-1H-pyrazol-5-carboxylic acid///2-Methyl-2H-pyrazole-3-carboxylicacid///AC-7334///AN-3094///CM-1832///CS17278///LS20083///MCULE-2921786113///PB26026///PS-5369///QC-4532///RP00801///TRA0033802///VP20003///1H-Pyrazole-5-carboxylicacid, 1-methyl-///AJ-24813///AK-33521///BAS 00380246///BC649926///HE029053///HE178301///KB-12797///KB-94556///SC-25328///ST005602///SY005770///1-METHYL-5-PYRAZOLECARBOXYLIC ACID///AB0022585///AB1000572///DB-025018///ST2415401///TC-060575///WT-130153///4CH-012464///AM20080432///FT-0601808///M2494///METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID///W3480///EN300-31077///C-8138///M80042///I04-0391///InChI=1/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9",null,56959,"CHEBI:74737","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74737","A member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group substituents at position 5.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-methyl-1H-pyrazole-5-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N",0,1,0,643158,"http://pubchem.ncbi.nlm.nih.gov/compound/643158","chebi","1-methyl-1H-pyrazole-5-carboxylic acid///16034-46-1///1-methylpyrazole-5-carboxylic acid///2-Methyl-2H-pyrazole-3-carboxylic acid///2-methylpyrazole-3-carboxylic acid///1H-pyrazole-5-carboxylic acid, 1-methyl-///CHEBI:74737///5-Carboxy-1-methyl-1H-pyrazole///JREJQAWGQCMSIY-UHFFFAOYSA-N///1-Methyl-1H-pyrazole-5-carboxylicacid///2H-Pyrazole-3-carboxylic acid, 2-methyl-///ZERO/005135///ACMC-209dkx///AC1LD6M5///AC1Q40EK///KSC173G6T///SCHEMBL262323///CHEMBL2287221///CTK0H3369///BB_SC-6188///ALBB-000283///ZINC1049740///ANW-21871///BBL001461///MFCD00464253///SBB000007///STK301313///AKOS000301200///1-methyl-1H-pyrazol-5-carboxylic acid///2-Methyl-2H-pyrazole-3-carboxylicacid///AC-7334///AN-3094///CM-1832///CS17278///LS20083///MCULE-2921786113///PB26026///PS-5369///QC-4532///RP00801///TRA0033802///VP20003///1H-Pyrazole-5-carboxylicacid, 1-methyl-///AJ-24813///AK-33521///BAS 00380246///BC649926///HE029053///HE178301///KB-12797///KB-94556///SC-25328///ST005602///SY005770///1-METHYL-5-PYRAZOLECARBOXYLIC ACID///AB0022585///AB1000572///DB-025018///ST2415401///TC-060575///WT-130153///4CH-012464///AM20080432///FT-0601808///M2494///METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID///W3480///EN300-31077///C-8138///M80042///I04-0391///InChI=1/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7137635,1388247.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.140361785888672, 1447.323486328125), (65.039337158203125, 9320.2509765625), (65.6375732421875, 1610.7303466796875), (67.935722351074219, 1641.17431640625), (75.466163635253906, 1678.9613037109375), (86.00714111328125, 5768.77392578125), (87.62493896484375, 1438.9930419921875), (88.271080017089844, 1636.80126953125), (93.033905029296875, 2979.33154296875), (97.514518737792969, 2061.709228515625), (105.03862762451172, 1915.115966796875), (105.07033538818359, 1649.6387939453125), (111.04482269287109, 2019.8687744140625), (119.86757659912109, 2062.5380859375), (121.02872467041016, 55292.34765625), (121.03887176513672, 2479.335693359375), (122.01964569091797, 2448.091552734375), (129.19900512695312, 1957.067626953125), (131.0487060546875, 2297.19140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RWQNBRDOKXIBIV-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.44451956547E-4,"RWQNBRDOKXIBIV-UHFFFAOYSA-N",110500,"CHEBI:17821","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17821","A pyrimidine nucleobase that is uracil in which the hydrogen at position 5 is replaced by a methyl group.","C5H6N2O2","HMDB00262","http://www.hmdb.ca/metabolites/HMDB00262",null,"InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N",null,"C00178","http://www.genome.jp/dbget-bin/www_bget?C00178",null,null,"THYMINE",126.042927432,"thymine","InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N",0,1,0,1135,"http://pubchem.ncbi.nlm.nih.gov/compound/1135","chebi///msmls///wikidata///metacyc///hmdb","thymine///5-methyluracil///65-71-4///Thymin///2,4-Dihydroxy-5-methylpyrimidine///2,4(1H,3H)-Pyrimidinedione, 5-methyl-///5-methylpyrimidine-2,4(1H,3H)-dione///5-methyl-2,4(1H,3H)-pyrimidinedione///Thymin (purine base)///5-Methyl Uracil///5-Methylpyrimidine-2,4-dione///5-Methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione///5-methyl-1H-pyrimidine-2,4-dione///CCRIS 5584///CHEBI:17821///5-Methyl-2,4-dihydroxypyrimidine///NSC14705///CHEMBL993///4-Hydroxy-5-methylpyrimidin-2(1H)-one///AI3-25479///RWQNBRDOKXIBIV-UHFFFAOYSA-N///EINECS 200-616-1///NSC 14705///3059-73-2///5-methyl-1,3-dihydropyrimidine-2,4-dione///Thymine-t///5-methyl-uracil///Thymine (VAN)///(3H)Methylthymidine///Methyl-3H thymidine///Thymine (8CI)///PubChem9313///Thymine-2-14C///AC1L1ASZ///5-methy uracil(Thymine)///UNII-QR26YLT7LT///ACMC-1BI1O///QR26YLT7LT///Epitope ID:167476///Thymine (VAN) (8CI)///AC1Q2QH4///SCHEMBL5235///DSSTox_CID_30914///DSSTox_GSID_52342///5-methylpyrimidine-2,4-diol///KSC492E2J///T0376_SIGMA///T0895_SIGMA///T1033_SIGMA///T9019_SIGMA",null,110500,"CHEBI:17821","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17821","A pyrimidine nucleobase that is uracil in which the hydrogen at position 5 is replaced by a methyl group.","C5H6N2O2","HMDB00262","http://www.hmdb.ca/metabolites/HMDB00262",null,"InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N",null,"C00178","http://www.genome.jp/dbget-bin/www_bget?C00178",null,null,"THYMINE",126.042927432,"thymine","InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N",0,1,0,1135,"http://pubchem.ncbi.nlm.nih.gov/compound/1135","chebi///msmls///wikidata///metacyc///hmdb","thymine///5-methyluracil///65-71-4///Thymin///2,4-Dihydroxy-5-methylpyrimidine///2,4(1H,3H)-Pyrimidinedione, 5-methyl-///5-methylpyrimidine-2,4(1H,3H)-dione///5-methyl-2,4(1H,3H)-pyrimidinedione///Thymin (purine base)///5-Methyl Uracil///5-Methylpyrimidine-2,4-dione///5-Methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione///5-methyl-1H-pyrimidine-2,4-dione///CCRIS 5584///CHEBI:17821///5-Methyl-2,4-dihydroxypyrimidine///NSC14705///CHEMBL993///4-Hydroxy-5-methylpyrimidin-2(1H)-one///AI3-25479///RWQNBRDOKXIBIV-UHFFFAOYSA-N///EINECS 200-616-1///NSC 14705///3059-73-2///5-methyl-1,3-dihydropyrimidine-2,4-dione///Thymine-t///5-methyl-uracil///Thymine (VAN)///(3H)Methylthymidine///Methyl-3H thymidine///Thymine (8CI)///PubChem9313///Thymine-2-14C///AC1L1ASZ///5-methy uracil(Thymine)///UNII-QR26YLT7LT///ACMC-1BI1O///QR26YLT7LT///Epitope ID:167476///Thymine (VAN) (8CI)///AC1Q2QH4///SCHEMBL5235///DSSTox_CID_30914///DSSTox_GSID_52342///5-methylpyrimidine-2,4-diol///KSC492E2J///T0376_SIGMA///T0895_SIGMA///T1033_SIGMA///T9019_SIGMA",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7137635,1388247.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.140361785888672, 1447.323486328125), (65.039337158203125, 9320.2509765625), (65.6375732421875, 1610.7303466796875), (67.935722351074219, 1641.17431640625), (75.466163635253906, 1678.9613037109375), (86.00714111328125, 5768.77392578125), (87.62493896484375, 1438.9930419921875), (88.271080017089844, 1636.80126953125), (93.033905029296875, 2979.33154296875), (97.514518737792969, 2061.709228515625), (105.03862762451172, 1915.115966796875), (105.07033538818359, 1649.6387939453125), (111.04482269287109, 2019.8687744140625), (119.86757659912109, 2062.5380859375), (121.02872467041016, 55292.34765625), (121.03887176513672, 2479.335693359375), (122.01964569091797, 2448.091552734375), (129.19900512695312, 1957.067626953125), (131.0487060546875, 2297.19140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FNHVVMJBCILJGA-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000252507995875,"FNHVVMJBCILJGA-UHFFFAOYSA-N",29911,"CHEBI:74740","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74740","A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 4 and 3 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-METHYLPYRAZOLE-3-CARBOXYLIC ACID","InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N",0,1,0,5324580,"http://pubchem.ncbi.nlm.nih.gov/compound/5324580","chebi","4-METHYLPYRAZOLE-3-CARBOXYLIC ACID///82231-51-4///4-methyl-1H-pyrazole-3-carboxylic acid///4-methyl-2H-pyrazole-3-carboxylic Acid///4-methyl-1H-pyrazole-5-carboxylic acid///1H-Pyrazole-3-carboxylic acid, 4-methyl-///PubChem19201///ACMC-209pnu///AC1NT5BU///SCHEMBL950861///CHEBI:74740///CTK2I6718///FNHVVMJBCILJGA-UHFFFAOYSA-N///6212AJ///ANW-37528///KM2110///ZINC26898508///AKOS006375426///AKOS022667856///TRA0032746///4-METHYLPYRAZOLE-5-CARBOXYLICACID///AJ-83193///AK-83318///HE029057///HE142574///SC-52505///SY008321///4-METHYLPYRAZOLE-5-CARBOXYLIC ACID///AB1001096///DB-075825///KB-242846///TC-126273///InChI=1/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9",null,29911,"CHEBI:74740","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74740","A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 4 and 3 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-METHYLPYRAZOLE-3-CARBOXYLIC ACID","InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N",0,1,0,5324580,"http://pubchem.ncbi.nlm.nih.gov/compound/5324580","chebi","4-METHYLPYRAZOLE-3-CARBOXYLIC ACID///82231-51-4///4-methyl-1H-pyrazole-3-carboxylic acid///4-methyl-2H-pyrazole-3-carboxylic Acid///4-methyl-1H-pyrazole-5-carboxylic acid///1H-Pyrazole-3-carboxylic acid, 4-methyl-///PubChem19201///ACMC-209pnu///AC1NT5BU///SCHEMBL950861///CHEBI:74740///CTK2I6718///FNHVVMJBCILJGA-UHFFFAOYSA-N///6212AJ///ANW-37528///KM2110///ZINC26898508///AKOS006375426///AKOS022667856///TRA0032746///4-METHYLPYRAZOLE-5-CARBOXYLICACID///AJ-83193///AK-83318///HE029057///HE142574///SC-52505///SY008321///4-METHYLPYRAZOLE-5-CARBOXYLIC ACID///AB1001096///DB-075825///KB-242846///TC-126273///InChI=1/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7137635,1388247.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.140361785888672, 1447.323486328125), (65.039337158203125, 9320.2509765625), (65.6375732421875, 1610.7303466796875), (67.935722351074219, 1641.17431640625), (75.466163635253906, 1678.9613037109375), (86.00714111328125, 5768.77392578125), (87.62493896484375, 1438.9930419921875), (88.271080017089844, 1636.80126953125), (93.033905029296875, 2979.33154296875), (97.514518737792969, 2061.709228515625), (105.03862762451172, 1915.115966796875), (105.07033538818359, 1649.6387939453125), (111.04482269287109, 2019.8687744140625), (119.86757659912109, 2062.5380859375), (121.02872467041016, 55292.34765625), (121.03887176513672, 2479.335693359375), (122.01964569091797, 2448.091552734375), (129.19900512695312, 1957.067626953125), (131.0487060546875, 2297.19140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HLYYXPDTFLUERX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.0560393277e-06,"d":"8.06E-06"},"HLYYXPDTFLUERX-UHFFFAOYSA-N",42694,"CHEBI:74742","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74742","A member of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 3 and 4 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"3-Methyl-1H-pyrazole-4-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N",0,1,0,557600,"http://pubchem.ncbi.nlm.nih.gov/compound/557600","chebi","3-Methyl-1H-pyrazole-4-carboxylic acid///40704-11-8///5-methyl-1H-pyrazole-4-carboxylic acid///3-Methylpyrazole-4-carboxylic acid///1035225-22-9///HLYYXPDTFLUERX-UHFFFAOYSA-N///3-methyl-pyrazole-4-carboxylic acid///3-methyl-2H-pyrazole-4-carboxylic acid///ZERO/005275///AC1LBGKW///AC1Q2ETV///AC1Q2Q5C///AC1Q5UC6///KSC235M6H///SCHEMBL263529///644919_ALDRICH///CHEBI:74742///CTK1D5663///CTK8B7521///BB_SC-6431///BB_SC-7363///5-Methylpyrazole-4-carboxylic acid///ALBB-005391///ZINC8700060///ANW-48874///ANW-57560///AR-1F4574///BBL011874///MFCD00608153///SBB013290///STK500937///AKOS000111464///AKOS000263856///AKOS025394089///AB06539///CS18295///MCULE-3024852965///RP19616///RP19679///1H-Pyrazole-4-carboxylicacid, 3-methyl-///AJ-58330///AJ-70859///AK-39586///AK-76108///BAS 10143383///BR-39586///HE021541///HE147644///KB-32683///KB-99214///SC-53982///SY013801///TS-01652///1H-Pyrazole-4-carboxylic acid, 3-methyl-///3-Methyl-1H-pyrazole-4-carboxylic acid #///AB0024785///ST2417785///ST4113240///TC-146305///TL8002957///TR-032273///4CH-012985///BB 0216334///BB 0237696///FT-0677171///W6126///3-METHYL-1H-PYRAZOLE-4-CARBOXYLICACID///EN300-27672///L-3600///S-4450///A825247///A1-00168///I04-4607///T6980951///F3379-1064",null,42694,"CHEBI:74742","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74742","A member of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 3 and 4 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"3-Methyl-1H-pyrazole-4-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N",0,1,0,557600,"http://pubchem.ncbi.nlm.nih.gov/compound/557600","chebi","3-Methyl-1H-pyrazole-4-carboxylic acid///40704-11-8///5-methyl-1H-pyrazole-4-carboxylic acid///3-Methylpyrazole-4-carboxylic acid///1035225-22-9///HLYYXPDTFLUERX-UHFFFAOYSA-N///3-methyl-pyrazole-4-carboxylic acid///3-methyl-2H-pyrazole-4-carboxylic acid///ZERO/005275///AC1LBGKW///AC1Q2ETV///AC1Q2Q5C///AC1Q5UC6///KSC235M6H///SCHEMBL263529///644919_ALDRICH///CHEBI:74742///CTK1D5663///CTK8B7521///BB_SC-6431///BB_SC-7363///5-Methylpyrazole-4-carboxylic acid///ALBB-005391///ZINC8700060///ANW-48874///ANW-57560///AR-1F4574///BBL011874///MFCD00608153///SBB013290///STK500937///AKOS000111464///AKOS000263856///AKOS025394089///AB06539///CS18295///MCULE-3024852965///RP19616///RP19679///1H-Pyrazole-4-carboxylicacid, 3-methyl-///AJ-58330///AJ-70859///AK-39586///AK-76108///BAS 10143383///BR-39586///HE021541///HE147644///KB-32683///KB-99214///SC-53982///SY013801///TS-01652///1H-Pyrazole-4-carboxylic acid, 3-methyl-///3-Methyl-1H-pyrazole-4-carboxylic acid #///AB0024785///ST2417785///ST4113240///TC-146305///TL8002957///TR-032273///4CH-012985///BB 0216334///BB 0237696///FT-0677171///W6126///3-METHYL-1H-PYRAZOLE-4-CARBOXYLICACID///EN300-27672///L-3600///S-4450///A825247///A1-00168///I04-4607///T6980951///F3379-1064",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7137635,1388247.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.140361785888672, 1447.323486328125), (65.039337158203125, 9320.2509765625), (65.6375732421875, 1610.7303466796875), (67.935722351074219, 1641.17431640625), (75.466163635253906, 1678.9613037109375), (86.00714111328125, 5768.77392578125), (87.62493896484375, 1438.9930419921875), (88.271080017089844, 1636.80126953125), (93.033905029296875, 2979.33154296875), (97.514518737792969, 2061.709228515625), (105.03862762451172, 1915.115966796875), (105.07033538818359, 1649.6387939453125), (111.04482269287109, 2019.8687744140625), (119.86757659912109, 2062.5380859375), (121.02872467041016, 55292.34765625), (121.03887176513672, 2479.335693359375), (122.01964569091797, 2448.091552734375), (129.19900512695312, 1957.067626953125), (131.0487060546875, 2297.19140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XBCXJKGHPABGSD-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.44450982126E-5,"d":"2.44E-05"},"XBCXJKGHPABGSD-UHFFFAOYSA-N",139170,"CHEBI:69445","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69445","A pyrimidone that is uracil with a methyl group substituent at position 1.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-METHYLURACIL","InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N",0,1,0,12009,"http://pubchem.ncbi.nlm.nih.gov/compound/12009","chebi","1-METHYLURACIL///615-77-0///1-Methyl-2,4(1H,3H)-pyrimidinedione///1-methylpyrimidine-2,4(1H,3H)-dione///1-methylpyrimidine-2,4-dione///Uracil, 1-methyl-///2,4(1H,3H)-Pyrimidinedione, 1-methyl-///XBCXJKGHPABGSD-UHFFFAOYSA-N///NSC44432///NSC 44432///27942-00-3///ST51038140///AC1L1YN3///AC1Q3YW3///SCHEMBL35355///Uracil, 1-methyl- (8CI)///293768_ALDRICH///SCHEMBL12677264///CHEBI:69445///CTK4G0503///HMS1741M02///ZINC409298///1-methyl-1h-pyrimidine-2,4-dione///2,3H)-Pyrimidinedione, 1-methyl-///GEO-01979///NSC-44432///ZINC00409298///2,4(1H,3H)-Pyrimidinedione,methyl-///AKOS001204335///MCULE-4954410074///VP50016///AK307490///AN-46578///HC210055///HE000443///HE177918///HE177919///SC-69827///ZB013928///1-Methyl-2,4(1H,3H)-pyrimidinedione #///1-methyl-1,3-dihydropyrimidine-2,4-dione///AB0113765///DB-053936///KB-160013///FT-0608099///EN300-23560///W-6320///2,4(1H,3H)-Pyrimidinedione, 1-methyl- (9CI)///A833314///I03-1542",null,139170,"CHEBI:69445","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69445","A pyrimidone that is uracil with a methyl group substituent at position 1.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-METHYLURACIL","InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N",0,1,0,12009,"http://pubchem.ncbi.nlm.nih.gov/compound/12009","chebi","1-METHYLURACIL///615-77-0///1-Methyl-2,4(1H,3H)-pyrimidinedione///1-methylpyrimidine-2,4(1H,3H)-dione///1-methylpyrimidine-2,4-dione///Uracil, 1-methyl-///2,4(1H,3H)-Pyrimidinedione, 1-methyl-///XBCXJKGHPABGSD-UHFFFAOYSA-N///NSC44432///NSC 44432///27942-00-3///ST51038140///AC1L1YN3///AC1Q3YW3///SCHEMBL35355///Uracil, 1-methyl- (8CI)///293768_ALDRICH///SCHEMBL12677264///CHEBI:69445///CTK4G0503///HMS1741M02///ZINC409298///1-methyl-1h-pyrimidine-2,4-dione///2,3H)-Pyrimidinedione, 1-methyl-///GEO-01979///NSC-44432///ZINC00409298///2,4(1H,3H)-Pyrimidinedione,methyl-///AKOS001204335///MCULE-4954410074///VP50016///AK307490///AN-46578///HC210055///HE000443///HE177918///HE177919///SC-69827///ZB013928///1-Methyl-2,4(1H,3H)-pyrimidinedione #///1-methyl-1,3-dihydropyrimidine-2,4-dione///AB0113765///DB-053936///KB-160013///FT-0608099///EN300-23560///W-6320///2,4(1H,3H)-Pyrimidinedione, 1-methyl- (9CI)///A833314///I03-1542",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7137635,1388247.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.140361785888672, 1447.323486328125), (65.039337158203125, 9320.2509765625), (65.6375732421875, 1610.7303466796875), (67.935722351074219, 1641.17431640625), (75.466163635253906, 1678.9613037109375), (86.00714111328125, 5768.77392578125), (87.62493896484375, 1438.9930419921875), (88.271080017089844, 1636.80126953125), (93.033905029296875, 2979.33154296875), (97.514518737792969, 2061.709228515625), (105.03862762451172, 1915.115966796875), (105.07033538818359, 1649.6387939453125), (111.04482269287109, 2019.8687744140625), (119.86757659912109, 2062.5380859375), (121.02872467041016, 55292.34765625), (121.03887176513672, 2479.335693359375), (122.01964569091797, 2448.091552734375), (129.19900512695312, 1957.067626953125), (131.0487060546875, 2297.19140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QAVYOWFNXMHVEL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000252507995875,"QAVYOWFNXMHVEL-UHFFFAOYSA-N",242,{"$nulls":3},"C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methylpyridazine-3,6-diol","InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N",0,1,0,79826,"http://pubchem.ncbi.nlm.nih.gov/compound/79826","MetAtlas","4-Methylpyridazine-3,6-diol///3,6-Dihydroxy-4-methylpyridazine///5754-18-7///4-Methyl-3,6-pyridazinediol///1,2-Dihydro-4-methyl-3,6-pyridazinedione///4-methyl-1,2-dihydropyridazine-3,6-dione///QAVYOWFNXMHVEL-UHFFFAOYSA-N///STK359432///4-Methyl-1,2-dihydro-pyridazine-3,6-dione///3,6-Pyridazinedione, 1,2-dihydro-4-methyl-///AC-907/30003041///3, 1,2-dihydro-4-methyl-///2-Butenedioic acid, cyclic hydrazide, (Z)-///NSC58527///ACMC-1AQJA///4-Methylmaleic hydrazide///AC1Q6CEH///Methylmaleic Acid Hydrazide///KSC495K0D///SCHEMBL344367///668141_ALDRICH///AC1L2Y86///SCHEMBL10722226///4-Methyl-3,6-pyridazinediol #///CTK3J5501///CTK8E1622///EBD27509///NSC48830///ZINC8616895///EINECS 227-276-7///ANW-45101///AR-1G3815///GEO-01105///NSC-48830///NSC-58527///RW2867///SBB079260///AKOS003397543///AKOS005258366///Pyridazine, 3,6-dihydroxy-4-methyl-///CD-1614///MCULE-6634066970///NE10852///PB15638///QC-2523///4-METHYL-3,6-DIHYDROXYPYRIDAZINE///AJ-57772///AK-59829///HE019858///HE130649///KB-28925///KB-98257///SY020308///AB0009648///AB1011571///AI3-62484///DB-028315///KB-242847///ST2405901///TC-072599///TL8007090///4CH-018250///FT-0688098///M2182///C-8000///W-200440///I14-10641///2-Butenedioic acid, 2-methyl-, cyclic hydrazide, (Z)-",null,242,{"$nulls":3},"C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methylpyridazine-3,6-diol","InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N",0,1,0,79826,"http://pubchem.ncbi.nlm.nih.gov/compound/79826","MetAtlas","4-Methylpyridazine-3,6-diol///3,6-Dihydroxy-4-methylpyridazine///5754-18-7///4-Methyl-3,6-pyridazinediol///1,2-Dihydro-4-methyl-3,6-pyridazinedione///4-methyl-1,2-dihydropyridazine-3,6-dione///QAVYOWFNXMHVEL-UHFFFAOYSA-N///STK359432///4-Methyl-1,2-dihydro-pyridazine-3,6-dione///3,6-Pyridazinedione, 1,2-dihydro-4-methyl-///AC-907/30003041///3, 1,2-dihydro-4-methyl-///2-Butenedioic acid, cyclic hydrazide, (Z)-///NSC58527///ACMC-1AQJA///4-Methylmaleic hydrazide///AC1Q6CEH///Methylmaleic Acid Hydrazide///KSC495K0D///SCHEMBL344367///668141_ALDRICH///AC1L2Y86///SCHEMBL10722226///4-Methyl-3,6-pyridazinediol #///CTK3J5501///CTK8E1622///EBD27509///NSC48830///ZINC8616895///EINECS 227-276-7///ANW-45101///AR-1G3815///GEO-01105///NSC-48830///NSC-58527///RW2867///SBB079260///AKOS003397543///AKOS005258366///Pyridazine, 3,6-dihydroxy-4-methyl-///CD-1614///MCULE-6634066970///NE10852///PB15638///QC-2523///4-METHYL-3,6-DIHYDROXYPYRIDAZINE///AJ-57772///AK-59829///HE019858///HE130649///KB-28925///KB-98257///SY020308///AB0009648///AB1011571///AI3-62484///DB-028315///KB-242847///ST2405901///TC-072599///TL8007090///4CH-018250///FT-0688098///M2182///C-8000///W-200440///I14-10641///2-Butenedioic acid, 2-methyl-, cyclic hydrazide, (Z)-",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7137635,1388247.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.140361785888672, 1447.323486328125), (65.039337158203125, 9320.2509765625), (65.6375732421875, 1610.7303466796875), (67.935722351074219, 1641.17431640625), (75.466163635253906, 1678.9613037109375), (86.00714111328125, 5768.77392578125), (87.62493896484375, 1438.9930419921875), (88.271080017089844, 1636.80126953125), (93.033905029296875, 2979.33154296875), (97.514518737792969, 2061.709228515625), (105.03862762451172, 1915.115966796875), (105.07033538818359, 1649.6387939453125), (111.04482269287109, 2019.8687744140625), (119.86757659912109, 2062.5380859375), (121.02872467041016, 55292.34765625), (121.03887176513672, 2479.335693359375), (122.01964569091797, 2448.091552734375), (129.19900512695312, 1957.067626953125), (131.0487060546875, 2297.19140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VPLZGVOSFFCKFC-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.44450982126E-5,"d":"2.44E-05"},"VPLZGVOSFFCKFC-UHFFFAOYSA-N",129732,"CHEBI:74732","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74732","A pyrimidone that is uracil with a methyl group at position 3.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"3-Methyluracil","InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N",0,1,0,79066,"http://pubchem.ncbi.nlm.nih.gov/compound/79066","chebi///wikidata","3-Methyluracil///3-methylpyrimidine-2,4(1H,3H)-dione///608-34-4///Uracil, methyl-///3-methyl-1H-pyrimidine-2,4-dione///3-MeU///Methyl-2,4(1H,3H)-pyrimidinedione///2,4(1H,3H)-Pyrimidinedione, methyl-///3-methyl-2,4(1H,3H)-pyrimidinedione///2,4(1H,3H)-Pyrimidinedione, 3-methyl-///2(1H)-Pyrimidinone, 6-hydroxy-1-methyl-///AC-907/25014072///3-methyl-1,3-dihydropyrimidine-2,4-dione///3-methyl uracil///[3H]-Methyluracil///AC1L2WKY///AC1Q6CT9///SCHEMBL40761///M6631_SIGMA///SCHEMBL13242249///CHEBI:74732///CTK1I0040///CTK5B2314///2,4-Dihydroxy-3-methylpyrimidine///VPLZGVOSFFCKFC-UHFFFAOYSA-N///NSC45626///ZINC8765763///2,3H)-Pyrimidinedione, 3-methyl-///AR-1F4581///MFCD00038014///NSC 45626///NSC-45626///SBB004255///ZINC08765763///AKOS002304012///AKOS003348643///MCULE-5392412214///2,4(1H,3H)-Pyrimidinedione,3-methyl-///AJ-59255///AK154827///HE029055///HE196640///HE211126///KB-32654///LS-158699///FT-0692244///ST45025089///2,4(1H,3H)-Pyrimidinedione, 3-methyl- (9CI)///W-203272///InChI=1/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9",null,129732,"CHEBI:74732","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74732","A pyrimidone that is uracil with a methyl group at position 3.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"3-Methyluracil","InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N",0,1,0,79066,"http://pubchem.ncbi.nlm.nih.gov/compound/79066","chebi///wikidata","3-Methyluracil///3-methylpyrimidine-2,4(1H,3H)-dione///608-34-4///Uracil, methyl-///3-methyl-1H-pyrimidine-2,4-dione///3-MeU///Methyl-2,4(1H,3H)-pyrimidinedione///2,4(1H,3H)-Pyrimidinedione, methyl-///3-methyl-2,4(1H,3H)-pyrimidinedione///2,4(1H,3H)-Pyrimidinedione, 3-methyl-///2(1H)-Pyrimidinone, 6-hydroxy-1-methyl-///AC-907/25014072///3-methyl-1,3-dihydropyrimidine-2,4-dione///3-methyl uracil///[3H]-Methyluracil///AC1L2WKY///AC1Q6CT9///SCHEMBL40761///M6631_SIGMA///SCHEMBL13242249///CHEBI:74732///CTK1I0040///CTK5B2314///2,4-Dihydroxy-3-methylpyrimidine///VPLZGVOSFFCKFC-UHFFFAOYSA-N///NSC45626///ZINC8765763///2,3H)-Pyrimidinedione, 3-methyl-///AR-1F4581///MFCD00038014///NSC 45626///NSC-45626///SBB004255///ZINC08765763///AKOS002304012///AKOS003348643///MCULE-5392412214///2,4(1H,3H)-Pyrimidinedione,3-methyl-///AJ-59255///AK154827///HE029055///HE196640///HE211126///KB-32654///LS-158699///FT-0692244///ST45025089///2,4(1H,3H)-Pyrimidinedione, 3-methyl- (9CI)///W-203272///InChI=1/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7137635,1388247.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.140361785888672, 1447.323486328125), (65.039337158203125, 9320.2509765625), (65.6375732421875, 1610.7303466796875), (67.935722351074219, 1641.17431640625), (75.466163635253906, 1678.9613037109375), (86.00714111328125, 5768.77392578125), (87.62493896484375, 1438.9930419921875), (88.271080017089844, 1636.80126953125), (93.033905029296875, 2979.33154296875), (97.514518737792969, 2061.709228515625), (105.03862762451172, 1915.115966796875), (105.07033538818359, 1649.6387939453125), (111.04482269287109, 2019.8687744140625), (119.86757659912109, 2062.5380859375), (121.02872467041016, 55292.34765625), (121.03887176513672, 2479.335693359375), (122.01964569091797, 2448.091552734375), (129.19900512695312, 1957.067626953125), (131.0487060546875, 2297.19140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WSMQKESQZFQMFW-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000252507995875,"WSMQKESQZFQMFW-UHFFFAOYSA-N",136805,"CHEBI:74739","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74739","A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 5 and 3 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"5-Methyl-1H-pyrazole-3-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N",0,1,0,9822,"http://pubchem.ncbi.nlm.nih.gov/compound/9822","chebi","5-Methyl-1H-pyrazole-3-carboxylic acid///402-61-9///3-methyl-1H-pyrazole-5-carboxylic acid///696-22-0///5-METHYLPYRAZOLE-3-CARBOXYLIC ACID///3-Methylpyrazole-5-carboxylic acid///5-Methyl-2H-pyrazole-3-carboxylic acid///5-methylpyrazole-3-carboxylicacid///Pyrazole-3-carboxylic acid, 5-methyl-///1H-Pyrazole-3-carboxylicacid, 5-methyl-///CHEMBL391574///CHEBI:74739///WSMQKESQZFQMFW-UHFFFAOYSA-N///5-Methyl-2H-pyrazole-3-carboxylicacid///BRN 0002906///3-METHYL-1H-PYRAZOLE-5-CARBOXYLICACID///U 19425///F2120-0002///644927_ALDRICH///InChI=1/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9///PubChem7842///AC1L1TWG///AC1Q5UGY///5-methyl-3-carboxyl-pyrazole///KSC236G1N///SCHEMBL220072///AC1Q2H92///ARONIS001555///UNII-U71778T48T///CTK1D6316///CTK8D4155///3-Carboxy-5-methyl-1H-pyrazole///NSC1408///BB_SC-1241///3-Methyl-5-Pyrazolecarboxylic Acid///ACN-P001119///ACT03800///ALBB-006653///NSC-1408///ZINC3982495///ANW-50811///AR-1G0261///BBL008120///BDBM50211362///CL3431///HTS000463///MFCD00090754///MFCD00462235///SBB019482///STK012600",null,136805,"CHEBI:74739","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74739","A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 5 and 3 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"5-Methyl-1H-pyrazole-3-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N",0,1,0,9822,"http://pubchem.ncbi.nlm.nih.gov/compound/9822","chebi","5-Methyl-1H-pyrazole-3-carboxylic acid///402-61-9///3-methyl-1H-pyrazole-5-carboxylic acid///696-22-0///5-METHYLPYRAZOLE-3-CARBOXYLIC ACID///3-Methylpyrazole-5-carboxylic acid///5-Methyl-2H-pyrazole-3-carboxylic acid///5-methylpyrazole-3-carboxylicacid///Pyrazole-3-carboxylic acid, 5-methyl-///1H-Pyrazole-3-carboxylicacid, 5-methyl-///CHEMBL391574///CHEBI:74739///WSMQKESQZFQMFW-UHFFFAOYSA-N///5-Methyl-2H-pyrazole-3-carboxylicacid///BRN 0002906///3-METHYL-1H-PYRAZOLE-5-CARBOXYLICACID///U 19425///F2120-0002///644927_ALDRICH///InChI=1/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9///PubChem7842///AC1L1TWG///AC1Q5UGY///5-methyl-3-carboxyl-pyrazole///KSC236G1N///SCHEMBL220072///AC1Q2H92///ARONIS001555///UNII-U71778T48T///CTK1D6316///CTK8D4155///3-Carboxy-5-methyl-1H-pyrazole///NSC1408///BB_SC-1241///3-Methyl-5-Pyrazolecarboxylic Acid///ACN-P001119///ACT03800///ALBB-006653///NSC-1408///ZINC3982495///ANW-50811///AR-1G0261///BBL008120///BDBM50211362///CL3431///HTS000463///MFCD00090754///MFCD00462235///SBB019482///STK012600",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7137635,1388247.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.140361785888672, 1447.323486328125), (65.039337158203125, 9320.2509765625), (65.6375732421875, 1610.7303466796875), (67.935722351074219, 1641.17431640625), (75.466163635253906, 1678.9613037109375), (86.00714111328125, 5768.77392578125), (87.62493896484375, 1438.9930419921875), (88.271080017089844, 1636.80126953125), (93.033905029296875, 2979.33154296875), (97.514518737792969, 2061.709228515625), (105.03862762451172, 1915.115966796875), (105.07033538818359, 1649.6387939453125), (111.04482269287109, 2019.8687744140625), (119.86757659912109, 2062.5380859375), (121.02872467041016, 55292.34765625), (121.03887176513672, 2479.335693359375), (122.01964569091797, 2448.091552734375), (129.19900512695312, 1957.067626953125), (131.0487060546875, 2297.19140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YBFIKNNFQIBIQZ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.44450982126E-5,"d":"2.44E-05"},"YBFIKNNFQIBIQZ-UHFFFAOYSA-N",145739,"CHEBI:74738","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74738","A member of the class of pyrazoles that is  N-methylpyrazole substituted by a carboxy group at position 3.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-Methyl-1H-pyrazole-3-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N",0,1,0,573176,"http://pubchem.ncbi.nlm.nih.gov/compound/573176","chebi","1-Methyl-1H-pyrazole-3-carboxylic acid///25016-20-0///1-methylpyrazole-3-carboxylic acid///1H-Pyrazole-3-carboxylic acid, 1-methyl-///3-Carboxy-1-methyl-1H-pyrazole///YBFIKNNFQIBIQZ-UHFFFAOYSA-N///n-methylpyrazole-3-carboxylic acid///BAS 10157042///ZERO/005517///zlchem 1152///AC1LCAYY///ACMC-209ggi///AC1Q3YVX///AC1Q5UGS///SCHEMBL263713///CHEBI:74738///CTK1A1356///ZLD0621///BB_SC-6189///ACN-P000886///ACT07621///ALBB-004719///ZINC1088696///ANW-25600///AR-1K7799///BBL013088///MFCD00464254///SBB000008///STK315907///AKOS000304127///CM-1601///CS18190///MCULE-3162926527///PB29090///PS-4011///Pyrazole-3-carboxylic acid, 1-methyl-///RP00803///TRA0078542///1H-Pyrazole-3-carboxylicacid, 1-methyl-///AJ-25015///AK-79303///HE025343///HE178285///KB-12790///SC-48405///ST044226///SY005921///1-Methyl-1h-4-pyrazole-3-carboxylic acid///1-Methyl-1H-pyrazole-3-carboxylic acid #///AB0003905",null,145739,"CHEBI:74738","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74738","A member of the class of pyrazoles that is  N-methylpyrazole substituted by a carboxy group at position 3.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-Methyl-1H-pyrazole-3-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N",0,1,0,573176,"http://pubchem.ncbi.nlm.nih.gov/compound/573176","chebi","1-Methyl-1H-pyrazole-3-carboxylic acid///25016-20-0///1-methylpyrazole-3-carboxylic acid///1H-Pyrazole-3-carboxylic acid, 1-methyl-///3-Carboxy-1-methyl-1H-pyrazole///YBFIKNNFQIBIQZ-UHFFFAOYSA-N///n-methylpyrazole-3-carboxylic acid///BAS 10157042///ZERO/005517///zlchem 1152///AC1LCAYY///ACMC-209ggi///AC1Q3YVX///AC1Q5UGS///SCHEMBL263713///CHEBI:74738///CTK1A1356///ZLD0621///BB_SC-6189///ACN-P000886///ACT07621///ALBB-004719///ZINC1088696///ANW-25600///AR-1K7799///BBL013088///MFCD00464254///SBB000008///STK315907///AKOS000304127///CM-1601///CS18190///MCULE-3162926527///PB29090///PS-4011///Pyrazole-3-carboxylic acid, 1-methyl-///RP00803///TRA0078542///1H-Pyrazole-3-carboxylicacid, 1-methyl-///AJ-25015///AK-79303///HE025343///HE178285///KB-12790///SC-48405///ST044226///SY005921///1-Methyl-1h-4-pyrazole-3-carboxylic acid///1-Methyl-1H-pyrazole-3-carboxylic acid #///AB0003905",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6994384,1674864.125,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.68695068359375, 1509.4388427734375), (55.018749237060547, 3845.90771484375), (56.965621948242188, 1477.509521484375), (65.039543151855469, 53159.88671875), (72.021415710449219, 1403.3602294921875), (75.409957885742188, 1817.4683837890625), (77.52294921875, 1494.1561279296875), (82.913299560546875, 1439.13525390625), (86.007186889648438, 2882.2138671875), (91.054924011230469, 2105.987548828125), (91.764228820800781, 1521.0726318359375), (93.034385681152344, 13894.3291015625), (98.036872863769531, 8346.62890625), (108.93532562255859, 1742.626708984375), (108.96350860595703, 1832.13427734375), (111.04458618164062, 8726.2255859375), (121.0289306640625, 82742.5703125), (121.03944396972656, 8284.1328125), (122.03250122070312, 2822.21044921875), (133.76126098632812, 1617.9271240234375), (136.52366638183594, 1918.0830078125), (140.39028930664062, 1724.01416015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MMIJDRVRZBDRJA-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":6.58093151286e-07,"d":"6.58E-07"},"MMIJDRVRZBDRJA-UHFFFAOYSA-N",75372,{"$nulls":3},"C3H5N2O3P",{"$nulls":3},"InChI=1S/C3H5N2O3P/c6-3-4-1-2-9(7,8)5-3/h1-2H,(H3,4,5,6,7,8)","MMIJDRVRZBDRJA-UHFFFAOYSA-N",{"$nulls":5},"CPD0-2458",148.00377865,"phosphonocytosine","InChI=1S/C3H5N2O3P/c6-3-4-1-2-9(7,8)5-3/h1-2H,(H3,4,5,6,7,8)","MMIJDRVRZBDRJA-UHFFFAOYSA-N","InChI=1S/C3H5N2O3P/c6-3-4-1-2-9(7,8)5-3/h1-2H,(H3,4,5,6,7,8)","MMIJDRVRZBDRJA-UHFFFAOYSA-N",0,1,0,52940100,"http://pubchem.ncbi.nlm.nih.gov/compound/52940100","metacyc","phosphonocytosine",null,75372,{"$nulls":3},"C3H5N2O3P",{"$nulls":3},"InChI=1S/C3H5N2O3P/c6-3-4-1-2-9(7,8)5-3/h1-2H,(H3,4,5,6,7,8)","MMIJDRVRZBDRJA-UHFFFAOYSA-N",{"$nulls":5},"CPD0-2458",148.00377865,"phosphonocytosine","InChI=1S/C3H5N2O3P/c6-3-4-1-2-9(7,8)5-3/h1-2H,(H3,4,5,6,7,8)","MMIJDRVRZBDRJA-UHFFFAOYSA-N","InChI=1S/C3H5N2O3P/c6-3-4-1-2-9(7,8)5-3/h1-2H,(H3,4,5,6,7,8)","MMIJDRVRZBDRJA-UHFFFAOYSA-N",0,1,0,52940100,"http://pubchem.ncbi.nlm.nih.gov/compound/52940100","metacyc","phosphonocytosine",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6994384,1674864.125,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.68695068359375, 1509.4388427734375), (55.018749237060547, 3845.90771484375), (56.965621948242188, 1477.509521484375), (65.039543151855469, 53159.88671875), (72.021415710449219, 1403.3602294921875), (75.409957885742188, 1817.4683837890625), (77.52294921875, 1494.1561279296875), (82.913299560546875, 1439.13525390625), (86.007186889648438, 2882.2138671875), (91.054924011230469, 2105.987548828125), (91.764228820800781, 1521.0726318359375), (93.034385681152344, 13894.3291015625), (98.036872863769531, 8346.62890625), (108.93532562255859, 1742.626708984375), (108.96350860595703, 1832.13427734375), (111.04458618164062, 8726.2255859375), (121.0289306640625, 82742.5703125), (121.03944396972656, 8284.1328125), (122.03250122070312, 2822.21044921875), (133.76126098632812, 1617.9271240234375), (136.52366638183594, 1918.0830078125), (140.39028930664062, 1724.01416015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_LGRFSURHDFAFJT-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0108788519487,"LGRFSURHDFAFJT-UHFFFAOYSA-N",67476,"CHEBI:36605","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36605","The cyclic dicarboxylic anhydride that is the anhydride of phthalic acid.","C8H4O3",{"$nulls":3},"InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",{"$nulls":6},148.016043988,"PHTHALIC ANHYDRIDE","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",0,1,0,6811,"http://pubchem.ncbi.nlm.nih.gov/compound/6811","chebi///wikidata","PHTHALIC ANHYDRIDE///Isobenzofuran-1,3-dione///1,3-Isobenzofurandione///85-44-9///1,3-Dioxophthalan///1,3-Phthalandione///2-Benzofuran-1,3-dione///Phthalsaeureanhydrid///Phthalic acid anhydride///o-Phthalic acid anhydride///Phthalandione///Retarder esen///Retarder AK///Retarder PD///Vulkalent B/C///ESEN///1,2-Benzenedicarboxylic acid anhydride///Anidride ftalica///Ftaalzuuranhydride///Ftalowy bezwodnik///Anhydride phtalique///1,2-Benzenedicarboxylic anhydride///Ftalanhydrid///phtalic anhydride///Vulkalent B///NCI-C03601///Wiltrol P///RCRA waste number U190///TGL 6525///Ftalanhydrid [Czech]///CHEBI:36605///Anhydrid kyseliny ftalove///NSC 10431///Ftaalzuuranhydride [Dutch]///RCRA waste no. U190///UNII-UVL263I5BJ///1,3-dihydro-2-benzofuran-1,3-dione///Anidride ftalica [Italian]///Ftalowy bezwodnik [Polish]///Phthalic anhydride (molten)///Anhydride phtalique [French]///Isobenzofuran, 1,3-dihydro-1,3-dioxo-///Phthalsaeureanhydrid [German]///CCRIS 519///1,3-Isobenzofurandione,oxidized///HSDB 4012///Anhydrid kyseliny ftalove [Czech]///LGRFSURHDFAFJT-UHFFFAOYSA-N///EINECS 201-607-5///UN2214",null,67476,"CHEBI:36605","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36605","The cyclic dicarboxylic anhydride that is the anhydride of phthalic acid.","C8H4O3",{"$nulls":3},"InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",{"$nulls":6},148.016043988,"PHTHALIC ANHYDRIDE","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",0,1,0,6811,"http://pubchem.ncbi.nlm.nih.gov/compound/6811","chebi///wikidata","PHTHALIC ANHYDRIDE///Isobenzofuran-1,3-dione///1,3-Isobenzofurandione///85-44-9///1,3-Dioxophthalan///1,3-Phthalandione///2-Benzofuran-1,3-dione///Phthalsaeureanhydrid///Phthalic acid anhydride///o-Phthalic acid anhydride///Phthalandione///Retarder esen///Retarder AK///Retarder PD///Vulkalent B/C///ESEN///1,2-Benzenedicarboxylic acid anhydride///Anidride ftalica///Ftaalzuuranhydride///Ftalowy bezwodnik///Anhydride phtalique///1,2-Benzenedicarboxylic anhydride///Ftalanhydrid///phtalic anhydride///Vulkalent B///NCI-C03601///Wiltrol P///RCRA waste number U190///TGL 6525///Ftalanhydrid [Czech]///CHEBI:36605///Anhydrid kyseliny ftalove///NSC 10431///Ftaalzuuranhydride [Dutch]///RCRA waste no. U190///UNII-UVL263I5BJ///1,3-dihydro-2-benzofuran-1,3-dione///Anidride ftalica [Italian]///Ftalowy bezwodnik [Polish]///Phthalic anhydride (molten)///Anhydride phtalique [French]///Isobenzofuran, 1,3-dihydro-1,3-dioxo-///Phthalsaeureanhydrid [German]///CCRIS 519///1,3-Isobenzofurandione,oxidized///HSDB 4012///Anhydrid kyseliny ftalove [Czech]///LGRFSURHDFAFJT-UHFFFAOYSA-N///EINECS 201-607-5///UN2214",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6994384,1674864.125,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.68695068359375, 1509.4388427734375), (55.018749237060547, 3845.90771484375), (56.965621948242188, 1477.509521484375), (65.039543151855469, 53159.88671875), (72.021415710449219, 1403.3602294921875), (75.409957885742188, 1817.4683837890625), (77.52294921875, 1494.1561279296875), (82.913299560546875, 1439.13525390625), (86.007186889648438, 2882.2138671875), (91.054924011230469, 2105.987548828125), (91.764228820800781, 1521.0726318359375), (93.034385681152344, 13894.3291015625), (98.036872863769531, 8346.62890625), (108.93532562255859, 1742.626708984375), (108.96350860595703, 1832.13427734375), (111.04458618164062, 8726.2255859375), (121.0289306640625, 82742.5703125), (121.03944396972656, 8284.1328125), (122.03250122070312, 2822.21044921875), (133.76126098632812, 1617.9271240234375), (136.52366638183594, 1918.0830078125), (140.39028930664062, 1724.01416015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SXFSQZDSUWACKX-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000416332298003,"SXFSQZDSUWACKX-UHFFFAOYSA-N",117219,"CHEBI:16723///CHEBI:33574","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16723///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33574","A 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase.///The 2-oxo monocarboxylic acid anion derived from 4-methylthio-2-oxobutanoic acid. The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase.","C5H8O3S","HMDB01553","http://www.hmdb.ca/metabolites/HMDB01553",null,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",null,"C01180","http://www.genome.jp/dbget-bin/www_bget?C01180","LMFA01060170","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060170","CPD-479",148.019415116,"4-Methylthio-2-oxobutanoic acid","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",0,1,0,473,"http://pubchem.ncbi.nlm.nih.gov/compound/473","chebi///lipidmaps///metacyc///hmdb","4-Methylthio-2-oxobutanoic acid///4-methylthio-2-oxobutanoate///2-keto-4-methylthiobutyric acid///Methylthiobutyric acid///2-oxo-4-methylthiobutanoate///KMTB///ketomethiobutyric acid///2-oxo-4-methylthiobutanoic acid///583-92-6///alpha-Oxo-gamma-methylthiobutyric acid///4-(Methylsulfanyl)-2-oxobutanoic acid///Butanoic acid, 4-(methylthio)-2-oxo-///4-methylthio-2-ketobutanoate///2-oxo-4-methylthio-butanoic acid///2-oxomethionine///alpha-Oxomethionine///alpha-Ketomethionine///KMT///2-Ketothiomethylbutyric acid///gamma-Methiol-keto-butyric acid///S-Methyl-alpha-ketobutyric acid///2-Oxo-4-thiomethylbutyric acid///4-Methylthio-2-ketobutyric acid///2-Keto-4-methylthiobutanoic acid///4-(Methylthio)-2-oxobutanoic acid///AC1Q5RHU///AC1L19BD///alpha-Keto-methiolbutyric acid///SCHEMBL126896///CHEBI:33574///CTK5A8242///HMDB01553///4-Methylthio-2-ketobutanoic acid///SXFSQZDSUWACKX-UHFFFAOYSA-N///2-oxo-4-(methylthio)butyric acid///4-(Methylthio)-2-oxobutyric acid///BDBM154571///4-Methylmercapto-2-oxobutyric acid///4-methylsulfanyl-2-oxo-butanoicacid///4-methylsulfanyl-2-oxobutanoic acid///ZINC1532883///4-(methylthio)-2-oxo-butanoic acid///AR-1I1082///Butanoic acid, 4-methylthio-2-oxo-///LMFA01060170///UNII-286060413U///4-methylsulfanyl-2-oxo-butanoic acid///AKOS006222790///Butanoic acid,4-(methylthio)-2-oxo-///Butyric acid, 4-(methylthio)-2-oxo-",null,117219,"CHEBI:16723///CHEBI:33574","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16723///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33574","A 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase.///The 2-oxo monocarboxylic acid anion derived from 4-methylthio-2-oxobutanoic acid. The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase.","C5H8O3S","HMDB01553","http://www.hmdb.ca/metabolites/HMDB01553",null,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",null,"C01180","http://www.genome.jp/dbget-bin/www_bget?C01180","LMFA01060170","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060170","CPD-479",148.019415116,"4-Methylthio-2-oxobutanoic acid","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",0,1,0,473,"http://pubchem.ncbi.nlm.nih.gov/compound/473","chebi///lipidmaps///metacyc///hmdb","4-Methylthio-2-oxobutanoic acid///4-methylthio-2-oxobutanoate///2-keto-4-methylthiobutyric acid///Methylthiobutyric acid///2-oxo-4-methylthiobutanoate///KMTB///ketomethiobutyric acid///2-oxo-4-methylthiobutanoic acid///583-92-6///alpha-Oxo-gamma-methylthiobutyric acid///4-(Methylsulfanyl)-2-oxobutanoic acid///Butanoic acid, 4-(methylthio)-2-oxo-///4-methylthio-2-ketobutanoate///2-oxo-4-methylthio-butanoic acid///2-oxomethionine///alpha-Oxomethionine///alpha-Ketomethionine///KMT///2-Ketothiomethylbutyric acid///gamma-Methiol-keto-butyric acid///S-Methyl-alpha-ketobutyric acid///2-Oxo-4-thiomethylbutyric acid///4-Methylthio-2-ketobutyric acid///2-Keto-4-methylthiobutanoic acid///4-(Methylthio)-2-oxobutanoic acid///AC1Q5RHU///AC1L19BD///alpha-Keto-methiolbutyric acid///SCHEMBL126896///CHEBI:33574///CTK5A8242///HMDB01553///4-Methylthio-2-ketobutanoic acid///SXFSQZDSUWACKX-UHFFFAOYSA-N///2-oxo-4-(methylthio)butyric acid///4-(Methylthio)-2-oxobutyric acid///BDBM154571///4-Methylmercapto-2-oxobutyric acid///4-methylsulfanyl-2-oxo-butanoicacid///4-methylsulfanyl-2-oxobutanoic acid///ZINC1532883///4-(methylthio)-2-oxo-butanoic acid///AR-1I1082///Butanoic acid, 4-methylthio-2-oxo-///LMFA01060170///UNII-286060413U///4-methylsulfanyl-2-oxo-butanoic acid///AKOS006222790///Butanoic acid,4-(methylthio)-2-oxo-///Butyric acid, 4-(methylthio)-2-oxo-",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6994384,1674864.125,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.68695068359375, 1509.4388427734375), (55.018749237060547, 3845.90771484375), (56.965621948242188, 1477.509521484375), (65.039543151855469, 53159.88671875), (72.021415710449219, 1403.3602294921875), (75.409957885742188, 1817.4683837890625), (77.52294921875, 1494.1561279296875), (82.913299560546875, 1439.13525390625), (86.007186889648438, 2882.2138671875), (91.054924011230469, 2105.987548828125), (91.764228820800781, 1521.0726318359375), (93.034385681152344, 13894.3291015625), (98.036872863769531, 8346.62890625), (108.93532562255859, 1742.626708984375), (108.96350860595703, 1832.13427734375), (111.04458618164062, 8726.2255859375), (121.0289306640625, 82742.5703125), (121.03944396972656, 8284.1328125), (122.03250122070312, 2822.21044921875), (133.76126098632812, 1617.9271240234375), (136.52366638183594, 1918.0830078125), (140.39028930664062, 1724.01416015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OSOUNOBYRMOXQQ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.86754535256E-3,"OSOUNOBYRMOXQQ-UHFFFAOYSA-N",89864,{"$nulls":3},"C7H7Cl",{"$nulls":3},"InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N",{"$nulls":5},"CPD-10654",126.023627904,"3-Chlorotoluene","InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N","InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N",0,1,0,7931,"http://pubchem.ncbi.nlm.nih.gov/compound/7931","metacyc","3-Chlorotoluene///1-Chloro-3-methylbenzene///M-CHLOROTOLUENE///108-41-8///m-Tolyl chloride///Benzene, 1-chloro-3-methyl-///3-Chloro-1-methylbenzene///Toluene, m-chloro-///1-Methyl-3-chlorobenzene///meta-Chlorotoluene///OSOUNOBYRMOXQQ-UHFFFAOYSA-N///NSC 8767///m-Toluylchloride///PubChem3678///ACMC-1BYRH///AC1L1PVR///TOLUENE,3-CHLORO///1-Chloro-5-methylbenzene///DSSTox_CID_7852///1-chloro-3-methyl-benzene///AC1Q2QN6///3-METHYLCHLOROBENZENE///DSSTox_RID_78590///CHLOROTOLUENE (3-)///DSSTox_GSID_27852///SCHEMBL12595///Toluene, m-chloro- (8CI)///1-chloranyl-3-methyl-benzene///KSC491K8D///UNII-5K8172K9TT///138509_ALDRICH///36696_RIEDEL///PARAGOS 530095///SCHEMBL4699111///CHEMBL1797289///36696_FLUKA///CTK3J1581///NSC8767///5K8172K9TT///METHYL, (3-CHLOROPHENYL)-///NSC-8767///ZINC1648222///EINECS 203-580-5///Tox21_300922///ANW-15939///AR-1F2807///ZINC01648222///AKOS000120610///AS02842///MCULE-9550807032",null,89864,{"$nulls":3},"C7H7Cl",{"$nulls":3},"InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N",{"$nulls":5},"CPD-10654",126.023627904,"3-Chlorotoluene","InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N","InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N",0,1,0,7931,"http://pubchem.ncbi.nlm.nih.gov/compound/7931","metacyc","3-Chlorotoluene///1-Chloro-3-methylbenzene///M-CHLOROTOLUENE///108-41-8///m-Tolyl chloride///Benzene, 1-chloro-3-methyl-///3-Chloro-1-methylbenzene///Toluene, m-chloro-///1-Methyl-3-chlorobenzene///meta-Chlorotoluene///OSOUNOBYRMOXQQ-UHFFFAOYSA-N///NSC 8767///m-Toluylchloride///PubChem3678///ACMC-1BYRH///AC1L1PVR///TOLUENE,3-CHLORO///1-Chloro-5-methylbenzene///DSSTox_CID_7852///1-chloro-3-methyl-benzene///AC1Q2QN6///3-METHYLCHLOROBENZENE///DSSTox_RID_78590///CHLOROTOLUENE (3-)///DSSTox_GSID_27852///SCHEMBL12595///Toluene, m-chloro- (8CI)///1-chloranyl-3-methyl-benzene///KSC491K8D///UNII-5K8172K9TT///138509_ALDRICH///36696_RIEDEL///PARAGOS 530095///SCHEMBL4699111///CHEMBL1797289///36696_FLUKA///CTK3J1581///NSC8767///5K8172K9TT///METHYL, (3-CHLOROPHENYL)-///NSC-8767///ZINC1648222///EINECS 203-580-5///Tox21_300922///ANW-15939///AR-1F2807///ZINC01648222///AKOS000120610///AS02842///MCULE-9550807032",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6994384,1674864.125,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.68695068359375, 1509.4388427734375), (55.018749237060547, 3845.90771484375), (56.965621948242188, 1477.509521484375), (65.039543151855469, 53159.88671875), (72.021415710449219, 1403.3602294921875), (75.409957885742188, 1817.4683837890625), (77.52294921875, 1494.1561279296875), (82.913299560546875, 1439.13525390625), (86.007186889648438, 2882.2138671875), (91.054924011230469, 2105.987548828125), (91.764228820800781, 1521.0726318359375), (93.034385681152344, 13894.3291015625), (98.036872863769531, 8346.62890625), (108.93532562255859, 1742.626708984375), (108.96350860595703, 1832.13427734375), (111.04458618164062, 8726.2255859375), (121.0289306640625, 82742.5703125), (121.03944396972656, 8284.1328125), (122.03250122070312, 2822.21044921875), (133.76126098632812, 1617.9271240234375), (136.52366638183594, 1918.0830078125), (140.39028930664062, 1724.01416015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KCXMKQUNVWSEMD-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00505291038821,"KCXMKQUNVWSEMD-UHFFFAOYSA-N",60115,"CHEBI:615597","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:615597","A member of the class of  benzyl chlorides that is toluene substituted on the alpha-carbon with chlorine.","C7H7Cl","HMDB59882","http://www.hmdb.ca/metabolites/HMDB59882",null,"InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","KCXMKQUNVWSEMD-UHFFFAOYSA-N",null,"C19167","http://www.genome.jp/dbget-bin/www_bget?C19167",{"$nulls":3},126.023627904,"BENZYL CHLORIDE","InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","KCXMKQUNVWSEMD-UHFFFAOYSA-N","InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","KCXMKQUNVWSEMD-UHFFFAOYSA-N",0,1,0,7503,"http://pubchem.ncbi.nlm.nih.gov/compound/7503","chebi///wikidata///hmdb","BENZYL CHLORIDE///(Chloromethyl)benzene///100-44-7///Benzylchloride///Chloromethylbenzene///alpha-Chlorotoluene///Benzene, (chloromethyl)-///Benzylchlorid///Tolyl chloride///Chlorophenylmethane///Chlorure de benzyle///CHLOROTOLUENE///Toluene, ar-chloro-///Benzene, chloromethyl-///benzyl-chloride///NCI-C06360///RCRA waste number P028///chloromethyl-benzene///Oxsol 10///.alpha.-Chlorotoluene///.omega.-Chlorotoluene///Benzile (cloruro di)///Benzyle (chlorure de)///Benzylchlorid [German]///Toluene, alpha-chloro-///NSC 8043///RCRA waste no. P028///Toluene, .alpha.-chloro-///CCRIS 79///Chlorure de benzyle [French]///UNII-83H19HW7K6///HSDB 368///Benzile (cloruro di) [Italian]///Benzyle (chlorure de) [French]///CHEBI:615597///KCXMKQUNVWSEMD-UHFFFAOYSA-N///EINECS 202-853-6///EINECS 246-698-2///SBB040645///UN1738///BRN 0471308///AI3-15518///Benzyl chloride-(ring-13C6)///benzyi chloride///a-Chlorotoluene///omega-Chlorotoluene///alpha-chloro-toluene///Benzile(cloruro di)///Phenylmethyl chloride///Benzyle(chlorure de)///(Chloromethyl)-benzene///1-(chloromethyl)benzene///ACMC-1BSIO///AC1L1OWP///C6H5CH2Cl///DSSTox_CID_153///TOLUENE,ALPHA-CHLORO///AC1Q3U1S///AC1Q3U9J///SCHEMBL7413///WLN: G1R///DSSTox_RID_75405///DSSTox_GSID_20153///Benzyl chloride, unstabilized///METHYL, CHLOROPHENYL-///KSC163A7T///63868_ALDRICH///185558_ALDRICH///643661_ALDRICH///Benzene, (chloromethyl)- (VA///CHEMBL498878///63861_FLUKA///63862_FLUKA///63868_FLUKA///NSC8043///83H19HW7K6///NSC-8043///ZINC1586371///Tox21_200266///ANW-42399///AR-1H9678///LS-305///ZINC01586371///AKOS000118784///Benzyl chloride [UN1738] [Poison]///MCULE-5056501597///RP19719///TRA0066090///UN 1738///Benzyl chloride [UN1738]  [Poison]///NCGC00090818-01///NCGC00090818-02///NCGC00257820-01///AJ-27548///AK110173///BC210975///CAS-100-44-7///CJ-05522///CJ-25238///OR000552///OR252253///OR252254///OR252255///OR259267///SC-19574///DB-058434///KB-200535///LS-154029///B0412///FT-0622815///ST24026336///ST50214092///C19167///29457-EP2272817A1///29457-EP2277878A1///29457-EP2284157A1///29457-EP2298746A1///29457-EP2305668A1///29457-EP2308875A1///29457-EP2311825A1///29457-EP2311842A2///29457-EP2371831A1///41092-EP2298734A2///41092-EP2305668A1///41092-EP2308873A1///41092-EP2311831A1///108795-EP2284166A1///108795-EP2298762A2///108795-EP2298769A1///4-05-00-00809 (Beilstein Handbook Reference)///3B4-0906///I01-4511///Q-200697///F2190-0251///Benzyl chloride, unstabilized [UN1738]  [Poison, Corrosive]///Benzyl chloride, unstabilized [UN1738] [Poison, Corrosive]///InChI=1/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H///27987-13-9///9CL",null,60115,"CHEBI:615597","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:615597","A member of the class of  benzyl chlorides that is toluene substituted on the alpha-carbon with chlorine.","C7H7Cl","HMDB59882","http://www.hmdb.ca/metabolites/HMDB59882",null,"InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","KCXMKQUNVWSEMD-UHFFFAOYSA-N",null,"C19167","http://www.genome.jp/dbget-bin/www_bget?C19167",{"$nulls":3},126.023627904,"BENZYL CHLORIDE","InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","KCXMKQUNVWSEMD-UHFFFAOYSA-N","InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","KCXMKQUNVWSEMD-UHFFFAOYSA-N",0,1,0,7503,"http://pubchem.ncbi.nlm.nih.gov/compound/7503","chebi///wikidata///hmdb","BENZYL CHLORIDE///(Chloromethyl)benzene///100-44-7///Benzylchloride///Chloromethylbenzene///alpha-Chlorotoluene///Benzene, (chloromethyl)-///Benzylchlorid///Tolyl chloride///Chlorophenylmethane///Chlorure de benzyle///CHLOROTOLUENE///Toluene, ar-chloro-///Benzene, chloromethyl-///benzyl-chloride///NCI-C06360///RCRA waste number P028///chloromethyl-benzene///Oxsol 10///.alpha.-Chlorotoluene///.omega.-Chlorotoluene///Benzile (cloruro di)///Benzyle (chlorure de)///Benzylchlorid [German]///Toluene, alpha-chloro-///NSC 8043///RCRA waste no. P028///Toluene, .alpha.-chloro-///CCRIS 79///Chlorure de benzyle [French]///UNII-83H19HW7K6///HSDB 368///Benzile (cloruro di) [Italian]///Benzyle (chlorure de) [French]///CHEBI:615597///KCXMKQUNVWSEMD-UHFFFAOYSA-N///EINECS 202-853-6///EINECS 246-698-2///SBB040645///UN1738///BRN 0471308///AI3-15518///Benzyl chloride-(ring-13C6)///benzyi chloride///a-Chlorotoluene///omega-Chlorotoluene///alpha-chloro-toluene///Benzile(cloruro di)///Phenylmethyl chloride///Benzyle(chlorure de)///(Chloromethyl)-benzene///1-(chloromethyl)benzene///ACMC-1BSIO///AC1L1OWP///C6H5CH2Cl///DSSTox_CID_153///TOLUENE,ALPHA-CHLORO///AC1Q3U1S///AC1Q3U9J///SCHEMBL7413///WLN: G1R///DSSTox_RID_75405///DSSTox_GSID_20153///Benzyl chloride, unstabilized///METHYL, CHLOROPHENYL-///KSC163A7T///63868_ALDRICH///185558_ALDRICH///643661_ALDRICH///Benzene, (chloromethyl)- (VA///CHEMBL498878///63861_FLUKA///63862_FLUKA///63868_FLUKA///NSC8043///83H19HW7K6///NSC-8043///ZINC1586371///Tox21_200266///ANW-42399///AR-1H9678///LS-305///ZINC01586371///AKOS000118784///Benzyl chloride [UN1738] [Poison]///MCULE-5056501597///RP19719///TRA0066090///UN 1738///Benzyl chloride [UN1738]  [Poison]///NCGC00090818-01///NCGC00090818-02///NCGC00257820-01///AJ-27548///AK110173///BC210975///CAS-100-44-7///CJ-05522///CJ-25238///OR000552///OR252253///OR252254///OR252255///OR259267///SC-19574///DB-058434///KB-200535///LS-154029///B0412///FT-0622815///ST24026336///ST50214092///C19167///29457-EP2272817A1///29457-EP2277878A1///29457-EP2284157A1///29457-EP2298746A1///29457-EP2305668A1///29457-EP2308875A1///29457-EP2311825A1///29457-EP2311842A2///29457-EP2371831A1///41092-EP2298734A2///41092-EP2305668A1///41092-EP2308873A1///41092-EP2311831A1///108795-EP2284166A1///108795-EP2298762A2///108795-EP2298769A1///4-05-00-00809 (Beilstein Handbook Reference)///3B4-0906///I01-4511///Q-200697///F2190-0251///Benzyl chloride, unstabilized [UN1738]  [Poison, Corrosive]///Benzyl chloride, unstabilized [UN1738] [Poison, Corrosive]///InChI=1/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H///27987-13-9///9CL",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6994384,1674864.125,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.68695068359375, 1509.4388427734375), (55.018749237060547, 3845.90771484375), (56.965621948242188, 1477.509521484375), (65.039543151855469, 53159.88671875), (72.021415710449219, 1403.3602294921875), (75.409957885742188, 1817.4683837890625), (77.52294921875, 1494.1561279296875), (82.913299560546875, 1439.13525390625), (86.007186889648438, 2882.2138671875), (91.054924011230469, 2105.987548828125), (91.764228820800781, 1521.0726318359375), (93.034385681152344, 13894.3291015625), (98.036872863769531, 8346.62890625), (108.93532562255859, 1742.626708984375), (108.96350860595703, 1832.13427734375), (111.04458618164062, 8726.2255859375), (121.0289306640625, 82742.5703125), (121.03944396972656, 8284.1328125), (122.03250122070312, 2822.21044921875), (133.76126098632812, 1617.9271240234375), (136.52366638183594, 1918.0830078125), (140.39028930664062, 1724.01416015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NPDACUSDTOMAMK-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.86754535256E-3,"NPDACUSDTOMAMK-UHFFFAOYSA-N",82663,"CHEBI:34401","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34401",null,"C7H7Cl",{"$nulls":3},"InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3","NPDACUSDTOMAMK-UHFFFAOYSA-N",null,"C14451","http://www.genome.jp/dbget-bin/www_bget?C14451",null,null,"CPD-7697",126.023627904,"4-Chlorotoluene","InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3","NPDACUSDTOMAMK-UHFFFAOYSA-N","InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3","NPDACUSDTOMAMK-UHFFFAOYSA-N",0,1,0,7810,"http://pubchem.ncbi.nlm.nih.gov/compound/7810","chebi///metacyc","4-Chlorotoluene///1-Chloro-4-methylbenzene///106-43-4///P-CHLOROTOLUENE///p-Tolyl chloride///Benzene, 1-chloro-4-methyl-///Toluene, p-chloro-///1-Methyl-4-chlorobenzene///4-Chloro-1-methylbenzene///para-Chlorotoluene///NSC 404114///CCRIS 6000///CHEBI:34401///HSDB 1343///NPDACUSDTOMAMK-UHFFFAOYSA-N///EINECS 203-397-0///SBB040887///AI3-16045///DSSTox_CID_4814///DSSTox_RID_77540///DSSTox_GSID_24814///CAS-106-43-4///parachloro toluene///4-tolyl chloride///4-methylchlorobenzene///4-methylphenylchloride///4-methyl-chlorobenzene///4-methylphenyl chloride///PubChem19750///AC1L1PLO///AC1Q2QSP///TOLUENE,4-CHLORO///1-chloro-4-methyl-benzene///WLN: GR D1///SCHEMBL12679///KSC175Q2D///47798_SUPELCO///BIDD:ER0277///UNII-Q8R236H42N///111929_ALDRICH///36697_RIEDEL///CHEMBL1797268///26550_FLUKA///36697_FLUKA///CTK0H5821///Q8R236H42N///ZINC1596323///Tox21_201408///Tox21_300346///ANW-15347",null,82663,"CHEBI:34401","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34401",null,"C7H7Cl",{"$nulls":3},"InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3","NPDACUSDTOMAMK-UHFFFAOYSA-N",null,"C14451","http://www.genome.jp/dbget-bin/www_bget?C14451",null,null,"CPD-7697",126.023627904,"4-Chlorotoluene","InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3","NPDACUSDTOMAMK-UHFFFAOYSA-N","InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3","NPDACUSDTOMAMK-UHFFFAOYSA-N",0,1,0,7810,"http://pubchem.ncbi.nlm.nih.gov/compound/7810","chebi///metacyc","4-Chlorotoluene///1-Chloro-4-methylbenzene///106-43-4///P-CHLOROTOLUENE///p-Tolyl chloride///Benzene, 1-chloro-4-methyl-///Toluene, p-chloro-///1-Methyl-4-chlorobenzene///4-Chloro-1-methylbenzene///para-Chlorotoluene///NSC 404114///CCRIS 6000///CHEBI:34401///HSDB 1343///NPDACUSDTOMAMK-UHFFFAOYSA-N///EINECS 203-397-0///SBB040887///AI3-16045///DSSTox_CID_4814///DSSTox_RID_77540///DSSTox_GSID_24814///CAS-106-43-4///parachloro toluene///4-tolyl chloride///4-methylchlorobenzene///4-methylphenylchloride///4-methyl-chlorobenzene///4-methylphenyl chloride///PubChem19750///AC1L1PLO///AC1Q2QSP///TOLUENE,4-CHLORO///1-chloro-4-methyl-benzene///WLN: GR D1///SCHEMBL12679///KSC175Q2D///47798_SUPELCO///BIDD:ER0277///UNII-Q8R236H42N///111929_ALDRICH///36697_RIEDEL///CHEMBL1797268///26550_FLUKA///36697_FLUKA///CTK0H5821///Q8R236H42N///ZINC1596323///Tox21_201408///Tox21_300346///ANW-15347",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6994384,1674864.125,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.68695068359375, 1509.4388427734375), (55.018749237060547, 3845.90771484375), (56.965621948242188, 1477.509521484375), (65.039543151855469, 53159.88671875), (72.021415710449219, 1403.3602294921875), (75.409957885742188, 1817.4683837890625), (77.52294921875, 1494.1561279296875), (82.913299560546875, 1439.13525390625), (86.007186889648438, 2882.2138671875), (91.054924011230469, 2105.987548828125), (91.764228820800781, 1521.0726318359375), (93.034385681152344, 13894.3291015625), (98.036872863769531, 8346.62890625), (108.93532562255859, 1742.626708984375), (108.96350860595703, 1832.13427734375), (111.04458618164062, 8726.2255859375), (121.0289306640625, 82742.5703125), (121.03944396972656, 8284.1328125), (122.03250122070312, 2822.21044921875), (133.76126098632812, 1617.9271240234375), (136.52366638183594, 1918.0830078125), (140.39028930664062, 1724.01416015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RIYPSXBGLXRZNJ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000537219514073,"RIYPSXBGLXRZNJ-UHFFFAOYSA-N",107039,{"$nulls":3},"C3H8FO2P",{"$nulls":3},"InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",{"$nulls":6},126.024594346,"Ethyl methylphosphonofluoridate","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",0,1,0,160541,"http://pubchem.ncbi.nlm.nih.gov/compound/160541","wikidata","Ethyl methylphosphonofluoridate///Phoshonofluoridic acid, methyl-, ethyl ester///673-97-2///AC1L4NSX///AC1Q4OW0///Ethyl methyl phosphonofluoridate///SCHEMBL4811097///Methylethoxyfluorophosphine oxide///o-ethyl methylphosphonofluoridate///CTK5C6119///Ethyl methylphosphonofluoridoate #///RIYPSXBGLXRZNJ-UHFFFAOYSA-N///AR-1I9803///AR-1I9804///1-[fluoro(methyl)phosphoryl]oxyethane///AKOS006275979///OR325060///Phosphonofluoridic acid, methyl-, ethyl ester///Phosphonofluoridicacid, P-methyl-, ethyl ester///METHYLPHOSPHONIC ACID ETHYL ESTER FLUORIDE///Phosphonofluoridic acid, P-methyl-, ethyl ester///Methylphoshonic acid, fluoroanhydride-, ethyl ester",null,107039,{"$nulls":3},"C3H8FO2P",{"$nulls":3},"InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",{"$nulls":6},126.024594346,"Ethyl methylphosphonofluoridate","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",0,1,0,160541,"http://pubchem.ncbi.nlm.nih.gov/compound/160541","wikidata","Ethyl methylphosphonofluoridate///Phoshonofluoridic acid, methyl-, ethyl ester///673-97-2///AC1L4NSX///AC1Q4OW0///Ethyl methyl phosphonofluoridate///SCHEMBL4811097///Methylethoxyfluorophosphine oxide///o-ethyl methylphosphonofluoridate///CTK5C6119///Ethyl methylphosphonofluoridoate #///RIYPSXBGLXRZNJ-UHFFFAOYSA-N///AR-1I9803///AR-1I9804///1-[fluoro(methyl)phosphoryl]oxyethane///AKOS006275979///OR325060///Phosphonofluoridic acid, methyl-, ethyl ester///Phosphonofluoridicacid, P-methyl-, ethyl ester///METHYLPHOSPHONIC ACID ETHYL ESTER FLUORIDE///Phosphonofluoridic acid, P-methyl-, ethyl ester///Methylphoshonic acid, fluoroanhydride-, ethyl ester",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6994384,1674864.125,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.68695068359375, 1509.4388427734375), (55.018749237060547, 3845.90771484375), (56.965621948242188, 1477.509521484375), (65.039543151855469, 53159.88671875), (72.021415710449219, 1403.3602294921875), (75.409957885742188, 1817.4683837890625), (77.52294921875, 1494.1561279296875), (82.913299560546875, 1439.13525390625), (86.007186889648438, 2882.2138671875), (91.054924011230469, 2105.987548828125), (91.764228820800781, 1521.0726318359375), (93.034385681152344, 13894.3291015625), (98.036872863769531, 8346.62890625), (108.93532562255859, 1742.626708984375), (108.96350860595703, 1832.13427734375), (111.04458618164062, 8726.2255859375), (121.0289306640625, 82742.5703125), (121.03944396972656, 8284.1328125), (122.03250122070312, 2822.21044921875), (133.76126098632812, 1617.9271240234375), (136.52366638183594, 1918.0830078125), (140.39028930664062, 1724.01416015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KBPBOWBQRUXMFV-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.67140741076E-4,"KBPBOWBQRUXMFV-UHFFFAOYSA-N",59822,{"$nulls":3},"C5H6N2S","HMDB33152","http://www.hmdb.ca/metabolites/HMDB33152",null,"InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",{"$nulls":6},126.025169192,"2-(Methylthio)pyrazine","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",0,1,0,519907,"http://pubchem.ncbi.nlm.nih.gov/compound/519907","hmdb","2-(Methylthio)pyrazine///2-Methylthiopyrazine///21948-70-9///Pyrazine, (methylthio)-///Methyl pyrazinyl sulfide///2-(Methylsulfanyl)pyrazine///(Methylthio)pyrazine///2-methylsulfanylpyrazine///Pyrazinyl methyl sulfide///2-Methylsulfanyl-pyrazine///Pyrazine, 2-(methylthio)-///UNII-R1C97E3A4F///KBPBOWBQRUXMFV-UHFFFAOYSA-N///ST51016189///ZINC00156980///2-methylthio pyrazine///PubChem8604///pyrazinylmethyl sulfide///AC1LATAZ///ACMC-1CBWJ///2-(methylmercapto)pyrazine///DSSTox_CID_27491///DSSTox_RID_82379///DSSTox_GSID_47491///KSC497E2P///CHEMBL94743///W323101_ALDRICH///R1C97E3A4F///SCHEMBL1617422///Jsp004457///CTK3J7227///ZINC156980///ACT01756///Tox21_302534///ANW-24636///CM0172///AKOS006221647///AM84779///MCULE-8176474573///TRA-0183728///NCGC00256645-01///AJ-13930///AK-41535///AN-17895///BR-41535///CJ-01567///HE000458///KB-66992///L313///ZB006497///CAS-21948-70-9///DB-045731///ST2404506///TR-010293///FT-0608839///M1821///S-1938///A815774///I09-0076///Q-100274",null,59822,{"$nulls":3},"C5H6N2S","HMDB33152","http://www.hmdb.ca/metabolites/HMDB33152",null,"InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",{"$nulls":6},126.025169192,"2-(Methylthio)pyrazine","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",0,1,0,519907,"http://pubchem.ncbi.nlm.nih.gov/compound/519907","hmdb","2-(Methylthio)pyrazine///2-Methylthiopyrazine///21948-70-9///Pyrazine, (methylthio)-///Methyl pyrazinyl sulfide///2-(Methylsulfanyl)pyrazine///(Methylthio)pyrazine///2-methylsulfanylpyrazine///Pyrazinyl methyl sulfide///2-Methylsulfanyl-pyrazine///Pyrazine, 2-(methylthio)-///UNII-R1C97E3A4F///KBPBOWBQRUXMFV-UHFFFAOYSA-N///ST51016189///ZINC00156980///2-methylthio pyrazine///PubChem8604///pyrazinylmethyl sulfide///AC1LATAZ///ACMC-1CBWJ///2-(methylmercapto)pyrazine///DSSTox_CID_27491///DSSTox_RID_82379///DSSTox_GSID_47491///KSC497E2P///CHEMBL94743///W323101_ALDRICH///R1C97E3A4F///SCHEMBL1617422///Jsp004457///CTK3J7227///ZINC156980///ACT01756///Tox21_302534///ANW-24636///CM0172///AKOS006221647///AM84779///MCULE-8176474573///TRA-0183728///NCGC00256645-01///AJ-13930///AK-41535///AN-17895///BR-41535///CJ-01567///HE000458///KB-66992///L313///ZB006497///CAS-21948-70-9///DB-045731///ST2404506///TR-010293///FT-0608839///M1821///S-1938///A815774///I09-0076///Q-100274",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6994384,1674864.125,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.68695068359375, 1509.4388427734375), (55.018749237060547, 3845.90771484375), (56.965621948242188, 1477.509521484375), (65.039543151855469, 53159.88671875), (72.021415710449219, 1403.3602294921875), (75.409957885742188, 1817.4683837890625), (77.52294921875, 1494.1561279296875), (82.913299560546875, 1439.13525390625), (86.007186889648438, 2882.2138671875), (91.054924011230469, 2105.987548828125), (91.764228820800781, 1521.0726318359375), (93.034385681152344, 13894.3291015625), (98.036872863769531, 8346.62890625), (108.93532562255859, 1742.626708984375), (108.96350860595703, 1832.13427734375), (111.04458618164062, 8726.2255859375), (121.0289306640625, 82742.5703125), (121.03944396972656, 8284.1328125), (122.03250122070312, 2822.21044921875), (133.76126098632812, 1617.9271240234375), (136.52366638183594, 1918.0830078125), (140.39028930664062, 1724.01416015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VQFGDOHENLRPFB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000333764176692,"VQFGDOHENLRPFB-UHFFFAOYSA-N",129889,{"$nulls":3},"C5H6N2S","HMDB36186","http://www.hmdb.ca/metabolites/HMDB36186",null,"InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N",{"$nulls":6},126.025169192,"2-Mercaptomethylpyrazine","InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N","InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N",0,1,0,62145,"http://pubchem.ncbi.nlm.nih.gov/compound/62145","hmdb","2-Mercaptomethylpyrazine///59021-02-2///pyrazin-2-ylmethanethiol///Pyrazinemethanethiol///2-Pyrazinemethanethiol///Pyrazinylmethyl mercaptan///UNII-CUV3XV379F///BRN 0878425///Pyrazine, 2-mercaptomethyl-///FEMA No. 3299///2-(mercaptomethyl)pyrazine///2-pyrazinylmethanethiol///AC1L1WKM///CUV3XV379F///MERCAPTOMETHYL PYRAZINE///SCHEMBL1325918///CTK1G9452///ZINC8100931///QC-277///ZINC08100931///AKOS006271823///AK341939///AN-39667///HE029129///HE287891///HE357013///R549///KB-173424///LS-127616///TC-020280///FT-0655797///A832113///I14-1049",null,129889,{"$nulls":3},"C5H6N2S","HMDB36186","http://www.hmdb.ca/metabolites/HMDB36186",null,"InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N",{"$nulls":6},126.025169192,"2-Mercaptomethylpyrazine","InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N","InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N",0,1,0,62145,"http://pubchem.ncbi.nlm.nih.gov/compound/62145","hmdb","2-Mercaptomethylpyrazine///59021-02-2///pyrazin-2-ylmethanethiol///Pyrazinemethanethiol///2-Pyrazinemethanethiol///Pyrazinylmethyl mercaptan///UNII-CUV3XV379F///BRN 0878425///Pyrazine, 2-mercaptomethyl-///FEMA No. 3299///2-(mercaptomethyl)pyrazine///2-pyrazinylmethanethiol///AC1L1WKM///CUV3XV379F///MERCAPTOMETHYL PYRAZINE///SCHEMBL1325918///CTK1G9452///ZINC8100931///QC-277///ZINC08100931///AKOS006271823///AK341939///AN-39667///HE029129///HE287891///HE357013///R549///KB-173424///LS-127616///TC-020280///FT-0655797///A832113///I14-1049",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6994384,1674864.125,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.68695068359375, 1509.4388427734375), (55.018749237060547, 3845.90771484375), (56.965621948242188, 1477.509521484375), (65.039543151855469, 53159.88671875), (72.021415710449219, 1403.3602294921875), (75.409957885742188, 1817.4683837890625), (77.52294921875, 1494.1561279296875), (82.913299560546875, 1439.13525390625), (86.007186889648438, 2882.2138671875), (91.054924011230469, 2105.987548828125), (91.764228820800781, 1521.0726318359375), (93.034385681152344, 13894.3291015625), (98.036872863769531, 8346.62890625), (108.93532562255859, 1742.626708984375), (108.96350860595703, 1832.13427734375), (111.04458618164062, 8726.2255859375), (121.0289306640625, 82742.5703125), (121.03944396972656, 8284.1328125), (122.03250122070312, 2822.21044921875), (133.76126098632812, 1617.9271240234375), (136.52366638183594, 1918.0830078125), (140.39028930664062, 1724.01416015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DLEGDLSLRSOURQ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.59550488524e-06,"d":"1.60E-06"},"DLEGDLSLRSOURQ-UHFFFAOYSA-N",23075,{"$nulls":3},"C4H5F3O",{"$nulls":3},"InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",{"$nulls":6},126.02924944,"FLUROXENE","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",0,1,0,9844,"http://pubchem.ncbi.nlm.nih.gov/compound/9844","wikidata","FLUROXENE///2,2,2-Trifluoroethyl vinyl ether///406-90-6///(2,2,2-Trifluoroethoxy)ethene///Fluoromar///Flurossene [DCIT]///Fluroxenum [INN-Latin]///Ethene, (2,2,2-trifluoroethoxy)-///Fluroxeno [INN-Spanish]///UNII-FO7JHA3G03///C4H5F3O///2-ethenoxy-1,1,1-trifluoroethane///Fluroxene [Anaesthetics, volatile]///EINECS 206-977-1///Ether, 2,2,2-trifluoroethyl vinyl///BRN 1745876///Flurossene///Fluroxenum///Fluroxeno///Fluoromar (TN)///Fluroxene (USAN)///ACMC-1AFWH///Fluroxene [USAN:INN]///AC1L1TYA///Fluroxene [USAN:INN:NF]///FO7JHA3G03///SCHEMBL60167///AC1Q4K88///CHEMBL141446///CTK4I3570///(2,2,2-Trifluoroethoxy)ethylene///DLEGDLSLRSOURQ-UHFFFAOYSA-N///HMS3264D10///KST-1A4827///Pharmakon1600-01506162///2,2,2-trifluoro-1-vinyloxyethane///Ethene,(2,2,2-trifluoroethoxy)-///HY-B1163///ZINC2040641///AR-1A1815///NSC760364///PC4526///SBB085620///ZINC02040641///AKOS009159362///2,2,2-TRIFLUOROETHYLVINYLETHER///CCG-213622///CS-4763///NSC-760364///2-ethenoxy-1,1,1-tris(fluoranyl)ethane///CJ-32404///KB-16190///LS-67893///OR022963///OR168230///TC-171524///FT-0609045///X2021///D04237///A825240///I14-90534",null,23075,{"$nulls":3},"C4H5F3O",{"$nulls":3},"InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",{"$nulls":6},126.02924944,"FLUROXENE","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",0,1,0,9844,"http://pubchem.ncbi.nlm.nih.gov/compound/9844","wikidata","FLUROXENE///2,2,2-Trifluoroethyl vinyl ether///406-90-6///(2,2,2-Trifluoroethoxy)ethene///Fluoromar///Flurossene [DCIT]///Fluroxenum [INN-Latin]///Ethene, (2,2,2-trifluoroethoxy)-///Fluroxeno [INN-Spanish]///UNII-FO7JHA3G03///C4H5F3O///2-ethenoxy-1,1,1-trifluoroethane///Fluroxene [Anaesthetics, volatile]///EINECS 206-977-1///Ether, 2,2,2-trifluoroethyl vinyl///BRN 1745876///Flurossene///Fluroxenum///Fluroxeno///Fluoromar (TN)///Fluroxene (USAN)///ACMC-1AFWH///Fluroxene [USAN:INN]///AC1L1TYA///Fluroxene [USAN:INN:NF]///FO7JHA3G03///SCHEMBL60167///AC1Q4K88///CHEMBL141446///CTK4I3570///(2,2,2-Trifluoroethoxy)ethylene///DLEGDLSLRSOURQ-UHFFFAOYSA-N///HMS3264D10///KST-1A4827///Pharmakon1600-01506162///2,2,2-trifluoro-1-vinyloxyethane///Ethene,(2,2,2-trifluoroethoxy)-///HY-B1163///ZINC2040641///AR-1A1815///NSC760364///PC4526///SBB085620///ZINC02040641///AKOS009159362///2,2,2-TRIFLUOROETHYLVINYLETHER///CCG-213622///CS-4763///NSC-760364///2-ethenoxy-1,1,1-tris(fluoranyl)ethane///CJ-32404///KB-16190///LS-67893///OR022963///OR168230///TC-171524///FT-0609045///X2021///D04237///A825240///I14-90534",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6994384,1674864.125,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.68695068359375, 1509.4388427734375), (55.018749237060547, 3845.90771484375), (56.965621948242188, 1477.509521484375), (65.039543151855469, 53159.88671875), (72.021415710449219, 1403.3602294921875), (75.409957885742188, 1817.4683837890625), (77.52294921875, 1494.1561279296875), (82.913299560546875, 1439.13525390625), (86.007186889648438, 2882.2138671875), (91.054924011230469, 2105.987548828125), (91.764228820800781, 1521.0726318359375), (93.034385681152344, 13894.3291015625), (98.036872863769531, 8346.62890625), (108.93532562255859, 1742.626708984375), (108.96350860595703, 1832.13427734375), (111.04458618164062, 8726.2255859375), (121.0289306640625, 82742.5703125), (121.03944396972656, 8284.1328125), (122.03250122070312, 2822.21044921875), (133.76126098632812, 1617.9271240234375), (136.52366638183594, 1918.0830078125), (140.39028930664062, 1724.01416015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RFTMILUWMDIPHH-NSCUHMNNSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0188671420064,"RFTMILUWMDIPHH-NSCUHMNNSA-N",106315,{"$nulls":3},"C6H6O3","HMDB32651","http://www.hmdb.ca/metabolites/HMDB32651",null,"InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",{"$nulls":6},126.031694052,"3-Hexenal,2,5-dioxo-","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3","RFTMILUWMDIPHH-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",0,1,0,13433797,"http://pubchem.ncbi.nlm.nih.gov/compound/13433797","hmdb","3-Hexenal,2,5-dioxo-///2,5-Dioxo-3-hexenal///ZINC15121707///AKOS022633191",null,106315,{"$nulls":3},"C6H6O3","HMDB32651","http://www.hmdb.ca/metabolites/HMDB32651",null,"InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",{"$nulls":6},126.031694052,"3-Hexenal,2,5-dioxo-","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3","RFTMILUWMDIPHH-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",0,1,0,13433797,"http://pubchem.ncbi.nlm.nih.gov/compound/13433797","hmdb","3-Hexenal,2,5-dioxo-///2,5-Dioxo-3-hexenal///ZINC15121707///AKOS022633191",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
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major species at pH 7.3.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",null,"C02752","http://www.genome.jp/dbget-bin/www_bget?C02752",null,null,"CPD-6862",126.031694052,"4-Hydroxy-6-methyl-2-pyrone","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",0,1,0,54675757,"http://pubchem.ncbi.nlm.nih.gov/compound/54675757","chebi///wikidata///metacyc","4-Hydroxy-6-methyl-2-pyrone///675-10-5///2-Hydroxy-6-methyl-4H-pyran-4-one///4-Hydroxy-6-methyl-2H-pyran-2-one///4-hydroxy-6-methylpyran-2-one///Triacetate lactone///70254-61-4///Triacetic acid lactone///2H-PYRAN-2-ONE, 4-HYDROXY-6-METHYL-///6-methyl-4-hydroxy-2-pyrone///6-Methyl-4-hydroxypyron-(2)///CHEMBL54907///CCRIS 3600///2-hydroxy-6-methylpyran-4-one///4-Hydroxy-6-methylpyran-4-one///CHEBI:16458///NSYSSMYQPLSPOD-UHFFFAOYSA-N///EINECS 211-619-2///NSC 34625///3,5-Dihydroxysorbic acid delta-lactone///BRN 0113815///PubChem9569///Spectrum_001904///SpecPlus_000816///Spectrum2_001978///Spectrum3_001720///Spectrum4_001907///Spectrum5_000594///4-hydroxy-6-methylpyrone///6-methyl-4-hydroxypyrone///ACMC-1BI0S///4-hydroxy-6-methyl-pyrone///4-hydroxy-6-methylpyranone///UNII-S1S883S4EE///4-hydroxy-6-methyl pyranone///BSPBio_003340///H43415_ALDRICH///KBioGR_002500///KBioSS_002438///KSC356A1J///DivK1c_006912///SCHEMBL320025///SCHEMBL918518///SPECTRUM1600759///SPBio_002135///S1S883S4EE///4-hydroxy-6-methyl pyr-2-one///4-Hydroxy-6-Methyl-a-pyrone;///6-Methyl-4-hydroxypyran-2-one///55850_FLUKA",null,83665,"CHEBI:16458///CHEBI:57778","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16458///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57778","Conjugate base of triacetate lactone arising from deprotonation of the 4-hydroxy group; major species at pH 7.3.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",null,"C02752","http://www.genome.jp/dbget-bin/www_bget?C02752",null,null,"CPD-6862",126.031694052,"4-Hydroxy-6-methyl-2-pyrone","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",0,1,0,54675757,"http://pubchem.ncbi.nlm.nih.gov/compound/54675757","chebi///wikidata///metacyc","4-Hydroxy-6-methyl-2-pyrone///675-10-5///2-Hydroxy-6-methyl-4H-pyran-4-one///4-Hydroxy-6-methyl-2H-pyran-2-one///4-hydroxy-6-methylpyran-2-one///Triacetate lactone///70254-61-4///Triacetic acid lactone///2H-PYRAN-2-ONE, 4-HYDROXY-6-METHYL-///6-methyl-4-hydroxy-2-pyrone///6-Methyl-4-hydroxypyron-(2)///CHEMBL54907///CCRIS 3600///2-hydroxy-6-methylpyran-4-one///4-Hydroxy-6-methylpyran-4-one///CHEBI:16458///NSYSSMYQPLSPOD-UHFFFAOYSA-N///EINECS 211-619-2///NSC 34625///3,5-Dihydroxysorbic acid delta-lactone///BRN 0113815///PubChem9569///Spectrum_001904///SpecPlus_000816///Spectrum2_001978///Spectrum3_001720///Spectrum4_001907///Spectrum5_000594///4-hydroxy-6-methylpyrone///6-methyl-4-hydroxypyrone///ACMC-1BI0S///4-hydroxy-6-methyl-pyrone///4-hydroxy-6-methylpyranone///UNII-S1S883S4EE///4-hydroxy-6-methyl pyranone///BSPBio_003340///H43415_ALDRICH///KBioGR_002500///KBioSS_002438///KSC356A1J///DivK1c_006912///SCHEMBL320025///SCHEMBL918518///SPECTRUM1600759///SPBio_002135///S1S883S4EE///4-hydroxy-6-methyl pyr-2-one///4-Hydroxy-6-Methyl-a-pyrone;///6-Methyl-4-hydroxypyran-2-one///55850_FLUKA",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6994384,1674864.125,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.68695068359375, 1509.4388427734375), (55.018749237060547, 3845.90771484375), (56.965621948242188, 1477.509521484375), (65.039543151855469, 53159.88671875), (72.021415710449219, 1403.3602294921875), (75.409957885742188, 1817.4683837890625), (77.52294921875, 1494.1561279296875), (82.913299560546875, 1439.13525390625), (86.007186889648438, 2882.2138671875), (91.054924011230469, 2105.987548828125), (91.764228820800781, 1521.0726318359375), (93.034385681152344, 13894.3291015625), (98.036872863769531, 8346.62890625), (108.93532562255859, 1742.626708984375), (108.96350860595703, 1832.13427734375), (111.04458618164062, 8726.2255859375), (121.0289306640625, 82742.5703125), (121.03944396972656, 8284.1328125), (122.03250122070312, 2822.21044921875), (133.76126098632812, 1617.9271240234375), (136.52366638183594, 1918.0830078125), (140.39028930664062, 1724.01416015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MFGALGYVFGDXIX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00939983961496,"MFGALGYVFGDXIX-UHFFFAOYSA-N",189875,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",0,0,0,{"$nulls":5},189875,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",0,0,0,{"$nulls":5},349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6994384,1674864.125,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.68695068359375, 1509.4388427734375), (55.018749237060547, 3845.90771484375), (56.965621948242188, 1477.509521484375), (65.039543151855469, 53159.88671875), (72.021415710449219, 1403.3602294921875), (75.409957885742188, 1817.4683837890625), (77.52294921875, 1494.1561279296875), (82.913299560546875, 1439.13525390625), (86.007186889648438, 2882.2138671875), (91.054924011230469, 2105.987548828125), (91.764228820800781, 1521.0726318359375), (93.034385681152344, 13894.3291015625), (98.036872863769531, 8346.62890625), (108.93532562255859, 1742.626708984375), (108.96350860595703, 1832.13427734375), (111.04458618164062, 8726.2255859375), (121.0289306640625, 82742.5703125), (121.03944396972656, 8284.1328125), (122.03250122070312, 2822.21044921875), (133.76126098632812, 1617.9271240234375), (136.52366638183594, 1918.0830078125), (140.39028930664062, 1724.01416015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WQGWDDDVZFFDIG-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0225886979557,"WQGWDDDVZFFDIG-UHFFFAOYSA-N",136231,"CHEBI:16164","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16164","A  benzenetriol carrying hydroxy groups at positions 1, 2 and 3.","C6H6O3","HMDB13674","http://www.hmdb.ca/metabolites/HMDB13674",null,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",null,"C01108","http://www.genome.jp/dbget-bin/www_bget?C01108",null,null,"PYROGALLOL",126.031694052,"pyrogallol","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",0,1,0,1057,"http://pubchem.ncbi.nlm.nih.gov/compound/1057","chebi///wikidata///metacyc///hmdb","pyrogallol///benzene-1,2,3-triol///1,2,3-trihydroxybenzene///pyrogallic acid///87-66-1///1,2,3-benzenetriol///Fouramine Brown AP///fourrine PG///fourrine 85///Pyro///Piral///C.I. Oxidation Base 32///fouramine base ap///Benzenetriol///C.I. 76515///1,2,3-Trihydroxybenzen///Benzene, 1,2,3-trihydroxy-///2,3-Dihydroxyphenol///CI Oxidation Base 32///NSC 5035///UNII-01Y4A2QXY0///CCRIS 1940///CHEMBL307145///HSDB 794///CHEBI:16164///1,2,3-Trihydroxybenzen [Czech]///WQGWDDDVZFFDIG-UHFFFAOYSA-N///1,2,3-TRIHYDROXY-BENZENE///EINECS 201-762-9///BRN 0907431///NCGC00091507-01///CI 76515///AI3-00709///DSSTox_CID_5983///DSSTox_RID_77980///DSSTox_GSID_25983///35296-77-6///1,2,3-Trihydroxybenzen (CZECH)///2,2',2\"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]///CAS-87-66-1///GMN///PYG///Pyrogallol polymer///Pyrogallol [NF]///Pyrogallol solution///1,3-Benzenetriol///PYROP///Pyrogallol [NF X]///1,3-Trihydroxybenzen///1,3-Trihydroxybenzene",null,136231,"CHEBI:16164","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16164","A  benzenetriol carrying hydroxy groups at positions 1, 2 and 3.","C6H6O3","HMDB13674","http://www.hmdb.ca/metabolites/HMDB13674",null,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",null,"C01108","http://www.genome.jp/dbget-bin/www_bget?C01108",null,null,"PYROGALLOL",126.031694052,"pyrogallol","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",0,1,0,1057,"http://pubchem.ncbi.nlm.nih.gov/compound/1057","chebi///wikidata///metacyc///hmdb","pyrogallol///benzene-1,2,3-triol///1,2,3-trihydroxybenzene///pyrogallic acid///87-66-1///1,2,3-benzenetriol///Fouramine Brown AP///fourrine PG///fourrine 85///Pyro///Piral///C.I. Oxidation Base 32///fouramine base ap///Benzenetriol///C.I. 76515///1,2,3-Trihydroxybenzen///Benzene, 1,2,3-trihydroxy-///2,3-Dihydroxyphenol///CI Oxidation Base 32///NSC 5035///UNII-01Y4A2QXY0///CCRIS 1940///CHEMBL307145///HSDB 794///CHEBI:16164///1,2,3-Trihydroxybenzen [Czech]///WQGWDDDVZFFDIG-UHFFFAOYSA-N///1,2,3-TRIHYDROXY-BENZENE///EINECS 201-762-9///BRN 0907431///NCGC00091507-01///CI 76515///AI3-00709///DSSTox_CID_5983///DSSTox_RID_77980///DSSTox_GSID_25983///35296-77-6///1,2,3-Trihydroxybenzen (CZECH)///2,2',2\"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]///CAS-87-66-1///GMN///PYG///Pyrogallol polymer///Pyrogallol [NF]///Pyrogallol solution///1,3-Benzenetriol///PYROP///Pyrogallol [NF X]///1,3-Trihydroxybenzen///1,3-Trihydroxybenzene",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6994384,1674864.125,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.68695068359375, 1509.4388427734375), (55.018749237060547, 3845.90771484375), (56.965621948242188, 1477.509521484375), (65.039543151855469, 53159.88671875), (72.021415710449219, 1403.3602294921875), (75.409957885742188, 1817.4683837890625), (77.52294921875, 1494.1561279296875), (82.913299560546875, 1439.13525390625), (86.007186889648438, 2882.2138671875), (91.054924011230469, 2105.987548828125), (91.764228820800781, 1521.0726318359375), (93.034385681152344, 13894.3291015625), (98.036872863769531, 8346.62890625), (108.93532562255859, 1742.626708984375), (108.96350860595703, 1832.13427734375), (111.04458618164062, 8726.2255859375), (121.0289306640625, 82742.5703125), (121.03944396972656, 8284.1328125), (122.03250122070312, 2822.21044921875), (133.76126098632812, 1617.9271240234375), (136.52366638183594, 1918.0830078125), (140.39028930664062, 1724.01416015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GGNQRNBDZQJCCN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0229251680755,"GGNQRNBDZQJCCN-UHFFFAOYSA-N",34729,"CHEBI:16971","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16971","A benzenetriol carrying hydroxy groups at positions 1, 2 and 4.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",null,"C02814","http://www.genome.jp/dbget-bin/www_bget?C02814",null,null,"CPD-8130",126.031694052,"1,2,4-BENZENETRIOL","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",0,1,0,10787,"http://pubchem.ncbi.nlm.nih.gov/compound/10787","chebi///wikidata///metacyc","1,2,4-BENZENETRIOL///1,2,4-Trihydroxybenzene///Benzene-1,2,4-triol///Hydroxyhydroquinone///533-73-3///Hydroxyquinol///Oxyhydroquinone///2,5-Dihydroxyphenol///4-Hydroxycatechol///1,3,4-Benzenetriol///Hydroquinone, hydroxy-///1,3,4-Trihydroxybenzene///Oxyhydrochinon///Oxyhydrochinon [German]///NSC 2818///CCRIS 2987///CHEBI:16971///GGNQRNBDZQJCCN-UHFFFAOYSA-N///EINECS 208-575-1///BRN 2042863///AI3-19361///1,4-Benzenetriol///Benzene-1,4-triol///1,4-Trihydroxybenzene///monohydroxy hydroquinone///AC1L1VXZ///WLN: QR BQ DQ///bmse000831///1,2,4-trihydroxy benzene///AC1Q78MW///ACMC-1B10C///SCHEMBL33527///2-Hydroxy-1,4-hydroquinone///2-Hydroxy-p-benzohydroquinone///KSC270C4D///UNII-173O8B04RD///173401_ALDRICH///CHEMBL3092389///CTK1H0141///NSC2818///173O8B04RD///ZINC388437///NSC-2818///ANW-31724///c0264///CT-052///ZINC00388437///AKOS015889832///AS00200///TRA0047808///AC-12373///AK164434///AN-45655///CJ-03250///KB-09993///LS-32260///OR000528///P155///SC-17701///SY004215///ZB011514///AB1008679///DB-018727///TR-018878///FT-0606254///ST51051808///8-AMINO-1-NAPHTHOL-3,6-SULPHONIC ACID///C02814///K-9683///4-06-00-07338 (Beilstein Handbook Reference)///Q-200056///2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-5-HYDROXY///InChI=1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9///HQN",null,34729,"CHEBI:16971","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16971","A benzenetriol carrying hydroxy groups at positions 1, 2 and 4.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",null,"C02814","http://www.genome.jp/dbget-bin/www_bget?C02814",null,null,"CPD-8130",126.031694052,"1,2,4-BENZENETRIOL","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",0,1,0,10787,"http://pubchem.ncbi.nlm.nih.gov/compound/10787","chebi///wikidata///metacyc","1,2,4-BENZENETRIOL///1,2,4-Trihydroxybenzene///Benzene-1,2,4-triol///Hydroxyhydroquinone///533-73-3///Hydroxyquinol///Oxyhydroquinone///2,5-Dihydroxyphenol///4-Hydroxycatechol///1,3,4-Benzenetriol///Hydroquinone, hydroxy-///1,3,4-Trihydroxybenzene///Oxyhydrochinon///Oxyhydrochinon [German]///NSC 2818///CCRIS 2987///CHEBI:16971///GGNQRNBDZQJCCN-UHFFFAOYSA-N///EINECS 208-575-1///BRN 2042863///AI3-19361///1,4-Benzenetriol///Benzene-1,4-triol///1,4-Trihydroxybenzene///monohydroxy hydroquinone///AC1L1VXZ///WLN: QR BQ DQ///bmse000831///1,2,4-trihydroxy benzene///AC1Q78MW///ACMC-1B10C///SCHEMBL33527///2-Hydroxy-1,4-hydroquinone///2-Hydroxy-p-benzohydroquinone///KSC270C4D///UNII-173O8B04RD///173401_ALDRICH///CHEMBL3092389///CTK1H0141///NSC2818///173O8B04RD///ZINC388437///NSC-2818///ANW-31724///c0264///CT-052///ZINC00388437///AKOS015889832///AS00200///TRA0047808///AC-12373///AK164434///AN-45655///CJ-03250///KB-09993///LS-32260///OR000528///P155///SC-17701///SY004215///ZB011514///AB1008679///DB-018727///TR-018878///FT-0606254///ST51051808///8-AMINO-1-NAPHTHOL-3,6-SULPHONIC ACID///C02814///K-9683///4-06-00-07338 (Beilstein Handbook Reference)///Q-200056///2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-5-HYDROXY///InChI=1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9///HQN",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6994384,1674864.125,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.68695068359375, 1509.4388427734375), (55.018749237060547, 3845.90771484375), (56.965621948242188, 1477.509521484375), (65.039543151855469, 53159.88671875), (72.021415710449219, 1403.3602294921875), (75.409957885742188, 1817.4683837890625), (77.52294921875, 1494.1561279296875), (82.913299560546875, 1439.13525390625), (86.007186889648438, 2882.2138671875), (91.054924011230469, 2105.987548828125), (91.764228820800781, 1521.0726318359375), (93.034385681152344, 13894.3291015625), (98.036872863769531, 8346.62890625), (108.93532562255859, 1742.626708984375), (108.96350860595703, 1832.13427734375), (111.04458618164062, 8726.2255859375), (121.0289306640625, 82742.5703125), (121.03944396972656, 8284.1328125), (122.03250122070312, 2822.21044921875), (133.76126098632812, 1617.9271240234375), (136.52366638183594, 1918.0830078125), (140.39028930664062, 1724.01416015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NPMQEIOINVDLMV-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0129235412358,"NPMQEIOINVDLMV-UHFFFAOYSA-N",82727,"CHEBI:76245","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76245","A member of the class of furans that is 5-methyl-2-methylenefuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",{"$nulls":5},"CPD-10205",126.031694052,"4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",0,1,0,17755065,"http://pubchem.ncbi.nlm.nih.gov/compound/17755065","chebi///metacyc","4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one///4-hydroxy-5-methyl-2-methylene-3(2H)-furanone///SCHEMBL15154876///CHEBI:76245///4-hydroxy-5-methyl-2-methylene-3-furanone///C20718",null,82727,"CHEBI:76245","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76245","A member of the class of furans that is 5-methyl-2-methylenefuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",{"$nulls":5},"CPD-10205",126.031694052,"4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",0,1,0,17755065,"http://pubchem.ncbi.nlm.nih.gov/compound/17755065","chebi///metacyc","4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one///4-hydroxy-5-methyl-2-methylene-3(2H)-furanone///SCHEMBL15154876///CHEBI:76245///4-hydroxy-5-methyl-2-methylene-3-furanone///C20718",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6994384,1674864.125,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.68695068359375, 1509.4388427734375), (55.018749237060547, 3845.90771484375), (56.965621948242188, 1477.509521484375), (65.039543151855469, 53159.88671875), (72.021415710449219, 1403.3602294921875), (75.409957885742188, 1817.4683837890625), (77.52294921875, 1494.1561279296875), (82.913299560546875, 1439.13525390625), (86.007186889648438, 2882.2138671875), (91.054924011230469, 2105.987548828125), (91.764228820800781, 1521.0726318359375), (93.034385681152344, 13894.3291015625), (98.036872863769531, 8346.62890625), (108.93532562255859, 1742.626708984375), (108.96350860595703, 1832.13427734375), (111.04458618164062, 8726.2255859375), (121.0289306640625, 82742.5703125), (121.03944396972656, 8284.1328125), (122.03250122070312, 2822.21044921875), (133.76126098632812, 1617.9271240234375), (136.52366638183594, 1918.0830078125), (140.39028930664062, 1724.01416015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NOEGNKMFWQHSLB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0168220339024,"NOEGNKMFWQHSLB-UHFFFAOYSA-N",82518,"CHEBI:412516","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:412516","A member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo.","C6H6O3","HMDB34355","http://www.hmdb.ca/metabolites/HMDB34355",null,"InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",null,"C11101","http://www.genome.jp/dbget-bin/www_bget?C11101",null,null,"CPD-11572",126.031694052,"5-HYDROXYMETHYLFURFURAL","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",0,1,0,237332,"http://pubchem.ncbi.nlm.nih.gov/compound/237332","chebi///metacyc///hmdb","5-HYDROXYMETHYLFURFURAL///67-47-0///5-Hydroxymethyl-2-furaldehyde///5-(Hydroxymethyl)furfural///5-(hydroxymethyl)furan-2-carbaldehyde///5-(Hydroxymethyl)-2-furaldehyde///Hydroxymethylfurfural///5-(Hydroxymethyl)-2-furfural///5-Oxymethylfurfurole///5-Hydroxymethylfuraldehyde///Hydroxymethylfurfurole///5-Hydroxymethylfuran-2-aldehyde///Hydroxymethylfurfuraldehyde///Hydroxymethylfurfuralaldehyde///2-Hydroxymethyl-5-furfural///5-Hydroxymethylfurfuraldehyde///5-(Hydroxymethyl)-2-furancarbonal///5-(Hydroxymethyl)-2-furfuraldehyde///5-Hydroxymethyl-2-formylfuran///2-Furaldehyde, 5-(hydroxymethyl)-///2-Furancarboxaldehyde, 5-(hydroxymethyl)-///5-Hydroxymethyl-2-furancarboxaldehyde///HMF///5-(Hydroxymethyl)-2-furancarboxaldehyde///5-Hydroxymethyl-2-furfural///5-(Hyddroxymethyl)furfurole///5-HMF///5-HYDROXYMETHYL-FURFURAL///CHEBI:412516///5-(Hydroxymethyl)furan-2-aldehyde///5-Hydroxymethyl-2-furancarbaldehyde///NSC 40738///5-(Hydroxymethyl)furfurole///C6H6O3///CCRIS 3160///NOEGNKMFWQHSLB-UHFFFAOYSA-N///EINECS 200-654-9///MFCD00003234///5-(Hydroxymethyl)furan-2-carboxaldehyde///BRN 0110889///ST056380///DSSTox_CID_10428///DSSTox_RID_78848///DSSTox_GSID_30428///5-hydroxymethyl furfural///5-(HYDROXYMETHYL)FURFURAL,98%///CAS-67-47-0///5-formylfurfuryl alcohol///AC1L5YKE///5-hydroxy methyl furfural",null,82518,"CHEBI:412516","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:412516","A member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo.","C6H6O3","HMDB34355","http://www.hmdb.ca/metabolites/HMDB34355",null,"InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",null,"C11101","http://www.genome.jp/dbget-bin/www_bget?C11101",null,null,"CPD-11572",126.031694052,"5-HYDROXYMETHYLFURFURAL","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",0,1,0,237332,"http://pubchem.ncbi.nlm.nih.gov/compound/237332","chebi///metacyc///hmdb","5-HYDROXYMETHYLFURFURAL///67-47-0///5-Hydroxymethyl-2-furaldehyde///5-(Hydroxymethyl)furfural///5-(hydroxymethyl)furan-2-carbaldehyde///5-(Hydroxymethyl)-2-furaldehyde///Hydroxymethylfurfural///5-(Hydroxymethyl)-2-furfural///5-Oxymethylfurfurole///5-Hydroxymethylfuraldehyde///Hydroxymethylfurfurole///5-Hydroxymethylfuran-2-aldehyde///Hydroxymethylfurfuraldehyde///Hydroxymethylfurfuralaldehyde///2-Hydroxymethyl-5-furfural///5-Hydroxymethylfurfuraldehyde///5-(Hydroxymethyl)-2-furancarbonal///5-(Hydroxymethyl)-2-furfuraldehyde///5-Hydroxymethyl-2-formylfuran///2-Furaldehyde, 5-(hydroxymethyl)-///2-Furancarboxaldehyde, 5-(hydroxymethyl)-///5-Hydroxymethyl-2-furancarboxaldehyde///HMF///5-(Hydroxymethyl)-2-furancarboxaldehyde///5-Hydroxymethyl-2-furfural///5-(Hyddroxymethyl)furfurole///5-HMF///5-HYDROXYMETHYL-FURFURAL///CHEBI:412516///5-(Hydroxymethyl)furan-2-aldehyde///5-Hydroxymethyl-2-furancarbaldehyde///NSC 40738///5-(Hydroxymethyl)furfurole///C6H6O3///CCRIS 3160///NOEGNKMFWQHSLB-UHFFFAOYSA-N///EINECS 200-654-9///MFCD00003234///5-(Hydroxymethyl)furan-2-carboxaldehyde///BRN 0110889///ST056380///DSSTox_CID_10428///DSSTox_RID_78848///DSSTox_GSID_30428///5-hydroxymethyl furfural///5-(HYDROXYMETHYL)FURFURAL,98%///CAS-67-47-0///5-formylfurfuryl alcohol///AC1L5YKE///5-hydroxy methyl furfural",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6994384,1674864.125,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.68695068359375, 1509.4388427734375), (55.018749237060547, 3845.90771484375), (56.965621948242188, 1477.509521484375), (65.039543151855469, 53159.88671875), (72.021415710449219, 1403.3602294921875), (75.409957885742188, 1817.4683837890625), (77.52294921875, 1494.1561279296875), (82.913299560546875, 1439.13525390625), (86.007186889648438, 2882.2138671875), (91.054924011230469, 2105.987548828125), (91.764228820800781, 1521.0726318359375), (93.034385681152344, 13894.3291015625), (98.036872863769531, 8346.62890625), (108.93532562255859, 1742.626708984375), (108.96350860595703, 1832.13427734375), (111.04458618164062, 8726.2255859375), (121.0289306640625, 82742.5703125), (121.03944396972656, 8284.1328125), (122.03250122070312, 2822.21044921875), (133.76126098632812, 1617.9271240234375), (136.52366638183594, 1918.0830078125), (140.39028930664062, 1724.01416015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HDJLSECJEQSPKW-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00521782401626,"HDJLSECJEQSPKW-UHFFFAOYSA-N",40361,{"$nulls":3},"C6H6O3","HMDB29750","http://www.hmdb.ca/metabolites/HMDB29750",null,"InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Methyl 2-furoate","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",0,1,0,11902,"http://pubchem.ncbi.nlm.nih.gov/compound/11902","hmdb","Methyl 2-furoate///Methyl furan-2-carboxylate///611-13-2///Methyl pyromucate///Methyl 2-furancarboxylate///METHYL FUROATE///2-Furancarboxylic acid, methyl ester///2-(Methoxycarbonyl)furan///Pyromucic acid methyl ester///2-FUROIC ACID, METHYL ESTER///Methyl 2-furylcarboxylate///NSC 35551///Furoic acid, methyl ester///UNII-O9A8D29YDE///2-Furoic acid methyl ester///FEMA No. 2703///CCRIS 2158///Furancarboxylic acid, methyl ester///HDJLSECJEQSPKW-UHFFFAOYSA-N///EINECS 210-254-6///furan-2-carboxylic acid methyl ester///SBB059585///BRN 0111110///AI3-23585///1334-76-5///PubChem7090///Methyl .alpha.-furoate///Furoic acid methyl ester///ACMC-1BVH2///WLN: T5OJ BVO1///AC1L1YE9///O9A8D29YDE///KSC493E6P///SCHEMBL363937///W270318_ALDRICH///furan-2-carboxylic acid methyl///129852_ALDRICH///48050_FLUKA///CTK3J3267///ZINC388192///NSC35551///2-Furancarboxylic Acid Methyl Ester///2-furan carboxylic acid methyl ester///ANW-75614///MFCD00003236///NSC-35551///STK397389///ZINC00388192///AKOS000120062///CS11606///LS-2926///MCULE-5445948487///RL04304///RP19666///TRA0032626///TRA0065124///VZ32543///AJ-20482///AK-73007///AN-21620///BC218745///BR-73007///HE000442///KB-86363///M650///ZB011347///Furan-.alpha.-carboxylic acid methyl ester///DB-003714///KB-114546///ST2413494///TR-021059///AM20100488///F0075///FT-0612467///ST50715784///M-6041///5-18-06-00103 (Beilstein Handbook Reference)///I14-1083///Q-100703///T6992931///I14-13671///I14-21911///I14-23319///UNII-WS10TS94NA component HDJLSECJEQSPKW-UHFFFAOYSA-N",null,40361,{"$nulls":3},"C6H6O3","HMDB29750","http://www.hmdb.ca/metabolites/HMDB29750",null,"InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Methyl 2-furoate","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",0,1,0,11902,"http://pubchem.ncbi.nlm.nih.gov/compound/11902","hmdb","Methyl 2-furoate///Methyl furan-2-carboxylate///611-13-2///Methyl pyromucate///Methyl 2-furancarboxylate///METHYL FUROATE///2-Furancarboxylic acid, methyl ester///2-(Methoxycarbonyl)furan///Pyromucic acid methyl ester///2-FUROIC ACID, METHYL ESTER///Methyl 2-furylcarboxylate///NSC 35551///Furoic acid, methyl ester///UNII-O9A8D29YDE///2-Furoic acid methyl ester///FEMA No. 2703///CCRIS 2158///Furancarboxylic acid, methyl ester///HDJLSECJEQSPKW-UHFFFAOYSA-N///EINECS 210-254-6///furan-2-carboxylic acid methyl ester///SBB059585///BRN 0111110///AI3-23585///1334-76-5///PubChem7090///Methyl .alpha.-furoate///Furoic acid methyl ester///ACMC-1BVH2///WLN: T5OJ BVO1///AC1L1YE9///O9A8D29YDE///KSC493E6P///SCHEMBL363937///W270318_ALDRICH///furan-2-carboxylic acid methyl///129852_ALDRICH///48050_FLUKA///CTK3J3267///ZINC388192///NSC35551///2-Furancarboxylic Acid Methyl Ester///2-furan carboxylic acid methyl ester///ANW-75614///MFCD00003236///NSC-35551///STK397389///ZINC00388192///AKOS000120062///CS11606///LS-2926///MCULE-5445948487///RL04304///RP19666///TRA0032626///TRA0065124///VZ32543///AJ-20482///AK-73007///AN-21620///BC218745///BR-73007///HE000442///KB-86363///M650///ZB011347///Furan-.alpha.-carboxylic acid methyl ester///DB-003714///KB-114546///ST2413494///TR-021059///AM20100488///F0075///FT-0612467///ST50715784///M-6041///5-18-06-00103 (Beilstein Handbook Reference)///I14-1083///Q-100703///T6992931///I14-13671///I14-21911///I14-23319///UNII-WS10TS94NA component HDJLSECJEQSPKW-UHFFFAOYSA-N",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6994384,1674864.125,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.68695068359375, 1509.4388427734375), (55.018749237060547, 3845.90771484375), (56.965621948242188, 1477.509521484375), (65.039543151855469, 53159.88671875), (72.021415710449219, 1403.3602294921875), (75.409957885742188, 1817.4683837890625), (77.52294921875, 1494.1561279296875), (82.913299560546875, 1439.13525390625), (86.007186889648438, 2882.2138671875), (91.054924011230469, 2105.987548828125), (91.764228820800781, 1521.0726318359375), (93.034385681152344, 13894.3291015625), (98.036872863769531, 8346.62890625), (108.93532562255859, 1742.626708984375), (108.96350860595703, 1832.13427734375), (111.04458618164062, 8726.2255859375), (121.0289306640625, 82742.5703125), (121.03944396972656, 8284.1328125), (122.03250122070312, 2822.21044921875), (133.76126098632812, 1617.9271240234375), (136.52366638183594, 1918.0830078125), (140.39028930664062, 1724.01416015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IZYQYTLECIJWMX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0206810280739,"IZYQYTLECIJWMX-UHFFFAOYSA-N",52808,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",{"$nulls":5},"CPD-9735",126.031694052,"2-oxohexa-4,5-cyclopropyl-5-enoate","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",0,1,0,25200910,"http://pubchem.ncbi.nlm.nih.gov/compound/25200910","metacyc","2-oxohexa-4,5-cyclopropyl-5-enoate///2-keto-4,5-cyclopropylhex-5-enoate///2-(2-methylidenecyclopropyl)-2-oxoacetate",null,52808,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",{"$nulls":5},"CPD-9735",126.031694052,"2-oxohexa-4,5-cyclopropyl-5-enoate","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",0,1,0,25200910,"http://pubchem.ncbi.nlm.nih.gov/compound/25200910","metacyc","2-oxohexa-4,5-cyclopropyl-5-enoate///2-keto-4,5-cyclopropylhex-5-enoate///2-(2-methylidenecyclopropyl)-2-oxoacetate",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6994384,1674864.125,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.68695068359375, 1509.4388427734375), (55.018749237060547, 3845.90771484375), (56.965621948242188, 1477.509521484375), (65.039543151855469, 53159.88671875), (72.021415710449219, 1403.3602294921875), (75.409957885742188, 1817.4683837890625), (77.52294921875, 1494.1561279296875), (82.913299560546875, 1439.13525390625), (86.007186889648438, 2882.2138671875), (91.054924011230469, 2105.987548828125), (91.764228820800781, 1521.0726318359375), (93.034385681152344, 13894.3291015625), (98.036872863769531, 8346.62890625), (108.93532562255859, 1742.626708984375), (108.96350860595703, 1832.13427734375), (111.04458618164062, 8726.2255859375), (121.0289306640625, 82742.5703125), (121.03944396972656, 8284.1328125), (122.03250122070312, 2822.21044921875), (133.76126098632812, 1617.9271240234375), (136.52366638183594, 1918.0830078125), (140.39028930664062, 1724.01416015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QCDYQQDYXPDABM-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0231635296475,"QCDYQQDYXPDABM-UHFFFAOYSA-N",98786,"CHEBI:16204","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16204","A benzenetriol with hydroxy groups at position 1, 3 and 5.","C6H6O3","HMDB13675","http://www.hmdb.ca/metabolites/HMDB13675",null,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",null,"c02183","http://www.genome.jp/dbget-bin/www_bget?c02183",null,null,"CPD-16",126.031694052,"phloroglucinol","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",0,1,0,359,"http://pubchem.ncbi.nlm.nih.gov/compound/359","chebi///wikidata///metacyc///hmdb","phloroglucinol///1,3,5-trihydroxybenzene///Benzene-1,3,5-triol///108-73-6///1,3,5-benzenetriol///Phloroglucine///Phloroglucin///Spasfon-Lyoc///Benzene-s-triol///s-Trihydroxybenzene///5-Hydroxyresorcinol///Benzene, trihydroxy///sym-Trihydroxybenzene///3,5-Dihydroxyphenol///5-Oxyresorcinol///Dilospan S///Floroglucin///Floroglucinol///1,3,5-THB///5-Oxyresorcinolphloroglucin///1,3,5-Trihydroxycyclohexatriene///5-Benzenetriol///1,3,5-Triol///Benzene, 1,3,5-trihydroxy-///Floroglucin [Czech]///Phloroglucinol (JAN)///Floroglucinol [Czech]///Phloroglucinol anhydrous///UNII-DHD7FFG6YS///NSC 1572///Phloroglucinol, anhydrous///CCRIS 4147///CHEMBL473159///CHEBI:16204///QCDYQQDYXPDABM-UHFFFAOYSA-N///EINECS 203-611-2///BRN 1341907///AI3-08848///626-71-1///NCGC00166270-01///1,5-Benzenetriol///Dilospan S (TN)///PubChem2603///Phloroglucinol [BAN]///1,3,5-benzenetrioe///1,5-Trihydroxybenzene///1,5-Triol///DHD7FFG6YS///AC1Q1GOU///1,2,5-trihydroxybenzene",null,98786,"CHEBI:16204","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16204","A benzenetriol with hydroxy groups at position 1, 3 and 5.","C6H6O3","HMDB13675","http://www.hmdb.ca/metabolites/HMDB13675",null,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",null,"c02183","http://www.genome.jp/dbget-bin/www_bget?c02183",null,null,"CPD-16",126.031694052,"phloroglucinol","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",0,1,0,359,"http://pubchem.ncbi.nlm.nih.gov/compound/359","chebi///wikidata///metacyc///hmdb","phloroglucinol///1,3,5-trihydroxybenzene///Benzene-1,3,5-triol///108-73-6///1,3,5-benzenetriol///Phloroglucine///Phloroglucin///Spasfon-Lyoc///Benzene-s-triol///s-Trihydroxybenzene///5-Hydroxyresorcinol///Benzene, trihydroxy///sym-Trihydroxybenzene///3,5-Dihydroxyphenol///5-Oxyresorcinol///Dilospan S///Floroglucin///Floroglucinol///1,3,5-THB///5-Oxyresorcinolphloroglucin///1,3,5-Trihydroxycyclohexatriene///5-Benzenetriol///1,3,5-Triol///Benzene, 1,3,5-trihydroxy-///Floroglucin [Czech]///Phloroglucinol (JAN)///Floroglucinol [Czech]///Phloroglucinol anhydrous///UNII-DHD7FFG6YS///NSC 1572///Phloroglucinol, anhydrous///CCRIS 4147///CHEMBL473159///CHEBI:16204///QCDYQQDYXPDABM-UHFFFAOYSA-N///EINECS 203-611-2///BRN 1341907///AI3-08848///626-71-1///NCGC00166270-01///1,5-Benzenetriol///Dilospan S (TN)///PubChem2603///Phloroglucinol [BAN]///1,3,5-benzenetrioe///1,5-Trihydroxybenzene///1,5-Triol///DHD7FFG6YS///AC1Q1GOU///1,2,5-trihydroxybenzene",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6994384,1674864.125,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.68695068359375, 1509.4388427734375), (55.018749237060547, 3845.90771484375), (56.965621948242188, 1477.509521484375), (65.039543151855469, 53159.88671875), (72.021415710449219, 1403.3602294921875), (75.409957885742188, 1817.4683837890625), (77.52294921875, 1494.1561279296875), (82.913299560546875, 1439.13525390625), (86.007186889648438, 2882.2138671875), (91.054924011230469, 2105.987548828125), (91.764228820800781, 1521.0726318359375), (93.034385681152344, 13894.3291015625), (98.036872863769531, 8346.62890625), (108.93532562255859, 1742.626708984375), (108.96350860595703, 1832.13427734375), (111.04458618164062, 8726.2255859375), (121.0289306640625, 82742.5703125), (121.03944396972656, 8284.1328125), (122.03250122070312, 2822.21044921875), (133.76126098632812, 1617.9271240234375), (136.52366638183594, 1918.0830078125), (140.39028930664062, 1724.01416015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OVOCLWJUABOAPL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.012002800949,"OVOCLWJUABOAPL-UHFFFAOYSA-N",90585,"CHEBI:89918","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89918",null,"C6H6O3","HMDB59735","http://www.hmdb.ca/metabolites/HMDB59735",null,"InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"5-methyl-2-furoic acid","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",0,1,0,74710,"http://pubchem.ncbi.nlm.nih.gov/compound/74710","chebi///hmdb","5-methyl-2-furoic acid///5-methylfuran-2-carboxylic acid///1917-15-3///5-Methyl-furan-2-carboxylic acid///5-Methyl-2-furancarboxylic acid///5-Methylfuran-2-carboxylicacid///2-Furancarboxylic acid, 5-methyl-///MFCD00092359///ST082328///DSSTox_CID_1627///DSSTox_RID_76243///DSSTox_GSID_21627///CAS-1917-15-3///5-Methylpyromucic acid///Enamine_005593///AC1L2MHP///AC1Q2QTC///AC1Q2MO1///SCHEMBL143244///UNII-3J3M51P3V4///CHEMBL3183624///CHEBI:89918///CTK4E0771///ZINC62699///5-methyl-2-furanecarboxylic acid///2-Furancarboxylic acid,5-methyl-///5-Methyl furan-2-carboxylic acid///OVOCLWJUABOAPL-UHFFFAOYSA-N///3J3M51P3V4///HMS1409O05///ACN-S001660///ACT08259///NSC35552///Tox21_202200///Tox21_302827///ANW-49980///AR-1G8869///CM-992///GEO-01824///NSC-35552///RW3784///SBB005609///STK397467///AKOS000295878///CS19440///MCULE-6590848957///QC-3303///RS-0369///TRA0067380///VZ30481",null,90585,"CHEBI:89918","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89918",null,"C6H6O3","HMDB59735","http://www.hmdb.ca/metabolites/HMDB59735",null,"InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"5-methyl-2-furoic acid","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",0,1,0,74710,"http://pubchem.ncbi.nlm.nih.gov/compound/74710","chebi///hmdb","5-methyl-2-furoic acid///5-methylfuran-2-carboxylic acid///1917-15-3///5-Methyl-furan-2-carboxylic acid///5-Methyl-2-furancarboxylic acid///5-Methylfuran-2-carboxylicacid///2-Furancarboxylic acid, 5-methyl-///MFCD00092359///ST082328///DSSTox_CID_1627///DSSTox_RID_76243///DSSTox_GSID_21627///CAS-1917-15-3///5-Methylpyromucic acid///Enamine_005593///AC1L2MHP///AC1Q2QTC///AC1Q2MO1///SCHEMBL143244///UNII-3J3M51P3V4///CHEMBL3183624///CHEBI:89918///CTK4E0771///ZINC62699///5-methyl-2-furanecarboxylic acid///2-Furancarboxylic acid,5-methyl-///5-Methyl furan-2-carboxylic acid///OVOCLWJUABOAPL-UHFFFAOYSA-N///3J3M51P3V4///HMS1409O05///ACN-S001660///ACT08259///NSC35552///Tox21_202200///Tox21_302827///ANW-49980///AR-1G8869///CM-992///GEO-01824///NSC-35552///RW3784///SBB005609///STK397467///AKOS000295878///CS19440///MCULE-6590848957///QC-3303///RS-0369///TRA0067380///VZ30481",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6994384,1674864.125,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.68695068359375, 1509.4388427734375), (55.018749237060547, 3845.90771484375), (56.965621948242188, 1477.509521484375), (65.039543151855469, 53159.88671875), (72.021415710449219, 1403.3602294921875), (75.409957885742188, 1817.4683837890625), (77.52294921875, 1494.1561279296875), (82.913299560546875, 1439.13525390625), (86.007186889648438, 2882.2138671875), (91.054924011230469, 2105.987548828125), (91.764228820800781, 1521.0726318359375), (93.034385681152344, 13894.3291015625), (98.036872863769531, 8346.62890625), (108.93532562255859, 1742.626708984375), (108.96350860595703, 1832.13427734375), (111.04458618164062, 8726.2255859375), (121.0289306640625, 82742.5703125), (121.03944396972656, 8284.1328125), (122.03250122070312, 2822.21044921875), (133.76126098632812, 1617.9271240234375), (136.52366638183594, 1918.0830078125), (140.39028930664062, 1724.01416015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LCOGJKFAVXDKBI-PHDIDXHHSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0059614957335,"LCOGJKFAVXDKBI-PHDIDXHHSA-N",66446,"CHEBI:32577","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32577",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",{"$nulls":6},126.031694052,"isolevoglucosenone","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2","LCOGJKFAVXDKBI-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",0,1,0,5460915,"http://pubchem.ncbi.nlm.nih.gov/compound/5460915","chebi","isolevoglucosenone///(1R,5R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one///1,6-anhydro-2,3-dideoxy-beta-D-glycero-hex-2-enopyranos-4-ulose///AC1NUTWE///SCHEMBL489017///CHEBI:32577///ZINC22061529///HE259691///6,8-Dioxabicyclo3.2.1oct-3-en-2-one, -///6,8-DIOXABICYCLO[3.2.1]OCT-3-EN-2-ONE,(1R,5R)-///33647-85-7",null,66446,"CHEBI:32577","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32577",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",{"$nulls":6},126.031694052,"isolevoglucosenone","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2","LCOGJKFAVXDKBI-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",0,1,0,5460915,"http://pubchem.ncbi.nlm.nih.gov/compound/5460915","chebi","isolevoglucosenone///(1R,5R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one///1,6-anhydro-2,3-dideoxy-beta-D-glycero-hex-2-enopyranos-4-ulose///AC1NUTWE///SCHEMBL489017///CHEBI:32577///ZINC22061529///HE259691///6,8-Dioxabicyclo3.2.1oct-3-en-2-one, -///6,8-DIOXABICYCLO[3.2.1]OCT-3-EN-2-ONE,(1R,5R)-///33647-85-7",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6994384,1674864.125,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.68695068359375, 1509.4388427734375), (55.018749237060547, 3845.90771484375), (56.965621948242188, 1477.509521484375), (65.039543151855469, 53159.88671875), (72.021415710449219, 1403.3602294921875), (75.409957885742188, 1817.4683837890625), (77.52294921875, 1494.1561279296875), (82.913299560546875, 1439.13525390625), (86.007186889648438, 2882.2138671875), (91.054924011230469, 2105.987548828125), (91.764228820800781, 1521.0726318359375), (93.034385681152344, 13894.3291015625), (98.036872863769531, 8346.62890625), (108.93532562255859, 1742.626708984375), (108.96350860595703, 1832.13427734375), (111.04458618164062, 8726.2255859375), (121.0289306640625, 82742.5703125), (121.03944396972656, 8284.1328125), (122.03250122070312, 2822.21044921875), (133.76126098632812, 1617.9271240234375), (136.52366638183594, 1918.0830078125), (140.39028930664062, 1724.01416015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QNXPRMJHYUHYKW-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0100161278535,"QNXPRMJHYUHYKW-UHFFFAOYSA-N",101655,"CHEBI:76246","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76246","An alpha-diketone that is the 3,4-diketo derivative of 2-methyl-5-methylenefuran.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"CHEBI:76246","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N",0,1,0,72193704,"http://pubchem.ncbi.nlm.nih.gov/compound/72193704","chebi","CHEBI:76246///2-methyl-5-methylenefuran-3,4(2H,5H)-dione",null,101655,"CHEBI:76246","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76246","An alpha-diketone that is the 3,4-diketo derivative of 2-methyl-5-methylenefuran.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"CHEBI:76246","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N",0,1,0,72193704,"http://pubchem.ncbi.nlm.nih.gov/compound/72193704","chebi","CHEBI:76246///2-methyl-5-methylenefuran-3,4(2H,5H)-dione",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
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[149,6.6842216,1271324.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.620563507080078, 1381.7645263671875), (55.791336059570312, 1758.0771484375), (56.406021118164062, 1444.6053466796875), (65.03936767578125, 12121.9443359375), (65.321762084960938, 1606.5692138671875), (79.23565673828125, 1592.2991943359375), (83.367652893066406, 1944.6015625), (86.006866455078125, 3234.86328125), (91.054634094238281, 1985.5792236328125), (93.034004211425781, 4048.25390625), (97.515541076660156, 1709.880859375), (99.130401611328125, 1984.6661376953125), (104.46901702880859, 1493.00927734375), (107.08563995361328, 1955.9949951171875), (111.61785125732422, 1887.322021484375), (121.02877044677734, 59141.96875), (121.03849029541016, 2394.27587890625), (124.01506042480469, 1765.1419677734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_LGRFSURHDFAFJT-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.015871760879,"LGRFSURHDFAFJT-UHFFFAOYSA-N",67476,"CHEBI:36605","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36605","The cyclic dicarboxylic anhydride that is the anhydride of phthalic acid.","C8H4O3",{"$nulls":3},"InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",{"$nulls":6},148.016043988,"PHTHALIC ANHYDRIDE","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",0,1,0,6811,"http://pubchem.ncbi.nlm.nih.gov/compound/6811","chebi///wikidata","PHTHALIC ANHYDRIDE///Isobenzofuran-1,3-dione///1,3-Isobenzofurandione///85-44-9///1,3-Dioxophthalan///1,3-Phthalandione///2-Benzofuran-1,3-dione///Phthalsaeureanhydrid///Phthalic acid anhydride///o-Phthalic acid anhydride///Phthalandione///Retarder esen///Retarder AK///Retarder PD///Vulkalent B/C///ESEN///1,2-Benzenedicarboxylic acid anhydride///Anidride ftalica///Ftaalzuuranhydride///Ftalowy bezwodnik///Anhydride phtalique///1,2-Benzenedicarboxylic anhydride///Ftalanhydrid///phtalic anhydride///Vulkalent B///NCI-C03601///Wiltrol P///RCRA waste number U190///TGL 6525///Ftalanhydrid [Czech]///CHEBI:36605///Anhydrid kyseliny ftalove///NSC 10431///Ftaalzuuranhydride [Dutch]///RCRA waste no. U190///UNII-UVL263I5BJ///1,3-dihydro-2-benzofuran-1,3-dione///Anidride ftalica [Italian]///Ftalowy bezwodnik [Polish]///Phthalic anhydride (molten)///Anhydride phtalique [French]///Isobenzofuran, 1,3-dihydro-1,3-dioxo-///Phthalsaeureanhydrid [German]///CCRIS 519///1,3-Isobenzofurandione,oxidized///HSDB 4012///Anhydrid kyseliny ftalove [Czech]///LGRFSURHDFAFJT-UHFFFAOYSA-N///EINECS 201-607-5///UN2214",null,67476,"CHEBI:36605","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36605","The cyclic dicarboxylic anhydride that is the anhydride of phthalic acid.","C8H4O3",{"$nulls":3},"InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",{"$nulls":6},148.016043988,"PHTHALIC ANHYDRIDE","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",0,1,0,6811,"http://pubchem.ncbi.nlm.nih.gov/compound/6811","chebi///wikidata","PHTHALIC ANHYDRIDE///Isobenzofuran-1,3-dione///1,3-Isobenzofurandione///85-44-9///1,3-Dioxophthalan///1,3-Phthalandione///2-Benzofuran-1,3-dione///Phthalsaeureanhydrid///Phthalic acid anhydride///o-Phthalic acid anhydride///Phthalandione///Retarder esen///Retarder AK///Retarder PD///Vulkalent B/C///ESEN///1,2-Benzenedicarboxylic acid anhydride///Anidride ftalica///Ftaalzuuranhydride///Ftalowy bezwodnik///Anhydride phtalique///1,2-Benzenedicarboxylic anhydride///Ftalanhydrid///phtalic anhydride///Vulkalent B///NCI-C03601///Wiltrol P///RCRA waste number U190///TGL 6525///Ftalanhydrid [Czech]///CHEBI:36605///Anhydrid kyseliny ftalove///NSC 10431///Ftaalzuuranhydride [Dutch]///RCRA waste no. U190///UNII-UVL263I5BJ///1,3-dihydro-2-benzofuran-1,3-dione///Anidride ftalica [Italian]///Ftalowy bezwodnik [Polish]///Phthalic anhydride (molten)///Anhydride phtalique [French]///Isobenzofuran, 1,3-dihydro-1,3-dioxo-///Phthalsaeureanhydrid [German]///CCRIS 519///1,3-Isobenzofurandione,oxidized///HSDB 4012///Anhydrid kyseliny ftalove [Czech]///LGRFSURHDFAFJT-UHFFFAOYSA-N///EINECS 201-607-5///UN2214",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6842216,1271324.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.620563507080078, 1381.7645263671875), (55.791336059570312, 1758.0771484375), (56.406021118164062, 1444.6053466796875), (65.03936767578125, 12121.9443359375), (65.321762084960938, 1606.5692138671875), (79.23565673828125, 1592.2991943359375), (83.367652893066406, 1944.6015625), (86.006866455078125, 3234.86328125), (91.054634094238281, 1985.5792236328125), (93.034004211425781, 4048.25390625), (97.515541076660156, 1709.880859375), (99.130401611328125, 1984.6661376953125), (104.46901702880859, 1493.00927734375), (107.08563995361328, 1955.9949951171875), (111.61785125732422, 1887.322021484375), (121.02877044677734, 59141.96875), (121.03849029541016, 2394.27587890625), (124.01506042480469, 1765.1419677734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OSOUNOBYRMOXQQ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00224544778735,"OSOUNOBYRMOXQQ-UHFFFAOYSA-N",89864,{"$nulls":3},"C7H7Cl",{"$nulls":3},"InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N",{"$nulls":5},"CPD-10654",126.023627904,"3-Chlorotoluene","InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N","InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N",0,1,0,7931,"http://pubchem.ncbi.nlm.nih.gov/compound/7931","metacyc","3-Chlorotoluene///1-Chloro-3-methylbenzene///M-CHLOROTOLUENE///108-41-8///m-Tolyl chloride///Benzene, 1-chloro-3-methyl-///3-Chloro-1-methylbenzene///Toluene, m-chloro-///1-Methyl-3-chlorobenzene///meta-Chlorotoluene///OSOUNOBYRMOXQQ-UHFFFAOYSA-N///NSC 8767///m-Toluylchloride///PubChem3678///ACMC-1BYRH///AC1L1PVR///TOLUENE,3-CHLORO///1-Chloro-5-methylbenzene///DSSTox_CID_7852///1-chloro-3-methyl-benzene///AC1Q2QN6///3-METHYLCHLOROBENZENE///DSSTox_RID_78590///CHLOROTOLUENE (3-)///DSSTox_GSID_27852///SCHEMBL12595///Toluene, m-chloro- (8CI)///1-chloranyl-3-methyl-benzene///KSC491K8D///UNII-5K8172K9TT///138509_ALDRICH///36696_RIEDEL///PARAGOS 530095///SCHEMBL4699111///CHEMBL1797289///36696_FLUKA///CTK3J1581///NSC8767///5K8172K9TT///METHYL, (3-CHLOROPHENYL)-///NSC-8767///ZINC1648222///EINECS 203-580-5///Tox21_300922///ANW-15939///AR-1F2807///ZINC01648222///AKOS000120610///AS02842///MCULE-9550807032",null,89864,{"$nulls":3},"C7H7Cl",{"$nulls":3},"InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N",{"$nulls":5},"CPD-10654",126.023627904,"3-Chlorotoluene","InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N","InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N",0,1,0,7931,"http://pubchem.ncbi.nlm.nih.gov/compound/7931","metacyc","3-Chlorotoluene///1-Chloro-3-methylbenzene///M-CHLOROTOLUENE///108-41-8///m-Tolyl chloride///Benzene, 1-chloro-3-methyl-///3-Chloro-1-methylbenzene///Toluene, m-chloro-///1-Methyl-3-chlorobenzene///meta-Chlorotoluene///OSOUNOBYRMOXQQ-UHFFFAOYSA-N///NSC 8767///m-Toluylchloride///PubChem3678///ACMC-1BYRH///AC1L1PVR///TOLUENE,3-CHLORO///1-Chloro-5-methylbenzene///DSSTox_CID_7852///1-chloro-3-methyl-benzene///AC1Q2QN6///3-METHYLCHLOROBENZENE///DSSTox_RID_78590///CHLOROTOLUENE (3-)///DSSTox_GSID_27852///SCHEMBL12595///Toluene, m-chloro- (8CI)///1-chloranyl-3-methyl-benzene///KSC491K8D///UNII-5K8172K9TT///138509_ALDRICH///36696_RIEDEL///PARAGOS 530095///SCHEMBL4699111///CHEMBL1797289///36696_FLUKA///CTK3J1581///NSC8767///5K8172K9TT///METHYL, (3-CHLOROPHENYL)-///NSC-8767///ZINC1648222///EINECS 203-580-5///Tox21_300922///ANW-15939///AR-1F2807///ZINC01648222///AKOS000120610///AS02842///MCULE-9550807032",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6842216,1271324.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.620563507080078, 1381.7645263671875), (55.791336059570312, 1758.0771484375), (56.406021118164062, 1444.6053466796875), (65.03936767578125, 12121.9443359375), (65.321762084960938, 1606.5692138671875), (79.23565673828125, 1592.2991943359375), (83.367652893066406, 1944.6015625), (86.006866455078125, 3234.86328125), (91.054634094238281, 1985.5792236328125), (93.034004211425781, 4048.25390625), (97.515541076660156, 1709.880859375), (99.130401611328125, 1984.6661376953125), (104.46901702880859, 1493.00927734375), (107.08563995361328, 1955.9949951171875), (111.61785125732422, 1887.322021484375), (121.02877044677734, 59141.96875), (121.03849029541016, 2394.27587890625), (124.01506042480469, 1765.1419677734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KCXMKQUNVWSEMD-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00374114606372,"KCXMKQUNVWSEMD-UHFFFAOYSA-N",60115,"CHEBI:615597","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:615597","A member of the class of  benzyl chlorides that is toluene substituted on the alpha-carbon with chlorine.","C7H7Cl","HMDB59882","http://www.hmdb.ca/metabolites/HMDB59882",null,"InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","KCXMKQUNVWSEMD-UHFFFAOYSA-N",null,"C19167","http://www.genome.jp/dbget-bin/www_bget?C19167",{"$nulls":3},126.023627904,"BENZYL CHLORIDE","InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","KCXMKQUNVWSEMD-UHFFFAOYSA-N","InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","KCXMKQUNVWSEMD-UHFFFAOYSA-N",0,1,0,7503,"http://pubchem.ncbi.nlm.nih.gov/compound/7503","chebi///wikidata///hmdb","BENZYL CHLORIDE///(Chloromethyl)benzene///100-44-7///Benzylchloride///Chloromethylbenzene///alpha-Chlorotoluene///Benzene, (chloromethyl)-///Benzylchlorid///Tolyl chloride///Chlorophenylmethane///Chlorure de benzyle///CHLOROTOLUENE///Toluene, ar-chloro-///Benzene, chloromethyl-///benzyl-chloride///NCI-C06360///RCRA waste number P028///chloromethyl-benzene///Oxsol 10///.alpha.-Chlorotoluene///.omega.-Chlorotoluene///Benzile (cloruro di)///Benzyle (chlorure de)///Benzylchlorid [German]///Toluene, alpha-chloro-///NSC 8043///RCRA waste no. P028///Toluene, .alpha.-chloro-///CCRIS 79///Chlorure de benzyle [French]///UNII-83H19HW7K6///HSDB 368///Benzile (cloruro di) [Italian]///Benzyle (chlorure de) [French]///CHEBI:615597///KCXMKQUNVWSEMD-UHFFFAOYSA-N///EINECS 202-853-6///EINECS 246-698-2///SBB040645///UN1738///BRN 0471308///AI3-15518///Benzyl chloride-(ring-13C6)///benzyi chloride///a-Chlorotoluene///omega-Chlorotoluene///alpha-chloro-toluene///Benzile(cloruro di)///Phenylmethyl chloride///Benzyle(chlorure de)///(Chloromethyl)-benzene///1-(chloromethyl)benzene///ACMC-1BSIO///AC1L1OWP///C6H5CH2Cl///DSSTox_CID_153///TOLUENE,ALPHA-CHLORO///AC1Q3U1S///AC1Q3U9J///SCHEMBL7413///WLN: G1R///DSSTox_RID_75405///DSSTox_GSID_20153///Benzyl chloride, unstabilized///METHYL, CHLOROPHENYL-///KSC163A7T///63868_ALDRICH///185558_ALDRICH///643661_ALDRICH///Benzene, (chloromethyl)- (VA///CHEMBL498878///63861_FLUKA///63862_FLUKA///63868_FLUKA///NSC8043///83H19HW7K6///NSC-8043///ZINC1586371///Tox21_200266///ANW-42399///AR-1H9678///LS-305///ZINC01586371///AKOS000118784///Benzyl chloride [UN1738] [Poison]///MCULE-5056501597///RP19719///TRA0066090///UN 1738///Benzyl chloride [UN1738]  [Poison]///NCGC00090818-01///NCGC00090818-02///NCGC00257820-01///AJ-27548///AK110173///BC210975///CAS-100-44-7///CJ-05522///CJ-25238///OR000552///OR252253///OR252254///OR252255///OR259267///SC-19574///DB-058434///KB-200535///LS-154029///B0412///FT-0622815///ST24026336///ST50214092///C19167///29457-EP2272817A1///29457-EP2277878A1///29457-EP2284157A1///29457-EP2298746A1///29457-EP2305668A1///29457-EP2308875A1///29457-EP2311825A1///29457-EP2311842A2///29457-EP2371831A1///41092-EP2298734A2///41092-EP2305668A1///41092-EP2308873A1///41092-EP2311831A1///108795-EP2284166A1///108795-EP2298762A2///108795-EP2298769A1///4-05-00-00809 (Beilstein Handbook Reference)///3B4-0906///I01-4511///Q-200697///F2190-0251///Benzyl chloride, unstabilized [UN1738]  [Poison, Corrosive]///Benzyl chloride, unstabilized [UN1738] [Poison, Corrosive]///InChI=1/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H///27987-13-9///9CL",null,60115,"CHEBI:615597","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:615597","A member of the class of  benzyl chlorides that is toluene substituted on the alpha-carbon with chlorine.","C7H7Cl","HMDB59882","http://www.hmdb.ca/metabolites/HMDB59882",null,"InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","KCXMKQUNVWSEMD-UHFFFAOYSA-N",null,"C19167","http://www.genome.jp/dbget-bin/www_bget?C19167",{"$nulls":3},126.023627904,"BENZYL CHLORIDE","InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","KCXMKQUNVWSEMD-UHFFFAOYSA-N","InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","KCXMKQUNVWSEMD-UHFFFAOYSA-N",0,1,0,7503,"http://pubchem.ncbi.nlm.nih.gov/compound/7503","chebi///wikidata///hmdb","BENZYL CHLORIDE///(Chloromethyl)benzene///100-44-7///Benzylchloride///Chloromethylbenzene///alpha-Chlorotoluene///Benzene, (chloromethyl)-///Benzylchlorid///Tolyl chloride///Chlorophenylmethane///Chlorure de benzyle///CHLOROTOLUENE///Toluene, ar-chloro-///Benzene, chloromethyl-///benzyl-chloride///NCI-C06360///RCRA waste number P028///chloromethyl-benzene///Oxsol 10///.alpha.-Chlorotoluene///.omega.-Chlorotoluene///Benzile (cloruro di)///Benzyle (chlorure de)///Benzylchlorid [German]///Toluene, alpha-chloro-///NSC 8043///RCRA waste no. P028///Toluene, .alpha.-chloro-///CCRIS 79///Chlorure de benzyle [French]///UNII-83H19HW7K6///HSDB 368///Benzile (cloruro di) [Italian]///Benzyle (chlorure de) [French]///CHEBI:615597///KCXMKQUNVWSEMD-UHFFFAOYSA-N///EINECS 202-853-6///EINECS 246-698-2///SBB040645///UN1738///BRN 0471308///AI3-15518///Benzyl chloride-(ring-13C6)///benzyi chloride///a-Chlorotoluene///omega-Chlorotoluene///alpha-chloro-toluene///Benzile(cloruro di)///Phenylmethyl chloride///Benzyle(chlorure de)///(Chloromethyl)-benzene///1-(chloromethyl)benzene///ACMC-1BSIO///AC1L1OWP///C6H5CH2Cl///DSSTox_CID_153///TOLUENE,ALPHA-CHLORO///AC1Q3U1S///AC1Q3U9J///SCHEMBL7413///WLN: G1R///DSSTox_RID_75405///DSSTox_GSID_20153///Benzyl chloride, unstabilized///METHYL, CHLOROPHENYL-///KSC163A7T///63868_ALDRICH///185558_ALDRICH///643661_ALDRICH///Benzene, (chloromethyl)- (VA///CHEMBL498878///63861_FLUKA///63862_FLUKA///63868_FLUKA///NSC8043///83H19HW7K6///NSC-8043///ZINC1586371///Tox21_200266///ANW-42399///AR-1H9678///LS-305///ZINC01586371///AKOS000118784///Benzyl chloride [UN1738] [Poison]///MCULE-5056501597///RP19719///TRA0066090///UN 1738///Benzyl chloride [UN1738]  [Poison]///NCGC00090818-01///NCGC00090818-02///NCGC00257820-01///AJ-27548///AK110173///BC210975///CAS-100-44-7///CJ-05522///CJ-25238///OR000552///OR252253///OR252254///OR252255///OR259267///SC-19574///DB-058434///KB-200535///LS-154029///B0412///FT-0622815///ST24026336///ST50214092///C19167///29457-EP2272817A1///29457-EP2277878A1///29457-EP2284157A1///29457-EP2298746A1///29457-EP2305668A1///29457-EP2308875A1///29457-EP2311825A1///29457-EP2311842A2///29457-EP2371831A1///41092-EP2298734A2///41092-EP2305668A1///41092-EP2308873A1///41092-EP2311831A1///108795-EP2284166A1///108795-EP2298762A2///108795-EP2298769A1///4-05-00-00809 (Beilstein Handbook Reference)///3B4-0906///I01-4511///Q-200697///F2190-0251///Benzyl chloride, unstabilized [UN1738]  [Poison, Corrosive]///Benzyl chloride, unstabilized [UN1738] [Poison, Corrosive]///InChI=1/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H///27987-13-9///9CL",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6842216,1271324.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.620563507080078, 1381.7645263671875), (55.791336059570312, 1758.0771484375), (56.406021118164062, 1444.6053466796875), (65.03936767578125, 12121.9443359375), (65.321762084960938, 1606.5692138671875), (79.23565673828125, 1592.2991943359375), (83.367652893066406, 1944.6015625), (86.006866455078125, 3234.86328125), (91.054634094238281, 1985.5792236328125), (93.034004211425781, 4048.25390625), (97.515541076660156, 1709.880859375), (99.130401611328125, 1984.6661376953125), (104.46901702880859, 1493.00927734375), (107.08563995361328, 1955.9949951171875), (111.61785125732422, 1887.322021484375), (121.02877044677734, 59141.96875), (121.03849029541016, 2394.27587890625), (124.01506042480469, 1765.1419677734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NPDACUSDTOMAMK-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00224544778735,"NPDACUSDTOMAMK-UHFFFAOYSA-N",82663,"CHEBI:34401","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34401",null,"C7H7Cl",{"$nulls":3},"InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3","NPDACUSDTOMAMK-UHFFFAOYSA-N",null,"C14451","http://www.genome.jp/dbget-bin/www_bget?C14451",null,null,"CPD-7697",126.023627904,"4-Chlorotoluene","InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3","NPDACUSDTOMAMK-UHFFFAOYSA-N","InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3","NPDACUSDTOMAMK-UHFFFAOYSA-N",0,1,0,7810,"http://pubchem.ncbi.nlm.nih.gov/compound/7810","chebi///metacyc","4-Chlorotoluene///1-Chloro-4-methylbenzene///106-43-4///P-CHLOROTOLUENE///p-Tolyl chloride///Benzene, 1-chloro-4-methyl-///Toluene, p-chloro-///1-Methyl-4-chlorobenzene///4-Chloro-1-methylbenzene///para-Chlorotoluene///NSC 404114///CCRIS 6000///CHEBI:34401///HSDB 1343///NPDACUSDTOMAMK-UHFFFAOYSA-N///EINECS 203-397-0///SBB040887///AI3-16045///DSSTox_CID_4814///DSSTox_RID_77540///DSSTox_GSID_24814///CAS-106-43-4///parachloro toluene///4-tolyl chloride///4-methylchlorobenzene///4-methylphenylchloride///4-methyl-chlorobenzene///4-methylphenyl chloride///PubChem19750///AC1L1PLO///AC1Q2QSP///TOLUENE,4-CHLORO///1-chloro-4-methyl-benzene///WLN: GR D1///SCHEMBL12679///KSC175Q2D///47798_SUPELCO///BIDD:ER0277///UNII-Q8R236H42N///111929_ALDRICH///36697_RIEDEL///CHEMBL1797268///26550_FLUKA///36697_FLUKA///CTK0H5821///Q8R236H42N///ZINC1596323///Tox21_201408///Tox21_300346///ANW-15347",null,82663,"CHEBI:34401","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34401",null,"C7H7Cl",{"$nulls":3},"InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3","NPDACUSDTOMAMK-UHFFFAOYSA-N",null,"C14451","http://www.genome.jp/dbget-bin/www_bget?C14451",null,null,"CPD-7697",126.023627904,"4-Chlorotoluene","InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3","NPDACUSDTOMAMK-UHFFFAOYSA-N","InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3","NPDACUSDTOMAMK-UHFFFAOYSA-N",0,1,0,7810,"http://pubchem.ncbi.nlm.nih.gov/compound/7810","chebi///metacyc","4-Chlorotoluene///1-Chloro-4-methylbenzene///106-43-4///P-CHLOROTOLUENE///p-Tolyl chloride///Benzene, 1-chloro-4-methyl-///Toluene, p-chloro-///1-Methyl-4-chlorobenzene///4-Chloro-1-methylbenzene///para-Chlorotoluene///NSC 404114///CCRIS 6000///CHEBI:34401///HSDB 1343///NPDACUSDTOMAMK-UHFFFAOYSA-N///EINECS 203-397-0///SBB040887///AI3-16045///DSSTox_CID_4814///DSSTox_RID_77540///DSSTox_GSID_24814///CAS-106-43-4///parachloro toluene///4-tolyl chloride///4-methylchlorobenzene///4-methylphenylchloride///4-methyl-chlorobenzene///4-methylphenyl chloride///PubChem19750///AC1L1PLO///AC1Q2QSP///TOLUENE,4-CHLORO///1-chloro-4-methyl-benzene///WLN: GR D1///SCHEMBL12679///KSC175Q2D///47798_SUPELCO///BIDD:ER0277///UNII-Q8R236H42N///111929_ALDRICH///36697_RIEDEL///CHEMBL1797268///26550_FLUKA///36697_FLUKA///CTK0H5821///Q8R236H42N///ZINC1596323///Tox21_201408///Tox21_300346///ANW-15347",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6842216,1271324.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.620563507080078, 1381.7645263671875), (55.791336059570312, 1758.0771484375), (56.406021118164062, 1444.6053466796875), (65.03936767578125, 12121.9443359375), (65.321762084960938, 1606.5692138671875), (79.23565673828125, 1592.2991943359375), (83.367652893066406, 1944.6015625), (86.006866455078125, 3234.86328125), (91.054634094238281, 1985.5792236328125), (93.034004211425781, 4048.25390625), (97.515541076660156, 1709.880859375), (99.130401611328125, 1984.6661376953125), (104.46901702880859, 1493.00927734375), (107.08563995361328, 1955.9949951171875), (111.61785125732422, 1887.322021484375), (121.02877044677734, 59141.96875), (121.03849029541016, 2394.27587890625), (124.01506042480469, 1765.1419677734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KBPBOWBQRUXMFV-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000873180899176,"KBPBOWBQRUXMFV-UHFFFAOYSA-N",59822,{"$nulls":3},"C5H6N2S","HMDB33152","http://www.hmdb.ca/metabolites/HMDB33152",null,"InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",{"$nulls":6},126.025169192,"2-(Methylthio)pyrazine","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",0,1,0,519907,"http://pubchem.ncbi.nlm.nih.gov/compound/519907","hmdb","2-(Methylthio)pyrazine///2-Methylthiopyrazine///21948-70-9///Pyrazine, (methylthio)-///Methyl pyrazinyl sulfide///2-(Methylsulfanyl)pyrazine///(Methylthio)pyrazine///2-methylsulfanylpyrazine///Pyrazinyl methyl sulfide///2-Methylsulfanyl-pyrazine///Pyrazine, 2-(methylthio)-///UNII-R1C97E3A4F///KBPBOWBQRUXMFV-UHFFFAOYSA-N///ST51016189///ZINC00156980///2-methylthio pyrazine///PubChem8604///pyrazinylmethyl sulfide///AC1LATAZ///ACMC-1CBWJ///2-(methylmercapto)pyrazine///DSSTox_CID_27491///DSSTox_RID_82379///DSSTox_GSID_47491///KSC497E2P///CHEMBL94743///W323101_ALDRICH///R1C97E3A4F///SCHEMBL1617422///Jsp004457///CTK3J7227///ZINC156980///ACT01756///Tox21_302534///ANW-24636///CM0172///AKOS006221647///AM84779///MCULE-8176474573///TRA-0183728///NCGC00256645-01///AJ-13930///AK-41535///AN-17895///BR-41535///CJ-01567///HE000458///KB-66992///L313///ZB006497///CAS-21948-70-9///DB-045731///ST2404506///TR-010293///FT-0608839///M1821///S-1938///A815774///I09-0076///Q-100274",null,59822,{"$nulls":3},"C5H6N2S","HMDB33152","http://www.hmdb.ca/metabolites/HMDB33152",null,"InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",{"$nulls":6},126.025169192,"2-(Methylthio)pyrazine","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",0,1,0,519907,"http://pubchem.ncbi.nlm.nih.gov/compound/519907","hmdb","2-(Methylthio)pyrazine///2-Methylthiopyrazine///21948-70-9///Pyrazine, (methylthio)-///Methyl pyrazinyl sulfide///2-(Methylsulfanyl)pyrazine///(Methylthio)pyrazine///2-methylsulfanylpyrazine///Pyrazinyl methyl sulfide///2-Methylsulfanyl-pyrazine///Pyrazine, 2-(methylthio)-///UNII-R1C97E3A4F///KBPBOWBQRUXMFV-UHFFFAOYSA-N///ST51016189///ZINC00156980///2-methylthio pyrazine///PubChem8604///pyrazinylmethyl sulfide///AC1LATAZ///ACMC-1CBWJ///2-(methylmercapto)pyrazine///DSSTox_CID_27491///DSSTox_RID_82379///DSSTox_GSID_47491///KSC497E2P///CHEMBL94743///W323101_ALDRICH///R1C97E3A4F///SCHEMBL1617422///Jsp004457///CTK3J7227///ZINC156980///ACT01756///Tox21_302534///ANW-24636///CM0172///AKOS006221647///AM84779///MCULE-8176474573///TRA-0183728///NCGC00256645-01///AJ-13930///AK-41535///AN-17895///BR-41535///CJ-01567///HE000458///KB-66992///L313///ZB006497///CAS-21948-70-9///DB-045731///ST2404506///TR-010293///FT-0608839///M1821///S-1938///A815774///I09-0076///Q-100274",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
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major species at pH 7.3.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",null,"C02752","http://www.genome.jp/dbget-bin/www_bget?C02752",null,null,"CPD-6862",126.031694052,"4-Hydroxy-6-methyl-2-pyrone","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",0,1,0,54675757,"http://pubchem.ncbi.nlm.nih.gov/compound/54675757","chebi///wikidata///metacyc","4-Hydroxy-6-methyl-2-pyrone///675-10-5///2-Hydroxy-6-methyl-4H-pyran-4-one///4-Hydroxy-6-methyl-2H-pyran-2-one///4-hydroxy-6-methylpyran-2-one///Triacetate lactone///70254-61-4///Triacetic acid lactone///2H-PYRAN-2-ONE, 4-HYDROXY-6-METHYL-///6-methyl-4-hydroxy-2-pyrone///6-Methyl-4-hydroxypyron-(2)///CHEMBL54907///CCRIS 3600///2-hydroxy-6-methylpyran-4-one///4-Hydroxy-6-methylpyran-4-one///CHEBI:16458///NSYSSMYQPLSPOD-UHFFFAOYSA-N///EINECS 211-619-2///NSC 34625///3,5-Dihydroxysorbic acid delta-lactone///BRN 0113815///PubChem9569///Spectrum_001904///SpecPlus_000816///Spectrum2_001978///Spectrum3_001720///Spectrum4_001907///Spectrum5_000594///4-hydroxy-6-methylpyrone///6-methyl-4-hydroxypyrone///ACMC-1BI0S///4-hydroxy-6-methyl-pyrone///4-hydroxy-6-methylpyranone///UNII-S1S883S4EE///4-hydroxy-6-methyl pyranone///BSPBio_003340///H43415_ALDRICH///KBioGR_002500///KBioSS_002438///KSC356A1J///DivK1c_006912///SCHEMBL320025///SCHEMBL918518///SPECTRUM1600759///SPBio_002135///S1S883S4EE///4-hydroxy-6-methyl pyr-2-one///4-Hydroxy-6-Methyl-a-pyrone;///6-Methyl-4-hydroxypyran-2-one///55850_FLUKA",null,83665,"CHEBI:16458///CHEBI:57778","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16458///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57778","Conjugate base of triacetate lactone arising from deprotonation of the 4-hydroxy group; major species at pH 7.3.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",null,"C02752","http://www.genome.jp/dbget-bin/www_bget?C02752",null,null,"CPD-6862",126.031694052,"4-Hydroxy-6-methyl-2-pyrone","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",0,1,0,54675757,"http://pubchem.ncbi.nlm.nih.gov/compound/54675757","chebi///wikidata///metacyc","4-Hydroxy-6-methyl-2-pyrone///675-10-5///2-Hydroxy-6-methyl-4H-pyran-4-one///4-Hydroxy-6-methyl-2H-pyran-2-one///4-hydroxy-6-methylpyran-2-one///Triacetate lactone///70254-61-4///Triacetic acid lactone///2H-PYRAN-2-ONE, 4-HYDROXY-6-METHYL-///6-methyl-4-hydroxy-2-pyrone///6-Methyl-4-hydroxypyron-(2)///CHEMBL54907///CCRIS 3600///2-hydroxy-6-methylpyran-4-one///4-Hydroxy-6-methylpyran-4-one///CHEBI:16458///NSYSSMYQPLSPOD-UHFFFAOYSA-N///EINECS 211-619-2///NSC 34625///3,5-Dihydroxysorbic acid delta-lactone///BRN 0113815///PubChem9569///Spectrum_001904///SpecPlus_000816///Spectrum2_001978///Spectrum3_001720///Spectrum4_001907///Spectrum5_000594///4-hydroxy-6-methylpyrone///6-methyl-4-hydroxypyrone///ACMC-1BI0S///4-hydroxy-6-methyl-pyrone///4-hydroxy-6-methylpyranone///UNII-S1S883S4EE///4-hydroxy-6-methyl pyranone///BSPBio_003340///H43415_ALDRICH///KBioGR_002500///KBioSS_002438///KSC356A1J///DivK1c_006912///SCHEMBL320025///SCHEMBL918518///SPECTRUM1600759///SPBio_002135///S1S883S4EE///4-hydroxy-6-methyl pyr-2-one///4-Hydroxy-6-Methyl-a-pyrone;///6-Methyl-4-hydroxypyran-2-one///55850_FLUKA",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
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[149,6.6842216,1271324.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.620563507080078, 1381.7645263671875), (55.791336059570312, 1758.0771484375), (56.406021118164062, 1444.6053466796875), (65.03936767578125, 12121.9443359375), (65.321762084960938, 1606.5692138671875), (79.23565673828125, 1592.2991943359375), (83.367652893066406, 1944.6015625), (86.006866455078125, 3234.86328125), (91.054634094238281, 1985.5792236328125), (93.034004211425781, 4048.25390625), (97.515541076660156, 1709.880859375), (99.130401611328125, 1984.6661376953125), (104.46901702880859, 1493.00927734375), (107.08563995361328, 1955.9949951171875), (111.61785125732422, 1887.322021484375), (121.02877044677734, 59141.96875), (121.03849029541016, 2394.27587890625), (124.01506042480469, 1765.1419677734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WQGWDDDVZFFDIG-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00110876316724,"WQGWDDDVZFFDIG-UHFFFAOYSA-N",136231,"CHEBI:16164","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16164","A  benzenetriol carrying hydroxy groups at positions 1, 2 and 3.","C6H6O3","HMDB13674","http://www.hmdb.ca/metabolites/HMDB13674",null,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",null,"C01108","http://www.genome.jp/dbget-bin/www_bget?C01108",null,null,"PYROGALLOL",126.031694052,"pyrogallol","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",0,1,0,1057,"http://pubchem.ncbi.nlm.nih.gov/compound/1057","chebi///wikidata///metacyc///hmdb","pyrogallol///benzene-1,2,3-triol///1,2,3-trihydroxybenzene///pyrogallic acid///87-66-1///1,2,3-benzenetriol///Fouramine Brown AP///fourrine PG///fourrine 85///Pyro///Piral///C.I. Oxidation Base 32///fouramine base ap///Benzenetriol///C.I. 76515///1,2,3-Trihydroxybenzen///Benzene, 1,2,3-trihydroxy-///2,3-Dihydroxyphenol///CI Oxidation Base 32///NSC 5035///UNII-01Y4A2QXY0///CCRIS 1940///CHEMBL307145///HSDB 794///CHEBI:16164///1,2,3-Trihydroxybenzen [Czech]///WQGWDDDVZFFDIG-UHFFFAOYSA-N///1,2,3-TRIHYDROXY-BENZENE///EINECS 201-762-9///BRN 0907431///NCGC00091507-01///CI 76515///AI3-00709///DSSTox_CID_5983///DSSTox_RID_77980///DSSTox_GSID_25983///35296-77-6///1,2,3-Trihydroxybenzen (CZECH)///2,2',2\"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]///CAS-87-66-1///GMN///PYG///Pyrogallol polymer///Pyrogallol [NF]///Pyrogallol solution///1,3-Benzenetriol///PYROP///Pyrogallol [NF X]///1,3-Trihydroxybenzen///1,3-Trihydroxybenzene",null,136231,"CHEBI:16164","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16164","A  benzenetriol carrying hydroxy groups at positions 1, 2 and 3.","C6H6O3","HMDB13674","http://www.hmdb.ca/metabolites/HMDB13674",null,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",null,"C01108","http://www.genome.jp/dbget-bin/www_bget?C01108",null,null,"PYROGALLOL",126.031694052,"pyrogallol","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",0,1,0,1057,"http://pubchem.ncbi.nlm.nih.gov/compound/1057","chebi///wikidata///metacyc///hmdb","pyrogallol///benzene-1,2,3-triol///1,2,3-trihydroxybenzene///pyrogallic acid///87-66-1///1,2,3-benzenetriol///Fouramine Brown AP///fourrine PG///fourrine 85///Pyro///Piral///C.I. Oxidation Base 32///fouramine base ap///Benzenetriol///C.I. 76515///1,2,3-Trihydroxybenzen///Benzene, 1,2,3-trihydroxy-///2,3-Dihydroxyphenol///CI Oxidation Base 32///NSC 5035///UNII-01Y4A2QXY0///CCRIS 1940///CHEMBL307145///HSDB 794///CHEBI:16164///1,2,3-Trihydroxybenzen [Czech]///WQGWDDDVZFFDIG-UHFFFAOYSA-N///1,2,3-TRIHYDROXY-BENZENE///EINECS 201-762-9///BRN 0907431///NCGC00091507-01///CI 76515///AI3-00709///DSSTox_CID_5983///DSSTox_RID_77980///DSSTox_GSID_25983///35296-77-6///1,2,3-Trihydroxybenzen (CZECH)///2,2',2\"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]///CAS-87-66-1///GMN///PYG///Pyrogallol polymer///Pyrogallol [NF]///Pyrogallol solution///1,3-Benzenetriol///PYROP///Pyrogallol [NF X]///1,3-Trihydroxybenzen///1,3-Trihydroxybenzene",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6842216,1271324.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.620563507080078, 1381.7645263671875), (55.791336059570312, 1758.0771484375), (56.406021118164062, 1444.6053466796875), (65.03936767578125, 12121.9443359375), (65.321762084960938, 1606.5692138671875), (79.23565673828125, 1592.2991943359375), (83.367652893066406, 1944.6015625), (86.006866455078125, 3234.86328125), (91.054634094238281, 1985.5792236328125), (93.034004211425781, 4048.25390625), (97.515541076660156, 1709.880859375), (99.130401611328125, 1984.6661376953125), (104.46901702880859, 1493.00927734375), (107.08563995361328, 1955.9949951171875), (111.61785125732422, 1887.322021484375), (121.02877044677734, 59141.96875), (121.03849029541016, 2394.27587890625), (124.01506042480469, 1765.1419677734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GGNQRNBDZQJCCN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00110876316724,"GGNQRNBDZQJCCN-UHFFFAOYSA-N",34729,"CHEBI:16971","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16971","A benzenetriol carrying hydroxy groups at positions 1, 2 and 4.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",null,"C02814","http://www.genome.jp/dbget-bin/www_bget?C02814",null,null,"CPD-8130",126.031694052,"1,2,4-BENZENETRIOL","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",0,1,0,10787,"http://pubchem.ncbi.nlm.nih.gov/compound/10787","chebi///wikidata///metacyc","1,2,4-BENZENETRIOL///1,2,4-Trihydroxybenzene///Benzene-1,2,4-triol///Hydroxyhydroquinone///533-73-3///Hydroxyquinol///Oxyhydroquinone///2,5-Dihydroxyphenol///4-Hydroxycatechol///1,3,4-Benzenetriol///Hydroquinone, hydroxy-///1,3,4-Trihydroxybenzene///Oxyhydrochinon///Oxyhydrochinon [German]///NSC 2818///CCRIS 2987///CHEBI:16971///GGNQRNBDZQJCCN-UHFFFAOYSA-N///EINECS 208-575-1///BRN 2042863///AI3-19361///1,4-Benzenetriol///Benzene-1,4-triol///1,4-Trihydroxybenzene///monohydroxy hydroquinone///AC1L1VXZ///WLN: QR BQ DQ///bmse000831///1,2,4-trihydroxy benzene///AC1Q78MW///ACMC-1B10C///SCHEMBL33527///2-Hydroxy-1,4-hydroquinone///2-Hydroxy-p-benzohydroquinone///KSC270C4D///UNII-173O8B04RD///173401_ALDRICH///CHEMBL3092389///CTK1H0141///NSC2818///173O8B04RD///ZINC388437///NSC-2818///ANW-31724///c0264///CT-052///ZINC00388437///AKOS015889832///AS00200///TRA0047808///AC-12373///AK164434///AN-45655///CJ-03250///KB-09993///LS-32260///OR000528///P155///SC-17701///SY004215///ZB011514///AB1008679///DB-018727///TR-018878///FT-0606254///ST51051808///8-AMINO-1-NAPHTHOL-3,6-SULPHONIC ACID///C02814///K-9683///4-06-00-07338 (Beilstein Handbook Reference)///Q-200056///2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-5-HYDROXY///InChI=1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9///HQN",null,34729,"CHEBI:16971","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16971","A benzenetriol carrying hydroxy groups at positions 1, 2 and 4.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",null,"C02814","http://www.genome.jp/dbget-bin/www_bget?C02814",null,null,"CPD-8130",126.031694052,"1,2,4-BENZENETRIOL","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",0,1,0,10787,"http://pubchem.ncbi.nlm.nih.gov/compound/10787","chebi///wikidata///metacyc","1,2,4-BENZENETRIOL///1,2,4-Trihydroxybenzene///Benzene-1,2,4-triol///Hydroxyhydroquinone///533-73-3///Hydroxyquinol///Oxyhydroquinone///2,5-Dihydroxyphenol///4-Hydroxycatechol///1,3,4-Benzenetriol///Hydroquinone, hydroxy-///1,3,4-Trihydroxybenzene///Oxyhydrochinon///Oxyhydrochinon [German]///NSC 2818///CCRIS 2987///CHEBI:16971///GGNQRNBDZQJCCN-UHFFFAOYSA-N///EINECS 208-575-1///BRN 2042863///AI3-19361///1,4-Benzenetriol///Benzene-1,4-triol///1,4-Trihydroxybenzene///monohydroxy hydroquinone///AC1L1VXZ///WLN: QR BQ DQ///bmse000831///1,2,4-trihydroxy benzene///AC1Q78MW///ACMC-1B10C///SCHEMBL33527///2-Hydroxy-1,4-hydroquinone///2-Hydroxy-p-benzohydroquinone///KSC270C4D///UNII-173O8B04RD///173401_ALDRICH///CHEMBL3092389///CTK1H0141///NSC2818///173O8B04RD///ZINC388437///NSC-2818///ANW-31724///c0264///CT-052///ZINC00388437///AKOS015889832///AS00200///TRA0047808///AC-12373///AK164434///AN-45655///CJ-03250///KB-09993///LS-32260///OR000528///P155///SC-17701///SY004215///ZB011514///AB1008679///DB-018727///TR-018878///FT-0606254///ST51051808///8-AMINO-1-NAPHTHOL-3,6-SULPHONIC ACID///C02814///K-9683///4-06-00-07338 (Beilstein Handbook Reference)///Q-200056///2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-5-HYDROXY///InChI=1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9///HQN",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6842216,1271324.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.620563507080078, 1381.7645263671875), (55.791336059570312, 1758.0771484375), (56.406021118164062, 1444.6053466796875), (65.03936767578125, 12121.9443359375), (65.321762084960938, 1606.5692138671875), (79.23565673828125, 1592.2991943359375), (83.367652893066406, 1944.6015625), (86.006866455078125, 3234.86328125), (91.054634094238281, 1985.5792236328125), (93.034004211425781, 4048.25390625), (97.515541076660156, 1709.880859375), (99.130401611328125, 1984.6661376953125), (104.46901702880859, 1493.00927734375), (107.08563995361328, 1955.9949951171875), (111.61785125732422, 1887.322021484375), (121.02877044677734, 59141.96875), (121.03849029541016, 2394.27587890625), (124.01506042480469, 1765.1419677734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NPMQEIOINVDLMV-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",4.06323067887E-4,"NPMQEIOINVDLMV-UHFFFAOYSA-N",82727,"CHEBI:76245","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76245","A member of the class of furans that is 5-methyl-2-methylenefuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",{"$nulls":5},"CPD-10205",126.031694052,"4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",0,1,0,17755065,"http://pubchem.ncbi.nlm.nih.gov/compound/17755065","chebi///metacyc","4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one///4-hydroxy-5-methyl-2-methylene-3(2H)-furanone///SCHEMBL15154876///CHEBI:76245///4-hydroxy-5-methyl-2-methylene-3-furanone///C20718",null,82727,"CHEBI:76245","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76245","A member of the class of furans that is 5-methyl-2-methylenefuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",{"$nulls":5},"CPD-10205",126.031694052,"4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",0,1,0,17755065,"http://pubchem.ncbi.nlm.nih.gov/compound/17755065","chebi///metacyc","4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one///4-hydroxy-5-methyl-2-methylene-3(2H)-furanone///SCHEMBL15154876///CHEBI:76245///4-hydroxy-5-methyl-2-methylene-3-furanone///C20718",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6842216,1271324.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.620563507080078, 1381.7645263671875), (55.791336059570312, 1758.0771484375), (56.406021118164062, 1444.6053466796875), (65.03936767578125, 12121.9443359375), (65.321762084960938, 1606.5692138671875), (79.23565673828125, 1592.2991943359375), (83.367652893066406, 1944.6015625), (86.006866455078125, 3234.86328125), (91.054634094238281, 1985.5792236328125), (93.034004211425781, 4048.25390625), (97.515541076660156, 1709.880859375), (99.130401611328125, 1984.6661376953125), (104.46901702880859, 1493.00927734375), (107.08563995361328, 1955.9949951171875), (111.61785125732422, 1887.322021484375), (121.02877044677734, 59141.96875), (121.03849029541016, 2394.27587890625), (124.01506042480469, 1765.1419677734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NOEGNKMFWQHSLB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000415765568417,"NOEGNKMFWQHSLB-UHFFFAOYSA-N",82518,"CHEBI:412516","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:412516","A member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo.","C6H6O3","HMDB34355","http://www.hmdb.ca/metabolites/HMDB34355",null,"InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",null,"C11101","http://www.genome.jp/dbget-bin/www_bget?C11101",null,null,"CPD-11572",126.031694052,"5-HYDROXYMETHYLFURFURAL","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",0,1,0,237332,"http://pubchem.ncbi.nlm.nih.gov/compound/237332","chebi///metacyc///hmdb","5-HYDROXYMETHYLFURFURAL///67-47-0///5-Hydroxymethyl-2-furaldehyde///5-(Hydroxymethyl)furfural///5-(hydroxymethyl)furan-2-carbaldehyde///5-(Hydroxymethyl)-2-furaldehyde///Hydroxymethylfurfural///5-(Hydroxymethyl)-2-furfural///5-Oxymethylfurfurole///5-Hydroxymethylfuraldehyde///Hydroxymethylfurfurole///5-Hydroxymethylfuran-2-aldehyde///Hydroxymethylfurfuraldehyde///Hydroxymethylfurfuralaldehyde///2-Hydroxymethyl-5-furfural///5-Hydroxymethylfurfuraldehyde///5-(Hydroxymethyl)-2-furancarbonal///5-(Hydroxymethyl)-2-furfuraldehyde///5-Hydroxymethyl-2-formylfuran///2-Furaldehyde, 5-(hydroxymethyl)-///2-Furancarboxaldehyde, 5-(hydroxymethyl)-///5-Hydroxymethyl-2-furancarboxaldehyde///HMF///5-(Hydroxymethyl)-2-furancarboxaldehyde///5-Hydroxymethyl-2-furfural///5-(Hyddroxymethyl)furfurole///5-HMF///5-HYDROXYMETHYL-FURFURAL///CHEBI:412516///5-(Hydroxymethyl)furan-2-aldehyde///5-Hydroxymethyl-2-furancarbaldehyde///NSC 40738///5-(Hydroxymethyl)furfurole///C6H6O3///CCRIS 3160///NOEGNKMFWQHSLB-UHFFFAOYSA-N///EINECS 200-654-9///MFCD00003234///5-(Hydroxymethyl)furan-2-carboxaldehyde///BRN 0110889///ST056380///DSSTox_CID_10428///DSSTox_RID_78848///DSSTox_GSID_30428///5-hydroxymethyl furfural///5-(HYDROXYMETHYL)FURFURAL,98%///CAS-67-47-0///5-formylfurfuryl alcohol///AC1L5YKE///5-hydroxy methyl furfural",null,82518,"CHEBI:412516","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:412516","A member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo.","C6H6O3","HMDB34355","http://www.hmdb.ca/metabolites/HMDB34355",null,"InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",null,"C11101","http://www.genome.jp/dbget-bin/www_bget?C11101",null,null,"CPD-11572",126.031694052,"5-HYDROXYMETHYLFURFURAL","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",0,1,0,237332,"http://pubchem.ncbi.nlm.nih.gov/compound/237332","chebi///metacyc///hmdb","5-HYDROXYMETHYLFURFURAL///67-47-0///5-Hydroxymethyl-2-furaldehyde///5-(Hydroxymethyl)furfural///5-(hydroxymethyl)furan-2-carbaldehyde///5-(Hydroxymethyl)-2-furaldehyde///Hydroxymethylfurfural///5-(Hydroxymethyl)-2-furfural///5-Oxymethylfurfurole///5-Hydroxymethylfuraldehyde///Hydroxymethylfurfurole///5-Hydroxymethylfuran-2-aldehyde///Hydroxymethylfurfuraldehyde///Hydroxymethylfurfuralaldehyde///2-Hydroxymethyl-5-furfural///5-Hydroxymethylfurfuraldehyde///5-(Hydroxymethyl)-2-furancarbonal///5-(Hydroxymethyl)-2-furfuraldehyde///5-Hydroxymethyl-2-formylfuran///2-Furaldehyde, 5-(hydroxymethyl)-///2-Furancarboxaldehyde, 5-(hydroxymethyl)-///5-Hydroxymethyl-2-furancarboxaldehyde///HMF///5-(Hydroxymethyl)-2-furancarboxaldehyde///5-Hydroxymethyl-2-furfural///5-(Hyddroxymethyl)furfurole///5-HMF///5-HYDROXYMETHYL-FURFURAL///CHEBI:412516///5-(Hydroxymethyl)furan-2-aldehyde///5-Hydroxymethyl-2-furancarbaldehyde///NSC 40738///5-(Hydroxymethyl)furfurole///C6H6O3///CCRIS 3160///NOEGNKMFWQHSLB-UHFFFAOYSA-N///EINECS 200-654-9///MFCD00003234///5-(Hydroxymethyl)furan-2-carboxaldehyde///BRN 0110889///ST056380///DSSTox_CID_10428///DSSTox_RID_78848///DSSTox_GSID_30428///5-hydroxymethyl furfural///5-(HYDROXYMETHYL)FURFURAL,98%///CAS-67-47-0///5-formylfurfuryl alcohol///AC1L5YKE///5-hydroxy methyl furfural",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6842216,1271324.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.620563507080078, 1381.7645263671875), (55.791336059570312, 1758.0771484375), (56.406021118164062, 1444.6053466796875), (65.03936767578125, 12121.9443359375), (65.321762084960938, 1606.5692138671875), (79.23565673828125, 1592.2991943359375), (83.367652893066406, 1944.6015625), (86.006866455078125, 3234.86328125), (91.054634094238281, 1985.5792236328125), (93.034004211425781, 4048.25390625), (97.515541076660156, 1709.880859375), (99.130401611328125, 1984.6661376953125), (104.46901702880859, 1493.00927734375), (107.08563995361328, 1955.9949951171875), (111.61785125732422, 1887.322021484375), (121.02877044677734, 59141.96875), (121.03849029541016, 2394.27587890625), (124.01506042480469, 1765.1419677734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HDJLSECJEQSPKW-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.02666686756E-5,"d":"2.03E-05"},"HDJLSECJEQSPKW-UHFFFAOYSA-N",40361,{"$nulls":3},"C6H6O3","HMDB29750","http://www.hmdb.ca/metabolites/HMDB29750",null,"InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Methyl 2-furoate","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",0,1,0,11902,"http://pubchem.ncbi.nlm.nih.gov/compound/11902","hmdb","Methyl 2-furoate///Methyl furan-2-carboxylate///611-13-2///Methyl pyromucate///Methyl 2-furancarboxylate///METHYL FUROATE///2-Furancarboxylic acid, methyl ester///2-(Methoxycarbonyl)furan///Pyromucic acid methyl ester///2-FUROIC ACID, METHYL ESTER///Methyl 2-furylcarboxylate///NSC 35551///Furoic acid, methyl ester///UNII-O9A8D29YDE///2-Furoic acid methyl ester///FEMA No. 2703///CCRIS 2158///Furancarboxylic acid, methyl ester///HDJLSECJEQSPKW-UHFFFAOYSA-N///EINECS 210-254-6///furan-2-carboxylic acid methyl ester///SBB059585///BRN 0111110///AI3-23585///1334-76-5///PubChem7090///Methyl .alpha.-furoate///Furoic acid methyl ester///ACMC-1BVH2///WLN: T5OJ BVO1///AC1L1YE9///O9A8D29YDE///KSC493E6P///SCHEMBL363937///W270318_ALDRICH///furan-2-carboxylic acid methyl///129852_ALDRICH///48050_FLUKA///CTK3J3267///ZINC388192///NSC35551///2-Furancarboxylic Acid Methyl Ester///2-furan carboxylic acid methyl ester///ANW-75614///MFCD00003236///NSC-35551///STK397389///ZINC00388192///AKOS000120062///CS11606///LS-2926///MCULE-5445948487///RL04304///RP19666///TRA0032626///TRA0065124///VZ32543///AJ-20482///AK-73007///AN-21620///BC218745///BR-73007///HE000442///KB-86363///M650///ZB011347///Furan-.alpha.-carboxylic acid methyl ester///DB-003714///KB-114546///ST2413494///TR-021059///AM20100488///F0075///FT-0612467///ST50715784///M-6041///5-18-06-00103 (Beilstein Handbook Reference)///I14-1083///Q-100703///T6992931///I14-13671///I14-21911///I14-23319///UNII-WS10TS94NA component HDJLSECJEQSPKW-UHFFFAOYSA-N",null,40361,{"$nulls":3},"C6H6O3","HMDB29750","http://www.hmdb.ca/metabolites/HMDB29750",null,"InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Methyl 2-furoate","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",0,1,0,11902,"http://pubchem.ncbi.nlm.nih.gov/compound/11902","hmdb","Methyl 2-furoate///Methyl furan-2-carboxylate///611-13-2///Methyl pyromucate///Methyl 2-furancarboxylate///METHYL FUROATE///2-Furancarboxylic acid, methyl ester///2-(Methoxycarbonyl)furan///Pyromucic acid methyl ester///2-FUROIC ACID, METHYL ESTER///Methyl 2-furylcarboxylate///NSC 35551///Furoic acid, methyl ester///UNII-O9A8D29YDE///2-Furoic acid methyl ester///FEMA No. 2703///CCRIS 2158///Furancarboxylic acid, methyl ester///HDJLSECJEQSPKW-UHFFFAOYSA-N///EINECS 210-254-6///furan-2-carboxylic acid methyl ester///SBB059585///BRN 0111110///AI3-23585///1334-76-5///PubChem7090///Methyl .alpha.-furoate///Furoic acid methyl ester///ACMC-1BVH2///WLN: T5OJ BVO1///AC1L1YE9///O9A8D29YDE///KSC493E6P///SCHEMBL363937///W270318_ALDRICH///furan-2-carboxylic acid methyl///129852_ALDRICH///48050_FLUKA///CTK3J3267///ZINC388192///NSC35551///2-Furancarboxylic Acid Methyl Ester///2-furan carboxylic acid methyl ester///ANW-75614///MFCD00003236///NSC-35551///STK397389///ZINC00388192///AKOS000120062///CS11606///LS-2926///MCULE-5445948487///RL04304///RP19666///TRA0032626///TRA0065124///VZ32543///AJ-20482///AK-73007///AN-21620///BC218745///BR-73007///HE000442///KB-86363///M650///ZB011347///Furan-.alpha.-carboxylic acid methyl ester///DB-003714///KB-114546///ST2413494///TR-021059///AM20100488///F0075///FT-0612467///ST50715784///M-6041///5-18-06-00103 (Beilstein Handbook Reference)///I14-1083///Q-100703///T6992931///I14-13671///I14-21911///I14-23319///UNII-WS10TS94NA component HDJLSECJEQSPKW-UHFFFAOYSA-N",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6842216,1271324.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.620563507080078, 1381.7645263671875), (55.791336059570312, 1758.0771484375), (56.406021118164062, 1444.6053466796875), (65.03936767578125, 12121.9443359375), (65.321762084960938, 1606.5692138671875), (79.23565673828125, 1592.2991943359375), (83.367652893066406, 1944.6015625), (86.006866455078125, 3234.86328125), (91.054634094238281, 1985.5792236328125), (93.034004211425781, 4048.25390625), (97.515541076660156, 1709.880859375), (99.130401611328125, 1984.6661376953125), (104.46901702880859, 1493.00927734375), (107.08563995361328, 1955.9949951171875), (111.61785125732422, 1887.322021484375), (121.02877044677734, 59141.96875), (121.03849029541016, 2394.27587890625), (124.01506042480469, 1765.1419677734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IZYQYTLECIJWMX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00180451430059,"IZYQYTLECIJWMX-UHFFFAOYSA-N",52808,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",{"$nulls":5},"CPD-9735",126.031694052,"2-oxohexa-4,5-cyclopropyl-5-enoate","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",0,1,0,25200910,"http://pubchem.ncbi.nlm.nih.gov/compound/25200910","metacyc","2-oxohexa-4,5-cyclopropyl-5-enoate///2-keto-4,5-cyclopropylhex-5-enoate///2-(2-methylidenecyclopropyl)-2-oxoacetate",null,52808,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",{"$nulls":5},"CPD-9735",126.031694052,"2-oxohexa-4,5-cyclopropyl-5-enoate","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",0,1,0,25200910,"http://pubchem.ncbi.nlm.nih.gov/compound/25200910","metacyc","2-oxohexa-4,5-cyclopropyl-5-enoate///2-keto-4,5-cyclopropylhex-5-enoate///2-(2-methylidenecyclopropyl)-2-oxoacetate",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6842216,1271324.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.620563507080078, 1381.7645263671875), (55.791336059570312, 1758.0771484375), (56.406021118164062, 1444.6053466796875), (65.03936767578125, 12121.9443359375), (65.321762084960938, 1606.5692138671875), (79.23565673828125, 1592.2991943359375), (83.367652893066406, 1944.6015625), (86.006866455078125, 3234.86328125), (91.054634094238281, 1985.5792236328125), (93.034004211425781, 4048.25390625), (97.515541076660156, 1709.880859375), (99.130401611328125, 1984.6661376953125), (104.46901702880859, 1493.00927734375), (107.08563995361328, 1955.9949951171875), (111.61785125732422, 1887.322021484375), (121.02877044677734, 59141.96875), (121.03849029541016, 2394.27587890625), (124.01506042480469, 1765.1419677734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QCDYQQDYXPDABM-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00110876316724,"QCDYQQDYXPDABM-UHFFFAOYSA-N",98786,"CHEBI:16204","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16204","A benzenetriol with hydroxy groups at position 1, 3 and 5.","C6H6O3","HMDB13675","http://www.hmdb.ca/metabolites/HMDB13675",null,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",null,"c02183","http://www.genome.jp/dbget-bin/www_bget?c02183",null,null,"CPD-16",126.031694052,"phloroglucinol","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",0,1,0,359,"http://pubchem.ncbi.nlm.nih.gov/compound/359","chebi///wikidata///metacyc///hmdb","phloroglucinol///1,3,5-trihydroxybenzene///Benzene-1,3,5-triol///108-73-6///1,3,5-benzenetriol///Phloroglucine///Phloroglucin///Spasfon-Lyoc///Benzene-s-triol///s-Trihydroxybenzene///5-Hydroxyresorcinol///Benzene, trihydroxy///sym-Trihydroxybenzene///3,5-Dihydroxyphenol///5-Oxyresorcinol///Dilospan S///Floroglucin///Floroglucinol///1,3,5-THB///5-Oxyresorcinolphloroglucin///1,3,5-Trihydroxycyclohexatriene///5-Benzenetriol///1,3,5-Triol///Benzene, 1,3,5-trihydroxy-///Floroglucin [Czech]///Phloroglucinol (JAN)///Floroglucinol [Czech]///Phloroglucinol anhydrous///UNII-DHD7FFG6YS///NSC 1572///Phloroglucinol, anhydrous///CCRIS 4147///CHEMBL473159///CHEBI:16204///QCDYQQDYXPDABM-UHFFFAOYSA-N///EINECS 203-611-2///BRN 1341907///AI3-08848///626-71-1///NCGC00166270-01///1,5-Benzenetriol///Dilospan S (TN)///PubChem2603///Phloroglucinol [BAN]///1,3,5-benzenetrioe///1,5-Trihydroxybenzene///1,5-Triol///DHD7FFG6YS///AC1Q1GOU///1,2,5-trihydroxybenzene",null,98786,"CHEBI:16204","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16204","A benzenetriol with hydroxy groups at position 1, 3 and 5.","C6H6O3","HMDB13675","http://www.hmdb.ca/metabolites/HMDB13675",null,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",null,"c02183","http://www.genome.jp/dbget-bin/www_bget?c02183",null,null,"CPD-16",126.031694052,"phloroglucinol","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",0,1,0,359,"http://pubchem.ncbi.nlm.nih.gov/compound/359","chebi///wikidata///metacyc///hmdb","phloroglucinol///1,3,5-trihydroxybenzene///Benzene-1,3,5-triol///108-73-6///1,3,5-benzenetriol///Phloroglucine///Phloroglucin///Spasfon-Lyoc///Benzene-s-triol///s-Trihydroxybenzene///5-Hydroxyresorcinol///Benzene, trihydroxy///sym-Trihydroxybenzene///3,5-Dihydroxyphenol///5-Oxyresorcinol///Dilospan S///Floroglucin///Floroglucinol///1,3,5-THB///5-Oxyresorcinolphloroglucin///1,3,5-Trihydroxycyclohexatriene///5-Benzenetriol///1,3,5-Triol///Benzene, 1,3,5-trihydroxy-///Floroglucin [Czech]///Phloroglucinol (JAN)///Floroglucinol [Czech]///Phloroglucinol anhydrous///UNII-DHD7FFG6YS///NSC 1572///Phloroglucinol, anhydrous///CCRIS 4147///CHEMBL473159///CHEBI:16204///QCDYQQDYXPDABM-UHFFFAOYSA-N///EINECS 203-611-2///BRN 1341907///AI3-08848///626-71-1///NCGC00166270-01///1,5-Benzenetriol///Dilospan S (TN)///PubChem2603///Phloroglucinol [BAN]///1,3,5-benzenetrioe///1,5-Trihydroxybenzene///1,5-Triol///DHD7FFG6YS///AC1Q1GOU///1,2,5-trihydroxybenzene",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6842216,1271324.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.620563507080078, 1381.7645263671875), (55.791336059570312, 1758.0771484375), (56.406021118164062, 1444.6053466796875), (65.03936767578125, 12121.9443359375), (65.321762084960938, 1606.5692138671875), (79.23565673828125, 1592.2991943359375), (83.367652893066406, 1944.6015625), (86.006866455078125, 3234.86328125), (91.054634094238281, 1985.5792236328125), (93.034004211425781, 4048.25390625), (97.515541076660156, 1709.880859375), (99.130401611328125, 1984.6661376953125), (104.46901702880859, 1493.00927734375), (107.08563995361328, 1955.9949951171875), (111.61785125732422, 1887.322021484375), (121.02877044677734, 59141.96875), (121.03849029541016, 2394.27587890625), (124.01506042480469, 1765.1419677734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OVOCLWJUABOAPL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000552842934316,"OVOCLWJUABOAPL-UHFFFAOYSA-N",90585,"CHEBI:89918","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89918",null,"C6H6O3","HMDB59735","http://www.hmdb.ca/metabolites/HMDB59735",null,"InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"5-methyl-2-furoic acid","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",0,1,0,74710,"http://pubchem.ncbi.nlm.nih.gov/compound/74710","chebi///hmdb","5-methyl-2-furoic acid///5-methylfuran-2-carboxylic acid///1917-15-3///5-Methyl-furan-2-carboxylic acid///5-Methyl-2-furancarboxylic acid///5-Methylfuran-2-carboxylicacid///2-Furancarboxylic acid, 5-methyl-///MFCD00092359///ST082328///DSSTox_CID_1627///DSSTox_RID_76243///DSSTox_GSID_21627///CAS-1917-15-3///5-Methylpyromucic acid///Enamine_005593///AC1L2MHP///AC1Q2QTC///AC1Q2MO1///SCHEMBL143244///UNII-3J3M51P3V4///CHEMBL3183624///CHEBI:89918///CTK4E0771///ZINC62699///5-methyl-2-furanecarboxylic acid///2-Furancarboxylic acid,5-methyl-///5-Methyl furan-2-carboxylic acid///OVOCLWJUABOAPL-UHFFFAOYSA-N///3J3M51P3V4///HMS1409O05///ACN-S001660///ACT08259///NSC35552///Tox21_202200///Tox21_302827///ANW-49980///AR-1G8869///CM-992///GEO-01824///NSC-35552///RW3784///SBB005609///STK397467///AKOS000295878///CS19440///MCULE-6590848957///QC-3303///RS-0369///TRA0067380///VZ30481",null,90585,"CHEBI:89918","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89918",null,"C6H6O3","HMDB59735","http://www.hmdb.ca/metabolites/HMDB59735",null,"InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"5-methyl-2-furoic acid","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",0,1,0,74710,"http://pubchem.ncbi.nlm.nih.gov/compound/74710","chebi///hmdb","5-methyl-2-furoic acid///5-methylfuran-2-carboxylic acid///1917-15-3///5-Methyl-furan-2-carboxylic acid///5-Methyl-2-furancarboxylic acid///5-Methylfuran-2-carboxylicacid///2-Furancarboxylic acid, 5-methyl-///MFCD00092359///ST082328///DSSTox_CID_1627///DSSTox_RID_76243///DSSTox_GSID_21627///CAS-1917-15-3///5-Methylpyromucic acid///Enamine_005593///AC1L2MHP///AC1Q2QTC///AC1Q2MO1///SCHEMBL143244///UNII-3J3M51P3V4///CHEMBL3183624///CHEBI:89918///CTK4E0771///ZINC62699///5-methyl-2-furanecarboxylic acid///2-Furancarboxylic acid,5-methyl-///5-Methyl furan-2-carboxylic acid///OVOCLWJUABOAPL-UHFFFAOYSA-N///3J3M51P3V4///HMS1409O05///ACN-S001660///ACT08259///NSC35552///Tox21_202200///Tox21_302827///ANW-49980///AR-1G8869///CM-992///GEO-01824///NSC-35552///RW3784///SBB005609///STK397467///AKOS000295878///CS19440///MCULE-6590848957///QC-3303///RS-0369///TRA0067380///VZ30481",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6842216,1271324.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.620563507080078, 1381.7645263671875), (55.791336059570312, 1758.0771484375), (56.406021118164062, 1444.6053466796875), (65.03936767578125, 12121.9443359375), (65.321762084960938, 1606.5692138671875), (79.23565673828125, 1592.2991943359375), (83.367652893066406, 1944.6015625), (86.006866455078125, 3234.86328125), (91.054634094238281, 1985.5792236328125), (93.034004211425781, 4048.25390625), (97.515541076660156, 1709.880859375), (99.130401611328125, 1984.6661376953125), (104.46901702880859, 1493.00927734375), (107.08563995361328, 1955.9949951171875), (111.61785125732422, 1887.322021484375), (121.02877044677734, 59141.96875), (121.03849029541016, 2394.27587890625), (124.01506042480469, 1765.1419677734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LCOGJKFAVXDKBI-PHDIDXHHSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.17700608533E-5,"d":"1.18E-05"},"LCOGJKFAVXDKBI-PHDIDXHHSA-N",66446,"CHEBI:32577","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32577",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",{"$nulls":6},126.031694052,"isolevoglucosenone","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2","LCOGJKFAVXDKBI-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",0,1,0,5460915,"http://pubchem.ncbi.nlm.nih.gov/compound/5460915","chebi","isolevoglucosenone///(1R,5R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one///1,6-anhydro-2,3-dideoxy-beta-D-glycero-hex-2-enopyranos-4-ulose///AC1NUTWE///SCHEMBL489017///CHEBI:32577///ZINC22061529///HE259691///6,8-Dioxabicyclo3.2.1oct-3-en-2-one, -///6,8-DIOXABICYCLO[3.2.1]OCT-3-EN-2-ONE,(1R,5R)-///33647-85-7",null,66446,"CHEBI:32577","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32577",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",{"$nulls":6},126.031694052,"isolevoglucosenone","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2","LCOGJKFAVXDKBI-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",0,1,0,5460915,"http://pubchem.ncbi.nlm.nih.gov/compound/5460915","chebi","isolevoglucosenone///(1R,5R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one///1,6-anhydro-2,3-dideoxy-beta-D-glycero-hex-2-enopyranos-4-ulose///AC1NUTWE///SCHEMBL489017///CHEBI:32577///ZINC22061529///HE259691///6,8-Dioxabicyclo3.2.1oct-3-en-2-one, -///6,8-DIOXABICYCLO[3.2.1]OCT-3-EN-2-ONE,(1R,5R)-///33647-85-7",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6842216,1271324.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.620563507080078, 1381.7645263671875), (55.791336059570312, 1758.0771484375), (56.406021118164062, 1444.6053466796875), (65.03936767578125, 12121.9443359375), (65.321762084960938, 1606.5692138671875), (79.23565673828125, 1592.2991943359375), (83.367652893066406, 1944.6015625), (86.006866455078125, 3234.86328125), (91.054634094238281, 1985.5792236328125), (93.034004211425781, 4048.25390625), (97.515541076660156, 1709.880859375), (99.130401611328125, 1984.6661376953125), (104.46901702880859, 1493.00927734375), (107.08563995361328, 1955.9949951171875), (111.61785125732422, 1887.322021484375), (121.02877044677734, 59141.96875), (121.03849029541016, 2394.27587890625), (124.01506042480469, 1765.1419677734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QNXPRMJHYUHYKW-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.20710451324e-05,"d":"1.21E-05"},"QNXPRMJHYUHYKW-UHFFFAOYSA-N",101655,"CHEBI:76246","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76246","An alpha-diketone that is the 3,4-diketo derivative of 2-methyl-5-methylenefuran.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"CHEBI:76246","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N",0,1,0,72193704,"http://pubchem.ncbi.nlm.nih.gov/compound/72193704","chebi","CHEBI:76246///2-methyl-5-methylenefuran-3,4(2H,5H)-dione",null,101655,"CHEBI:76246","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76246","An alpha-diketone that is the 3,4-diketo derivative of 2-methyl-5-methylenefuran.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"CHEBI:76246","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N",0,1,0,72193704,"http://pubchem.ncbi.nlm.nih.gov/compound/72193704","chebi","CHEBI:76246///2-methyl-5-methylenefuran-3,4(2H,5H)-dione",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6842216,1271324.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.620563507080078, 1381.7645263671875), (55.791336059570312, 1758.0771484375), (56.406021118164062, 1444.6053466796875), (65.03936767578125, 12121.9443359375), (65.321762084960938, 1606.5692138671875), (79.23565673828125, 1592.2991943359375), (83.367652893066406, 1944.6015625), (86.006866455078125, 3234.86328125), (91.054634094238281, 1985.5792236328125), (93.034004211425781, 4048.25390625), (97.515541076660156, 1709.880859375), (99.130401611328125, 1984.6661376953125), (104.46901702880859, 1493.00927734375), (107.08563995361328, 1955.9949951171875), (111.61785125732422, 1887.322021484375), (121.02877044677734, 59141.96875), (121.03849029541016, 2394.27587890625), (124.01506042480469, 1765.1419677734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HITOXZPZGPXYHY-UJURSFKZSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.67810947623e-05,"d":"1.68E-05"},"HITOXZPZGPXYHY-UJURSFKZSA-N",41793,"CHEBI:30999","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30999",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1","HITOXZPZGPXYHY-UJURSFKZSA-N",{"$nulls":6},126.031694052,"Levoglucosenone","InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2","HITOXZPZGPXYHY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1","HITOXZPZGPXYHY-UJURSFKZSA-N",0,1,0,699486,"http://pubchem.ncbi.nlm.nih.gov/compound/699486","chebi","Levoglucosenone///37112-31-5///(1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one///UNII-B7N23SN1LB///B7N23SN1LB///CCRIS 4274///BRN 4859778///1,6-anhydro-3,4-dideoxy-beta-D-glycero-hex-3-enopyranos-2-ulose///(1S)-6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one///6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one, (1S)-///AC1Q2AOZ///SCHEMBL7155405///CHEBI:30999///ZINC78169///HITOXZPZGPXYHY-UJURSFKZSA-N///KST-1A4335///1820AE///AR-1A1668///ZINC00078169///AKOS006345460///OR22203///PS-4213///HE011812///HE339051///LS-62202///ZB002780///FT-0627810///L0150///1,6-Anhydro-3,4-dideoxyhex-3-enopyran-2-ulose///W-202534///(1S,?5R)?-6,8-Dioxabicyclo[3.2.1]oct-2-en-4-one",null,41793,"CHEBI:30999","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30999",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1","HITOXZPZGPXYHY-UJURSFKZSA-N",{"$nulls":6},126.031694052,"Levoglucosenone","InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2","HITOXZPZGPXYHY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1","HITOXZPZGPXYHY-UJURSFKZSA-N",0,1,0,699486,"http://pubchem.ncbi.nlm.nih.gov/compound/699486","chebi","Levoglucosenone///37112-31-5///(1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one///UNII-B7N23SN1LB///B7N23SN1LB///CCRIS 4274///BRN 4859778///1,6-anhydro-3,4-dideoxy-beta-D-glycero-hex-3-enopyranos-2-ulose///(1S)-6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one///6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one, (1S)-///AC1Q2AOZ///SCHEMBL7155405///CHEBI:30999///ZINC78169///HITOXZPZGPXYHY-UJURSFKZSA-N///KST-1A4335///1820AE///AR-1A1668///ZINC00078169///AKOS006345460///OR22203///PS-4213///HE011812///HE339051///LS-62202///ZB002780///FT-0627810///L0150///1,6-Anhydro-3,4-dideoxyhex-3-enopyran-2-ulose///W-202534///(1S,?5R)?-6,8-Dioxabicyclo[3.2.1]oct-2-en-4-one",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6842216,1271324.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.620563507080078, 1381.7645263671875), (55.791336059570312, 1758.0771484375), (56.406021118164062, 1444.6053466796875), (65.03936767578125, 12121.9443359375), (65.321762084960938, 1606.5692138671875), (79.23565673828125, 1592.2991943359375), (83.367652893066406, 1944.6015625), (86.006866455078125, 3234.86328125), (91.054634094238281, 1985.5792236328125), (93.034004211425781, 4048.25390625), (97.515541076660156, 1709.880859375), (99.130401611328125, 1984.6661376953125), (104.46901702880859, 1493.00927734375), (107.08563995361328, 1955.9949951171875), (111.61785125732422, 1887.322021484375), (121.02877044677734, 59141.96875), (121.03849029541016, 2394.27587890625), (124.01506042480469, 1765.1419677734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RSZZMVPSHLKFQY-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000415765568417,"RSZZMVPSHLKFQY-UHFFFAOYSA-N",172257,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",0,0,0,{"$nulls":5},172257,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",0,0,0,{"$nulls":5},349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6842216,1271324.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.620563507080078, 1381.7645263671875), (55.791336059570312, 1758.0771484375), (56.406021118164062, 1444.6053466796875), (65.03936767578125, 12121.9443359375), (65.321762084960938, 1606.5692138671875), (79.23565673828125, 1592.2991943359375), (83.367652893066406, 1944.6015625), (86.006866455078125, 3234.86328125), (91.054634094238281, 1985.5792236328125), (93.034004211425781, 4048.25390625), (97.515541076660156, 1709.880859375), (99.130401611328125, 1984.6661376953125), (104.46901702880859, 1493.00927734375), (107.08563995361328, 1955.9949951171875), (111.61785125732422, 1887.322021484375), (121.02877044677734, 59141.96875), (121.03849029541016, 2394.27587890625), (124.01506042480469, 1765.1419677734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HPIGCVXMBGOWTF-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",4.10532083456E-4,"HPIGCVXMBGOWTF-UHFFFAOYSA-N",43513,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"ISOMALTOL","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",0,1,0,18898,"http://pubchem.ncbi.nlm.nih.gov/compound/18898","wikidata","ISOMALTOL///3420-59-5///1-(3-Hydroxy-2-furyl)ethanone///1-(3-hydroxyfuran-2-yl)ethanone///Ethanone, 1-(3-hydroxy-2-furanyl)-///UNII-76NST80C38///iso-maltol///AC1L2D1F///SCHEMBL27812///AC1Q5G47///CTK1C3985///CTK9A5716///3-hydroxyfuran-2-yl methyl ketone///76NST80C38///Ketone, 3-hydroxy-2-furyl methyl///1-(3-Hydroxy-2-furyl)ethanone #///1-(3-hydroxyfuran-2-yl)ethan-1-one///AKOS025296178///ZINC100217569///ZINC100878831///AK321676///HE029041///HE336639///3(2H)-Furanone, 2-(1-hydroxyethylidene)-///3B1-004539///88511-92-6",null,43513,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"ISOMALTOL","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",0,1,0,18898,"http://pubchem.ncbi.nlm.nih.gov/compound/18898","wikidata","ISOMALTOL///3420-59-5///1-(3-Hydroxy-2-furyl)ethanone///1-(3-hydroxyfuran-2-yl)ethanone///Ethanone, 1-(3-hydroxy-2-furanyl)-///UNII-76NST80C38///iso-maltol///AC1L2D1F///SCHEMBL27812///AC1Q5G47///CTK1C3985///CTK9A5716///3-hydroxyfuran-2-yl methyl ketone///76NST80C38///Ketone, 3-hydroxy-2-furyl methyl///1-(3-Hydroxy-2-furyl)ethanone #///1-(3-hydroxyfuran-2-yl)ethan-1-one///AKOS025296178///ZINC100217569///ZINC100878831///AK321676///HE029041///HE336639///3(2H)-Furanone, 2-(1-hydroxyethylidene)-///3B1-004539///88511-92-6",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7013245,2697025.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.175273895263672, 1442.2674560546875), (53.003082275390625, 1956.56298828125), (53.039722442626953, 1651.1561279296875), (54.164470672607422, 1413.705810546875), (55.018611907958984, 9642.2568359375), (56.965568542480469, 1492.3045654296875), (62.015468597412109, 1448.8079833984375), (65.03607177734375, 2785.337646484375), (65.039451599121094, 84279.2734375), (66.568084716796875, 1572.281005859375), (70.434677124023438, 1580.208740234375), (74.247146606445312, 1471.249755859375), (86.006584167480469, 5975.0107421875), (86.221244812011719, 1634.591796875), (87.548789978027344, 1677.28369140625), (91.054893493652344, 4261.34130859375), (93.034141540527344, 25496.482421875), (93.07037353515625, 2602.7392578125), (95.049659729003906, 2166.31640625), (97.128929138183594, 1682.708251953125), (97.514793395996094, 2967.57763671875), (98.036613464355469, 10213.8623046875), (101.28504180908203, 1642.731201171875), (106.05018615722656, 2091.490478515625), (107.08592987060547, 3415.7197265625), (109.07701873779297, 2144.326904296875), (110.62474060058594, 1738.5018310546875), (111.04434204101562, 13189.2177734375), (121.02873992919922, 136586.109375), (121.03963470458984, 18268.775390625), (122.03205871582031, 2075.16796875), (124.4400634765625, 1677.3121337890625), (129.15328979492188, 2040.6107177734375), (130.06513977050781, 1697.6392822265625), (131.04969787597656, 2661.77978515625), (148.03904724121094, 2116.507080078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_LGRFSURHDFAFJT-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.010674524853,"LGRFSURHDFAFJT-UHFFFAOYSA-N",67476,"CHEBI:36605","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36605","The cyclic dicarboxylic anhydride that is the anhydride of phthalic acid.","C8H4O3",{"$nulls":3},"InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",{"$nulls":6},148.016043988,"PHTHALIC ANHYDRIDE","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",0,1,0,6811,"http://pubchem.ncbi.nlm.nih.gov/compound/6811","chebi///wikidata","PHTHALIC ANHYDRIDE///Isobenzofuran-1,3-dione///1,3-Isobenzofurandione///85-44-9///1,3-Dioxophthalan///1,3-Phthalandione///2-Benzofuran-1,3-dione///Phthalsaeureanhydrid///Phthalic acid anhydride///o-Phthalic acid anhydride///Phthalandione///Retarder esen///Retarder AK///Retarder PD///Vulkalent B/C///ESEN///1,2-Benzenedicarboxylic acid anhydride///Anidride ftalica///Ftaalzuuranhydride///Ftalowy bezwodnik///Anhydride phtalique///1,2-Benzenedicarboxylic anhydride///Ftalanhydrid///phtalic anhydride///Vulkalent B///NCI-C03601///Wiltrol P///RCRA waste number U190///TGL 6525///Ftalanhydrid [Czech]///CHEBI:36605///Anhydrid kyseliny ftalove///NSC 10431///Ftaalzuuranhydride [Dutch]///RCRA waste no. U190///UNII-UVL263I5BJ///1,3-dihydro-2-benzofuran-1,3-dione///Anidride ftalica [Italian]///Ftalowy bezwodnik [Polish]///Phthalic anhydride (molten)///Anhydride phtalique [French]///Isobenzofuran, 1,3-dihydro-1,3-dioxo-///Phthalsaeureanhydrid [German]///CCRIS 519///1,3-Isobenzofurandione,oxidized///HSDB 4012///Anhydrid kyseliny ftalove [Czech]///LGRFSURHDFAFJT-UHFFFAOYSA-N///EINECS 201-607-5///UN2214",null,67476,"CHEBI:36605","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36605","The cyclic dicarboxylic anhydride that is the anhydride of phthalic acid.","C8H4O3",{"$nulls":3},"InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",{"$nulls":6},148.016043988,"PHTHALIC ANHYDRIDE","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",0,1,0,6811,"http://pubchem.ncbi.nlm.nih.gov/compound/6811","chebi///wikidata","PHTHALIC ANHYDRIDE///Isobenzofuran-1,3-dione///1,3-Isobenzofurandione///85-44-9///1,3-Dioxophthalan///1,3-Phthalandione///2-Benzofuran-1,3-dione///Phthalsaeureanhydrid///Phthalic acid anhydride///o-Phthalic acid anhydride///Phthalandione///Retarder esen///Retarder AK///Retarder PD///Vulkalent B/C///ESEN///1,2-Benzenedicarboxylic acid anhydride///Anidride ftalica///Ftaalzuuranhydride///Ftalowy bezwodnik///Anhydride phtalique///1,2-Benzenedicarboxylic anhydride///Ftalanhydrid///phtalic anhydride///Vulkalent B///NCI-C03601///Wiltrol P///RCRA waste number U190///TGL 6525///Ftalanhydrid [Czech]///CHEBI:36605///Anhydrid kyseliny ftalove///NSC 10431///Ftaalzuuranhydride [Dutch]///RCRA waste no. U190///UNII-UVL263I5BJ///1,3-dihydro-2-benzofuran-1,3-dione///Anidride ftalica [Italian]///Ftalowy bezwodnik [Polish]///Phthalic anhydride (molten)///Anhydride phtalique [French]///Isobenzofuran, 1,3-dihydro-1,3-dioxo-///Phthalsaeureanhydrid [German]///CCRIS 519///1,3-Isobenzofurandione,oxidized///HSDB 4012///Anhydrid kyseliny ftalove [Czech]///LGRFSURHDFAFJT-UHFFFAOYSA-N///EINECS 201-607-5///UN2214",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
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The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase.","C5H8O3S","HMDB01553","http://www.hmdb.ca/metabolites/HMDB01553",null,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",null,"C01180","http://www.genome.jp/dbget-bin/www_bget?C01180","LMFA01060170","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060170","CPD-479",148.019415116,"4-Methylthio-2-oxobutanoic acid","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",0,1,0,473,"http://pubchem.ncbi.nlm.nih.gov/compound/473","chebi///lipidmaps///metacyc///hmdb","4-Methylthio-2-oxobutanoic acid///4-methylthio-2-oxobutanoate///2-keto-4-methylthiobutyric acid///Methylthiobutyric acid///2-oxo-4-methylthiobutanoate///KMTB///ketomethiobutyric acid///2-oxo-4-methylthiobutanoic acid///583-92-6///alpha-Oxo-gamma-methylthiobutyric acid///4-(Methylsulfanyl)-2-oxobutanoic acid///Butanoic acid, 4-(methylthio)-2-oxo-///4-methylthio-2-ketobutanoate///2-oxo-4-methylthio-butanoic acid///2-oxomethionine///alpha-Oxomethionine///alpha-Ketomethionine///KMT///2-Ketothiomethylbutyric acid///gamma-Methiol-keto-butyric acid///S-Methyl-alpha-ketobutyric acid///2-Oxo-4-thiomethylbutyric acid///4-Methylthio-2-ketobutyric acid///2-Keto-4-methylthiobutanoic acid///4-(Methylthio)-2-oxobutanoic acid///AC1Q5RHU///AC1L19BD///alpha-Keto-methiolbutyric acid///SCHEMBL126896///CHEBI:33574///CTK5A8242///HMDB01553///4-Methylthio-2-ketobutanoic acid///SXFSQZDSUWACKX-UHFFFAOYSA-N///2-oxo-4-(methylthio)butyric acid///4-(Methylthio)-2-oxobutyric acid///BDBM154571///4-Methylmercapto-2-oxobutyric acid///4-methylsulfanyl-2-oxo-butanoicacid///4-methylsulfanyl-2-oxobutanoic acid///ZINC1532883///4-(methylthio)-2-oxo-butanoic acid///AR-1I1082///Butanoic acid, 4-methylthio-2-oxo-///LMFA01060170///UNII-286060413U///4-methylsulfanyl-2-oxo-butanoic acid///AKOS006222790///Butanoic acid,4-(methylthio)-2-oxo-///Butyric acid, 4-(methylthio)-2-oxo-",null,117219,"CHEBI:16723///CHEBI:33574","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16723///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33574","A 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase.///The 2-oxo monocarboxylic acid anion derived from 4-methylthio-2-oxobutanoic acid. The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase.","C5H8O3S","HMDB01553","http://www.hmdb.ca/metabolites/HMDB01553",null,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",null,"C01180","http://www.genome.jp/dbget-bin/www_bget?C01180","LMFA01060170","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060170","CPD-479",148.019415116,"4-Methylthio-2-oxobutanoic acid","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",0,1,0,473,"http://pubchem.ncbi.nlm.nih.gov/compound/473","chebi///lipidmaps///metacyc///hmdb","4-Methylthio-2-oxobutanoic acid///4-methylthio-2-oxobutanoate///2-keto-4-methylthiobutyric acid///Methylthiobutyric acid///2-oxo-4-methylthiobutanoate///KMTB///ketomethiobutyric acid///2-oxo-4-methylthiobutanoic acid///583-92-6///alpha-Oxo-gamma-methylthiobutyric acid///4-(Methylsulfanyl)-2-oxobutanoic acid///Butanoic acid, 4-(methylthio)-2-oxo-///4-methylthio-2-ketobutanoate///2-oxo-4-methylthio-butanoic acid///2-oxomethionine///alpha-Oxomethionine///alpha-Ketomethionine///KMT///2-Ketothiomethylbutyric acid///gamma-Methiol-keto-butyric acid///S-Methyl-alpha-ketobutyric acid///2-Oxo-4-thiomethylbutyric acid///4-Methylthio-2-ketobutyric acid///2-Keto-4-methylthiobutanoic acid///4-(Methylthio)-2-oxobutanoic acid///AC1Q5RHU///AC1L19BD///alpha-Keto-methiolbutyric acid///SCHEMBL126896///CHEBI:33574///CTK5A8242///HMDB01553///4-Methylthio-2-ketobutanoic acid///SXFSQZDSUWACKX-UHFFFAOYSA-N///2-oxo-4-(methylthio)butyric acid///4-(Methylthio)-2-oxobutyric acid///BDBM154571///4-Methylmercapto-2-oxobutyric acid///4-methylsulfanyl-2-oxo-butanoicacid///4-methylsulfanyl-2-oxobutanoic acid///ZINC1532883///4-(methylthio)-2-oxo-butanoic acid///AR-1I1082///Butanoic acid, 4-methylthio-2-oxo-///LMFA01060170///UNII-286060413U///4-methylsulfanyl-2-oxo-butanoic acid///AKOS006222790///Butanoic acid,4-(methylthio)-2-oxo-///Butyric acid, 4-(methylthio)-2-oxo-",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7013245,2697025.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.175273895263672, 1442.2674560546875), (53.003082275390625, 1956.56298828125), (53.039722442626953, 1651.1561279296875), (54.164470672607422, 1413.705810546875), (55.018611907958984, 9642.2568359375), (56.965568542480469, 1492.3045654296875), (62.015468597412109, 1448.8079833984375), (65.03607177734375, 2785.337646484375), (65.039451599121094, 84279.2734375), (66.568084716796875, 1572.281005859375), (70.434677124023438, 1580.208740234375), (74.247146606445312, 1471.249755859375), (86.006584167480469, 5975.0107421875), (86.221244812011719, 1634.591796875), (87.548789978027344, 1677.28369140625), (91.054893493652344, 4261.34130859375), (93.034141540527344, 25496.482421875), (93.07037353515625, 2602.7392578125), (95.049659729003906, 2166.31640625), (97.128929138183594, 1682.708251953125), (97.514793395996094, 2967.57763671875), (98.036613464355469, 10213.8623046875), (101.28504180908203, 1642.731201171875), (106.05018615722656, 2091.490478515625), (107.08592987060547, 3415.7197265625), (109.07701873779297, 2144.326904296875), (110.62474060058594, 1738.5018310546875), (111.04434204101562, 13189.2177734375), (121.02873992919922, 136586.109375), (121.03963470458984, 18268.775390625), (122.03205871582031, 2075.16796875), (124.4400634765625, 1677.3121337890625), (129.15328979492188, 2040.6107177734375), (130.06513977050781, 1697.6392822265625), (131.04969787597656, 2661.77978515625), (148.03904724121094, 2116.507080078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_FUHQFAMVYDIUKL-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000244261074699,"FUHQFAMVYDIUKL-UHFFFAOYSA-N",31746,{"$nulls":3},"C2H4N4O4",{"$nulls":3},"InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N",{"$nulls":6},148.023254608,"1,1-Diamino-2,2-dinitroethylene","InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N","InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N",0,1,0,536770,"http://pubchem.ncbi.nlm.nih.gov/compound/536770","wikidata","1,1-Diamino-2,2-dinitroethylene///FOX-7///dade///2,2-dinitroethene-1,1-diamine///FOX7///UNII-3B2KYV7C3F///145250-81-3///FUHQFAMVYDIUKL-UHFFFAOYSA-N///ST038194///ZERO/001524///DADNE///AC1LBJB7///dinitroethene-1,1-diamine///3B2KYV7C3F///Ex050///SCHEMBL719016///AC1Q28F7///1,1-diamino-2,2-dinitroethene///2,2-Dinitro-1,1-ethenediamine///AR-1I3445///SBB012622///STK765190///ZINC19324383///2,2-Dinitro-1,1-ethylenediamine #///Ethene-1,1-diamine, 2,2-dinitro-///AKOS005616385///MCULE-7753479372///OR039784///OR221860///TL8001000///3B1-001371",null,31746,{"$nulls":3},"C2H4N4O4",{"$nulls":3},"InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N",{"$nulls":6},148.023254608,"1,1-Diamino-2,2-dinitroethylene","InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N","InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N",0,1,0,536770,"http://pubchem.ncbi.nlm.nih.gov/compound/536770","wikidata","1,1-Diamino-2,2-dinitroethylene///FOX-7///dade///2,2-dinitroethene-1,1-diamine///FOX7///UNII-3B2KYV7C3F///145250-81-3///FUHQFAMVYDIUKL-UHFFFAOYSA-N///ST038194///ZERO/001524///DADNE///AC1LBJB7///dinitroethene-1,1-diamine///3B2KYV7C3F///Ex050///SCHEMBL719016///AC1Q28F7///1,1-diamino-2,2-dinitroethene///2,2-Dinitro-1,1-ethenediamine///AR-1I3445///SBB012622///STK765190///ZINC19324383///2,2-Dinitro-1,1-ethylenediamine #///Ethene-1,1-diamine, 2,2-dinitro-///AKOS005616385///MCULE-7753479372///OR039784///OR221860///TL8001000///3B1-001371",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7013245,2697025.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.175273895263672, 1442.2674560546875), (53.003082275390625, 1956.56298828125), (53.039722442626953, 1651.1561279296875), (54.164470672607422, 1413.705810546875), (55.018611907958984, 9642.2568359375), (56.965568542480469, 1492.3045654296875), (62.015468597412109, 1448.8079833984375), (65.03607177734375, 2785.337646484375), (65.039451599121094, 84279.2734375), (66.568084716796875, 1572.281005859375), (70.434677124023438, 1580.208740234375), (74.247146606445312, 1471.249755859375), (86.006584167480469, 5975.0107421875), (86.221244812011719, 1634.591796875), (87.548789978027344, 1677.28369140625), (91.054893493652344, 4261.34130859375), (93.034141540527344, 25496.482421875), (93.07037353515625, 2602.7392578125), (95.049659729003906, 2166.31640625), (97.128929138183594, 1682.708251953125), (97.514793395996094, 2967.57763671875), (98.036613464355469, 10213.8623046875), (101.28504180908203, 1642.731201171875), (106.05018615722656, 2091.490478515625), (107.08592987060547, 3415.7197265625), (109.07701873779297, 2144.326904296875), (110.62474060058594, 1738.5018310546875), (111.04434204101562, 13189.2177734375), (121.02873992919922, 136586.109375), (121.03963470458984, 18268.775390625), (122.03205871582031, 2075.16796875), (124.4400634765625, 1677.3121337890625), (129.15328979492188, 2040.6107177734375), (130.06513977050781, 1697.6392822265625), (131.04969787597656, 2661.77978515625), (148.03904724121094, 2116.507080078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RIYPSXBGLXRZNJ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000510482505821,"RIYPSXBGLXRZNJ-UHFFFAOYSA-N",107039,{"$nulls":3},"C3H8FO2P",{"$nulls":3},"InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",{"$nulls":6},126.024594346,"Ethyl methylphosphonofluoridate","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",0,1,0,160541,"http://pubchem.ncbi.nlm.nih.gov/compound/160541","wikidata","Ethyl methylphosphonofluoridate///Phoshonofluoridic acid, methyl-, ethyl ester///673-97-2///AC1L4NSX///AC1Q4OW0///Ethyl methyl phosphonofluoridate///SCHEMBL4811097///Methylethoxyfluorophosphine oxide///o-ethyl methylphosphonofluoridate///CTK5C6119///Ethyl methylphosphonofluoridoate #///RIYPSXBGLXRZNJ-UHFFFAOYSA-N///AR-1I9803///AR-1I9804///1-[fluoro(methyl)phosphoryl]oxyethane///AKOS006275979///OR325060///Phosphonofluoridic acid, methyl-, ethyl ester///Phosphonofluoridicacid, P-methyl-, ethyl ester///METHYLPHOSPHONIC ACID ETHYL ESTER FLUORIDE///Phosphonofluoridic acid, P-methyl-, ethyl ester///Methylphoshonic acid, fluoroanhydride-, ethyl ester",null,107039,{"$nulls":3},"C3H8FO2P",{"$nulls":3},"InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",{"$nulls":6},126.024594346,"Ethyl methylphosphonofluoridate","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",0,1,0,160541,"http://pubchem.ncbi.nlm.nih.gov/compound/160541","wikidata","Ethyl methylphosphonofluoridate///Phoshonofluoridic acid, methyl-, ethyl ester///673-97-2///AC1L4NSX///AC1Q4OW0///Ethyl methyl phosphonofluoridate///SCHEMBL4811097///Methylethoxyfluorophosphine oxide///o-ethyl methylphosphonofluoridate///CTK5C6119///Ethyl methylphosphonofluoridoate #///RIYPSXBGLXRZNJ-UHFFFAOYSA-N///AR-1I9803///AR-1I9804///1-[fluoro(methyl)phosphoryl]oxyethane///AKOS006275979///OR325060///Phosphonofluoridic acid, methyl-, ethyl ester///Phosphonofluoridicacid, P-methyl-, ethyl ester///METHYLPHOSPHONIC ACID ETHYL ESTER FLUORIDE///Phosphonofluoridic acid, P-methyl-, ethyl ester///Methylphoshonic acid, fluoroanhydride-, ethyl ester",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7013245,2697025.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.175273895263672, 1442.2674560546875), (53.003082275390625, 1956.56298828125), (53.039722442626953, 1651.1561279296875), (54.164470672607422, 1413.705810546875), (55.018611907958984, 9642.2568359375), (56.965568542480469, 1492.3045654296875), (62.015468597412109, 1448.8079833984375), (65.03607177734375, 2785.337646484375), (65.039451599121094, 84279.2734375), (66.568084716796875, 1572.281005859375), (70.434677124023438, 1580.208740234375), (74.247146606445312, 1471.249755859375), (86.006584167480469, 5975.0107421875), (86.221244812011719, 1634.591796875), (87.548789978027344, 1677.28369140625), (91.054893493652344, 4261.34130859375), (93.034141540527344, 25496.482421875), (93.07037353515625, 2602.7392578125), (95.049659729003906, 2166.31640625), (97.128929138183594, 1682.708251953125), (97.514793395996094, 2967.57763671875), (98.036613464355469, 10213.8623046875), (101.28504180908203, 1642.731201171875), (106.05018615722656, 2091.490478515625), (107.08592987060547, 3415.7197265625), (109.07701873779297, 2144.326904296875), (110.62474060058594, 1738.5018310546875), (111.04434204101562, 13189.2177734375), (121.02873992919922, 136586.109375), (121.03963470458984, 18268.775390625), (122.03205871582031, 2075.16796875), (124.4400634765625, 1677.3121337890625), (129.15328979492188, 2040.6107177734375), (130.06513977050781, 1697.6392822265625), (131.04969787597656, 2661.77978515625), (148.03904724121094, 2116.507080078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KBPBOWBQRUXMFV-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000486772684033,"KBPBOWBQRUXMFV-UHFFFAOYSA-N",59822,{"$nulls":3},"C5H6N2S","HMDB33152","http://www.hmdb.ca/metabolites/HMDB33152",null,"InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",{"$nulls":6},126.025169192,"2-(Methylthio)pyrazine","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",0,1,0,519907,"http://pubchem.ncbi.nlm.nih.gov/compound/519907","hmdb","2-(Methylthio)pyrazine///2-Methylthiopyrazine///21948-70-9///Pyrazine, (methylthio)-///Methyl pyrazinyl sulfide///2-(Methylsulfanyl)pyrazine///(Methylthio)pyrazine///2-methylsulfanylpyrazine///Pyrazinyl methyl sulfide///2-Methylsulfanyl-pyrazine///Pyrazine, 2-(methylthio)-///UNII-R1C97E3A4F///KBPBOWBQRUXMFV-UHFFFAOYSA-N///ST51016189///ZINC00156980///2-methylthio pyrazine///PubChem8604///pyrazinylmethyl sulfide///AC1LATAZ///ACMC-1CBWJ///2-(methylmercapto)pyrazine///DSSTox_CID_27491///DSSTox_RID_82379///DSSTox_GSID_47491///KSC497E2P///CHEMBL94743///W323101_ALDRICH///R1C97E3A4F///SCHEMBL1617422///Jsp004457///CTK3J7227///ZINC156980///ACT01756///Tox21_302534///ANW-24636///CM0172///AKOS006221647///AM84779///MCULE-8176474573///TRA-0183728///NCGC00256645-01///AJ-13930///AK-41535///AN-17895///BR-41535///CJ-01567///HE000458///KB-66992///L313///ZB006497///CAS-21948-70-9///DB-045731///ST2404506///TR-010293///FT-0608839///M1821///S-1938///A815774///I09-0076///Q-100274",null,59822,{"$nulls":3},"C5H6N2S","HMDB33152","http://www.hmdb.ca/metabolites/HMDB33152",null,"InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",{"$nulls":6},126.025169192,"2-(Methylthio)pyrazine","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",0,1,0,519907,"http://pubchem.ncbi.nlm.nih.gov/compound/519907","hmdb","2-(Methylthio)pyrazine///2-Methylthiopyrazine///21948-70-9///Pyrazine, (methylthio)-///Methyl pyrazinyl sulfide///2-(Methylsulfanyl)pyrazine///(Methylthio)pyrazine///2-methylsulfanylpyrazine///Pyrazinyl methyl sulfide///2-Methylsulfanyl-pyrazine///Pyrazine, 2-(methylthio)-///UNII-R1C97E3A4F///KBPBOWBQRUXMFV-UHFFFAOYSA-N///ST51016189///ZINC00156980///2-methylthio pyrazine///PubChem8604///pyrazinylmethyl sulfide///AC1LATAZ///ACMC-1CBWJ///2-(methylmercapto)pyrazine///DSSTox_CID_27491///DSSTox_RID_82379///DSSTox_GSID_47491///KSC497E2P///CHEMBL94743///W323101_ALDRICH///R1C97E3A4F///SCHEMBL1617422///Jsp004457///CTK3J7227///ZINC156980///ACT01756///Tox21_302534///ANW-24636///CM0172///AKOS006221647///AM84779///MCULE-8176474573///TRA-0183728///NCGC00256645-01///AJ-13930///AK-41535///AN-17895///BR-41535///CJ-01567///HE000458///KB-66992///L313///ZB006497///CAS-21948-70-9///DB-045731///ST2404506///TR-010293///FT-0608839///M1821///S-1938///A815774///I09-0076///Q-100274",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7013245,2697025.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.175273895263672, 1442.2674560546875), (53.003082275390625, 1956.56298828125), (53.039722442626953, 1651.1561279296875), (54.164470672607422, 1413.705810546875), (55.018611907958984, 9642.2568359375), (56.965568542480469, 1492.3045654296875), (62.015468597412109, 1448.8079833984375), (65.03607177734375, 2785.337646484375), (65.039451599121094, 84279.2734375), (66.568084716796875, 1572.281005859375), (70.434677124023438, 1580.208740234375), (74.247146606445312, 1471.249755859375), (86.006584167480469, 5975.0107421875), (86.221244812011719, 1634.591796875), (87.548789978027344, 1677.28369140625), (91.054893493652344, 4261.34130859375), (93.034141540527344, 25496.482421875), (93.07037353515625, 2602.7392578125), (95.049659729003906, 2166.31640625), (97.128929138183594, 1682.708251953125), (97.514793395996094, 2967.57763671875), (98.036613464355469, 10213.8623046875), (101.28504180908203, 1642.731201171875), (106.05018615722656, 2091.490478515625), (107.08592987060547, 3415.7197265625), (109.07701873779297, 2144.326904296875), (110.62474060058594, 1738.5018310546875), (111.04434204101562, 13189.2177734375), (121.02873992919922, 136586.109375), (121.03963470458984, 18268.775390625), (122.03205871582031, 2075.16796875), (124.4400634765625, 1677.3121337890625), (129.15328979492188, 2040.6107177734375), (130.06513977050781, 1697.6392822265625), (131.04969787597656, 2661.77978515625), (148.03904724121094, 2116.507080078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VQFGDOHENLRPFB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000442520459911,"VQFGDOHENLRPFB-UHFFFAOYSA-N",129889,{"$nulls":3},"C5H6N2S","HMDB36186","http://www.hmdb.ca/metabolites/HMDB36186",null,"InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N",{"$nulls":6},126.025169192,"2-Mercaptomethylpyrazine","InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N","InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N",0,1,0,62145,"http://pubchem.ncbi.nlm.nih.gov/compound/62145","hmdb","2-Mercaptomethylpyrazine///59021-02-2///pyrazin-2-ylmethanethiol///Pyrazinemethanethiol///2-Pyrazinemethanethiol///Pyrazinylmethyl mercaptan///UNII-CUV3XV379F///BRN 0878425///Pyrazine, 2-mercaptomethyl-///FEMA No. 3299///2-(mercaptomethyl)pyrazine///2-pyrazinylmethanethiol///AC1L1WKM///CUV3XV379F///MERCAPTOMETHYL PYRAZINE///SCHEMBL1325918///CTK1G9452///ZINC8100931///QC-277///ZINC08100931///AKOS006271823///AK341939///AN-39667///HE029129///HE287891///HE357013///R549///KB-173424///LS-127616///TC-020280///FT-0655797///A832113///I14-1049",null,129889,{"$nulls":3},"C5H6N2S","HMDB36186","http://www.hmdb.ca/metabolites/HMDB36186",null,"InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N",{"$nulls":6},126.025169192,"2-Mercaptomethylpyrazine","InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N","InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N",0,1,0,62145,"http://pubchem.ncbi.nlm.nih.gov/compound/62145","hmdb","2-Mercaptomethylpyrazine///59021-02-2///pyrazin-2-ylmethanethiol///Pyrazinemethanethiol///2-Pyrazinemethanethiol///Pyrazinylmethyl mercaptan///UNII-CUV3XV379F///BRN 0878425///Pyrazine, 2-mercaptomethyl-///FEMA No. 3299///2-(mercaptomethyl)pyrazine///2-pyrazinylmethanethiol///AC1L1WKM///CUV3XV379F///MERCAPTOMETHYL PYRAZINE///SCHEMBL1325918///CTK1G9452///ZINC8100931///QC-277///ZINC08100931///AKOS006271823///AK341939///AN-39667///HE029129///HE287891///HE357013///R549///KB-173424///LS-127616///TC-020280///FT-0655797///A832113///I14-1049",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
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(74.247146606445312, 1471.249755859375), (86.006584167480469, 5975.0107421875), (86.221244812011719, 1634.591796875), (87.548789978027344, 1677.28369140625), (91.054893493652344, 4261.34130859375), (93.034141540527344, 25496.482421875), (93.07037353515625, 2602.7392578125), (95.049659729003906, 2166.31640625), (97.128929138183594, 1682.708251953125), (97.514793395996094, 2967.57763671875), (98.036613464355469, 10213.8623046875), (101.28504180908203, 1642.731201171875), (106.05018615722656, 2091.490478515625), (107.08592987060547, 3415.7197265625), (109.07701873779297, 2144.326904296875), (110.62474060058594, 1738.5018310546875), (111.04434204101562, 13189.2177734375), (121.02873992919922, 136586.109375), (121.03963470458984, 18268.775390625), (122.03205871582031, 2075.16796875), (124.4400634765625, 1677.3121337890625), (129.15328979492188, 2040.6107177734375), (130.06513977050781, 1697.6392822265625), (131.04969787597656, 2661.77978515625), (148.03904724121094, 2116.507080078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DLEGDLSLRSOURQ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.29077885492e-05,"d":"1.29E-05"},"DLEGDLSLRSOURQ-UHFFFAOYSA-N",23075,{"$nulls":3},"C4H5F3O",{"$nulls":3},"InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",{"$nulls":6},126.02924944,"FLUROXENE","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",0,1,0,9844,"http://pubchem.ncbi.nlm.nih.gov/compound/9844","wikidata","FLUROXENE///2,2,2-Trifluoroethyl vinyl ether///406-90-6///(2,2,2-Trifluoroethoxy)ethene///Fluoromar///Flurossene [DCIT]///Fluroxenum [INN-Latin]///Ethene, (2,2,2-trifluoroethoxy)-///Fluroxeno [INN-Spanish]///UNII-FO7JHA3G03///C4H5F3O///2-ethenoxy-1,1,1-trifluoroethane///Fluroxene [Anaesthetics, volatile]///EINECS 206-977-1///Ether, 2,2,2-trifluoroethyl vinyl///BRN 1745876///Flurossene///Fluroxenum///Fluroxeno///Fluoromar (TN)///Fluroxene (USAN)///ACMC-1AFWH///Fluroxene [USAN:INN]///AC1L1TYA///Fluroxene [USAN:INN:NF]///FO7JHA3G03///SCHEMBL60167///AC1Q4K88///CHEMBL141446///CTK4I3570///(2,2,2-Trifluoroethoxy)ethylene///DLEGDLSLRSOURQ-UHFFFAOYSA-N///HMS3264D10///KST-1A4827///Pharmakon1600-01506162///2,2,2-trifluoro-1-vinyloxyethane///Ethene,(2,2,2-trifluoroethoxy)-///HY-B1163///ZINC2040641///AR-1A1815///NSC760364///PC4526///SBB085620///ZINC02040641///AKOS009159362///2,2,2-TRIFLUOROETHYLVINYLETHER///CCG-213622///CS-4763///NSC-760364///2-ethenoxy-1,1,1-tris(fluoranyl)ethane///CJ-32404///KB-16190///LS-67893///OR022963///OR168230///TC-171524///FT-0609045///X2021///D04237///A825240///I14-90534",null,23075,{"$nulls":3},"C4H5F3O",{"$nulls":3},"InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",{"$nulls":6},126.02924944,"FLUROXENE","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",0,1,0,9844,"http://pubchem.ncbi.nlm.nih.gov/compound/9844","wikidata","FLUROXENE///2,2,2-Trifluoroethyl vinyl ether///406-90-6///(2,2,2-Trifluoroethoxy)ethene///Fluoromar///Flurossene [DCIT]///Fluroxenum [INN-Latin]///Ethene, (2,2,2-trifluoroethoxy)-///Fluroxeno [INN-Spanish]///UNII-FO7JHA3G03///C4H5F3O///2-ethenoxy-1,1,1-trifluoroethane///Fluroxene [Anaesthetics, volatile]///EINECS 206-977-1///Ether, 2,2,2-trifluoroethyl vinyl///BRN 1745876///Flurossene///Fluroxenum///Fluroxeno///Fluoromar (TN)///Fluroxene (USAN)///ACMC-1AFWH///Fluroxene [USAN:INN]///AC1L1TYA///Fluroxene [USAN:INN:NF]///FO7JHA3G03///SCHEMBL60167///AC1Q4K88///CHEMBL141446///CTK4I3570///(2,2,2-Trifluoroethoxy)ethylene///DLEGDLSLRSOURQ-UHFFFAOYSA-N///HMS3264D10///KST-1A4827///Pharmakon1600-01506162///2,2,2-trifluoro-1-vinyloxyethane///Ethene,(2,2,2-trifluoroethoxy)-///HY-B1163///ZINC2040641///AR-1A1815///NSC760364///PC4526///SBB085620///ZINC02040641///AKOS009159362///2,2,2-TRIFLUOROETHYLVINYLETHER///CCG-213622///CS-4763///NSC-760364///2-ethenoxy-1,1,1-tris(fluoranyl)ethane///CJ-32404///KB-16190///LS-67893///OR022963///OR168230///TC-171524///FT-0609045///X2021///D04237///A825240///I14-90534",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
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","C6H6O3","HMDB30776","http://www.hmdb.ca/metabolites/HMDB30776",null,"InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N",null,"C11918","http://www.genome.jp/dbget-bin/www_bget?C11918",null,null,"CPD-15508",126.031694052,"MALTOL","InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N",0,1,0,8369,"http://pubchem.ncbi.nlm.nih.gov/compound/8369","chebi///wikidata///metacyc///hmdb","MALTOL///3-Hydroxy-2-methyl-4-pyrone///118-71-8///3-Hydroxy-2-methyl-4H-pyran-4-one///Larixinic acid///Palatone///Talmon///Vetol///Larixic acid///Corps praline///2-Methyl pyromeconic acid///4H-Pyran-4-one, 3-hydroxy-2-methyl-///3-Hydroxy-2-methyl-pyran-4-one///2-Methyl-3-hydroxy-4-pyrone///Maltol (natural)///2-Methyl-3-hydroxypyrone///Veltol///2-Methylpyromeconic acid///3-hydroxy-2-methylpyran-4-one///3-Hydroxy-2-methylpyrone///2-Methyl-3-oxy-gamma-pyrone///3-Hydroxy-2-methyl-4-pyranone///3-Hydroxy-2-methyl-gamma-pyrone///NSC2829///NSC 2829///3-Hydroxy-2-methyl-.gamma.-pyrone///UNII-3A9RD92BS4///FEMA No. 2656///CCRIS 3467///2-methyl-3-hydroxy-4-pyranone///CHEBI:69438///3-Hydroxy-2-methyl-1,4-pyrone///XPCTZQVDEJYUGT-UHFFFAOYSA-N///EINECS 204-271-8///BRN 0112169///AI3-18547///DSSTox_CID_5523///DSSTox_RID_77818///DSSTox_GSID_25523///WLN: T6O DVJ B1 CQ///CAS-118-71-8///SMR000059093///Methylmaltol///Maltol solution///Maltol FCC IV///Spectrum_001419///ACMC-1BSCT///SpecPlus_000443///AC1L1QUQ///Spectrum2_001795",null,142752,"CHEBI:69438","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69438","A natural product found in Cordyceps sinensis. ","C6H6O3","HMDB30776","http://www.hmdb.ca/metabolites/HMDB30776",null,"InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N",null,"C11918","http://www.genome.jp/dbget-bin/www_bget?C11918",null,null,"CPD-15508",126.031694052,"MALTOL","InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N",0,1,0,8369,"http://pubchem.ncbi.nlm.nih.gov/compound/8369","chebi///wikidata///metacyc///hmdb","MALTOL///3-Hydroxy-2-methyl-4-pyrone///118-71-8///3-Hydroxy-2-methyl-4H-pyran-4-one///Larixinic acid///Palatone///Talmon///Vetol///Larixic acid///Corps praline///2-Methyl pyromeconic acid///4H-Pyran-4-one, 3-hydroxy-2-methyl-///3-Hydroxy-2-methyl-pyran-4-one///2-Methyl-3-hydroxy-4-pyrone///Maltol (natural)///2-Methyl-3-hydroxypyrone///Veltol///2-Methylpyromeconic acid///3-hydroxy-2-methylpyran-4-one///3-Hydroxy-2-methylpyrone///2-Methyl-3-oxy-gamma-pyrone///3-Hydroxy-2-methyl-4-pyranone///3-Hydroxy-2-methyl-gamma-pyrone///NSC2829///NSC 2829///3-Hydroxy-2-methyl-.gamma.-pyrone///UNII-3A9RD92BS4///FEMA No. 2656///CCRIS 3467///2-methyl-3-hydroxy-4-pyranone///CHEBI:69438///3-Hydroxy-2-methyl-1,4-pyrone///XPCTZQVDEJYUGT-UHFFFAOYSA-N///EINECS 204-271-8///BRN 0112169///AI3-18547///DSSTox_CID_5523///DSSTox_RID_77818///DSSTox_GSID_25523///WLN: T6O DVJ B1 CQ///CAS-118-71-8///SMR000059093///Methylmaltol///Maltol solution///Maltol FCC IV///Spectrum_001419///ACMC-1BSCT///SpecPlus_000443///AC1L1QUQ///Spectrum2_001795",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7013245,2697025.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.175273895263672, 1442.2674560546875), (53.003082275390625, 1956.56298828125), (53.039722442626953, 1651.1561279296875), (54.164470672607422, 1413.705810546875), (55.018611907958984, 9642.2568359375), (56.965568542480469, 1492.3045654296875), (62.015468597412109, 1448.8079833984375), (65.03607177734375, 2785.337646484375), (65.039451599121094, 84279.2734375), (66.568084716796875, 1572.281005859375), (70.434677124023438, 1580.208740234375), (74.247146606445312, 1471.249755859375), (86.006584167480469, 5975.0107421875), (86.221244812011719, 1634.591796875), (87.548789978027344, 1677.28369140625), (91.054893493652344, 4261.34130859375), (93.034141540527344, 25496.482421875), (93.07037353515625, 2602.7392578125), (95.049659729003906, 2166.31640625), (97.128929138183594, 1682.708251953125), (97.514793395996094, 2967.57763671875), (98.036613464355469, 10213.8623046875), (101.28504180908203, 1642.731201171875), (106.05018615722656, 2091.490478515625), (107.08592987060547, 3415.7197265625), (109.07701873779297, 2144.326904296875), (110.62474060058594, 1738.5018310546875), (111.04434204101562, 13189.2177734375), (121.02873992919922, 136586.109375), (121.03963470458984, 18268.775390625), (122.03205871582031, 2075.16796875), (124.4400634765625, 1677.3121337890625), (129.15328979492188, 2040.6107177734375), (130.06513977050781, 1697.6392822265625), (131.04969787597656, 2661.77978515625), (148.03904724121094, 2116.507080078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NSYSSMYQPLSPOD-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0117835825089,"NSYSSMYQPLSPOD-UHFFFAOYSA-N",83665,"CHEBI:16458///CHEBI:57778","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16458///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57778","Conjugate base of triacetate lactone arising from deprotonation of the 4-hydroxy group; major species at pH 7.3.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",null,"C02752","http://www.genome.jp/dbget-bin/www_bget?C02752",null,null,"CPD-6862",126.031694052,"4-Hydroxy-6-methyl-2-pyrone","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",0,1,0,54675757,"http://pubchem.ncbi.nlm.nih.gov/compound/54675757","chebi///wikidata///metacyc","4-Hydroxy-6-methyl-2-pyrone///675-10-5///2-Hydroxy-6-methyl-4H-pyran-4-one///4-Hydroxy-6-methyl-2H-pyran-2-one///4-hydroxy-6-methylpyran-2-one///Triacetate lactone///70254-61-4///Triacetic acid lactone///2H-PYRAN-2-ONE, 4-HYDROXY-6-METHYL-///6-methyl-4-hydroxy-2-pyrone///6-Methyl-4-hydroxypyron-(2)///CHEMBL54907///CCRIS 3600///2-hydroxy-6-methylpyran-4-one///4-Hydroxy-6-methylpyran-4-one///CHEBI:16458///NSYSSMYQPLSPOD-UHFFFAOYSA-N///EINECS 211-619-2///NSC 34625///3,5-Dihydroxysorbic acid delta-lactone///BRN 0113815///PubChem9569///Spectrum_001904///SpecPlus_000816///Spectrum2_001978///Spectrum3_001720///Spectrum4_001907///Spectrum5_000594///4-hydroxy-6-methylpyrone///6-methyl-4-hydroxypyrone///ACMC-1BI0S///4-hydroxy-6-methyl-pyrone///4-hydroxy-6-methylpyranone///UNII-S1S883S4EE///4-hydroxy-6-methyl pyranone///BSPBio_003340///H43415_ALDRICH///KBioGR_002500///KBioSS_002438///KSC356A1J///DivK1c_006912///SCHEMBL320025///SCHEMBL918518///SPECTRUM1600759///SPBio_002135///S1S883S4EE///4-hydroxy-6-methyl pyr-2-one///4-Hydroxy-6-Methyl-a-pyrone;///6-Methyl-4-hydroxypyran-2-one///55850_FLUKA",null,83665,"CHEBI:16458///CHEBI:57778","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16458///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57778","Conjugate base of triacetate lactone arising from deprotonation of the 4-hydroxy group; major species at pH 7.3.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",null,"C02752","http://www.genome.jp/dbget-bin/www_bget?C02752",null,null,"CPD-6862",126.031694052,"4-Hydroxy-6-methyl-2-pyrone","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",0,1,0,54675757,"http://pubchem.ncbi.nlm.nih.gov/compound/54675757","chebi///wikidata///metacyc","4-Hydroxy-6-methyl-2-pyrone///675-10-5///2-Hydroxy-6-methyl-4H-pyran-4-one///4-Hydroxy-6-methyl-2H-pyran-2-one///4-hydroxy-6-methylpyran-2-one///Triacetate lactone///70254-61-4///Triacetic acid lactone///2H-PYRAN-2-ONE, 4-HYDROXY-6-METHYL-///6-methyl-4-hydroxy-2-pyrone///6-Methyl-4-hydroxypyron-(2)///CHEMBL54907///CCRIS 3600///2-hydroxy-6-methylpyran-4-one///4-Hydroxy-6-methylpyran-4-one///CHEBI:16458///NSYSSMYQPLSPOD-UHFFFAOYSA-N///EINECS 211-619-2///NSC 34625///3,5-Dihydroxysorbic acid delta-lactone///BRN 0113815///PubChem9569///Spectrum_001904///SpecPlus_000816///Spectrum2_001978///Spectrum3_001720///Spectrum4_001907///Spectrum5_000594///4-hydroxy-6-methylpyrone///6-methyl-4-hydroxypyrone///ACMC-1BI0S///4-hydroxy-6-methyl-pyrone///4-hydroxy-6-methylpyranone///UNII-S1S883S4EE///4-hydroxy-6-methyl pyranone///BSPBio_003340///H43415_ALDRICH///KBioGR_002500///KBioSS_002438///KSC356A1J///DivK1c_006912///SCHEMBL320025///SCHEMBL918518///SPECTRUM1600759///SPBio_002135///S1S883S4EE///4-hydroxy-6-methyl pyr-2-one///4-Hydroxy-6-Methyl-a-pyrone;///6-Methyl-4-hydroxypyran-2-one///55850_FLUKA",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7013245,2697025.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.175273895263672, 1442.2674560546875), (53.003082275390625, 1956.56298828125), (53.039722442626953, 1651.1561279296875), (54.164470672607422, 1413.705810546875), (55.018611907958984, 9642.2568359375), (56.965568542480469, 1492.3045654296875), (62.015468597412109, 1448.8079833984375), (65.03607177734375, 2785.337646484375), (65.039451599121094, 84279.2734375), (66.568084716796875, 1572.281005859375), (70.434677124023438, 1580.208740234375), (74.247146606445312, 1471.249755859375), (86.006584167480469, 5975.0107421875), (86.221244812011719, 1634.591796875), (87.548789978027344, 1677.28369140625), (91.054893493652344, 4261.34130859375), (93.034141540527344, 25496.482421875), (93.07037353515625, 2602.7392578125), (95.049659729003906, 2166.31640625), (97.128929138183594, 1682.708251953125), (97.514793395996094, 2967.57763671875), (98.036613464355469, 10213.8623046875), (101.28504180908203, 1642.731201171875), (106.05018615722656, 2091.490478515625), (107.08592987060547, 3415.7197265625), (109.07701873779297, 2144.326904296875), (110.62474060058594, 1738.5018310546875), (111.04434204101562, 13189.2177734375), (121.02873992919922, 136586.109375), (121.03963470458984, 18268.775390625), (122.03205871582031, 2075.16796875), (124.4400634765625, 1677.3121337890625), (129.15328979492188, 2040.6107177734375), (130.06513977050781, 1697.6392822265625), (131.04969787597656, 2661.77978515625), (148.03904724121094, 2116.507080078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MFGALGYVFGDXIX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00880639765584,"MFGALGYVFGDXIX-UHFFFAOYSA-N",189875,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",0,0,0,{"$nulls":5},189875,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",0,0,0,{"$nulls":5},349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7013245,2697025.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.175273895263672, 1442.2674560546875), (53.003082275390625, 1956.56298828125), (53.039722442626953, 1651.1561279296875), (54.164470672607422, 1413.705810546875), (55.018611907958984, 9642.2568359375), (56.965568542480469, 1492.3045654296875), (62.015468597412109, 1448.8079833984375), (65.03607177734375, 2785.337646484375), (65.039451599121094, 84279.2734375), (66.568084716796875, 1572.281005859375), (70.434677124023438, 1580.208740234375), (74.247146606445312, 1471.249755859375), (86.006584167480469, 5975.0107421875), (86.221244812011719, 1634.591796875), (87.548789978027344, 1677.28369140625), (91.054893493652344, 4261.34130859375), (93.034141540527344, 25496.482421875), (93.07037353515625, 2602.7392578125), (95.049659729003906, 2166.31640625), (97.128929138183594, 1682.708251953125), (97.514793395996094, 2967.57763671875), (98.036613464355469, 10213.8623046875), (101.28504180908203, 1642.731201171875), (106.05018615722656, 2091.490478515625), (107.08592987060547, 3415.7197265625), (109.07701873779297, 2144.326904296875), (110.62474060058594, 1738.5018310546875), (111.04434204101562, 13189.2177734375), (121.02873992919922, 136586.109375), (121.03963470458984, 18268.775390625), (122.03205871582031, 2075.16796875), (124.4400634765625, 1677.3121337890625), (129.15328979492188, 2040.6107177734375), (130.06513977050781, 1697.6392822265625), (131.04969787597656, 2661.77978515625), (148.03904724121094, 2116.507080078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WQGWDDDVZFFDIG-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0217270865784,"WQGWDDDVZFFDIG-UHFFFAOYSA-N",136231,"CHEBI:16164","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16164","A  benzenetriol carrying hydroxy groups at positions 1, 2 and 3.","C6H6O3","HMDB13674","http://www.hmdb.ca/metabolites/HMDB13674",null,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",null,"C01108","http://www.genome.jp/dbget-bin/www_bget?C01108",null,null,"PYROGALLOL",126.031694052,"pyrogallol","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",0,1,0,1057,"http://pubchem.ncbi.nlm.nih.gov/compound/1057","chebi///wikidata///metacyc///hmdb","pyrogallol///benzene-1,2,3-triol///1,2,3-trihydroxybenzene///pyrogallic acid///87-66-1///1,2,3-benzenetriol///Fouramine Brown AP///fourrine PG///fourrine 85///Pyro///Piral///C.I. Oxidation Base 32///fouramine base ap///Benzenetriol///C.I. 76515///1,2,3-Trihydroxybenzen///Benzene, 1,2,3-trihydroxy-///2,3-Dihydroxyphenol///CI Oxidation Base 32///NSC 5035///UNII-01Y4A2QXY0///CCRIS 1940///CHEMBL307145///HSDB 794///CHEBI:16164///1,2,3-Trihydroxybenzen [Czech]///WQGWDDDVZFFDIG-UHFFFAOYSA-N///1,2,3-TRIHYDROXY-BENZENE///EINECS 201-762-9///BRN 0907431///NCGC00091507-01///CI 76515///AI3-00709///DSSTox_CID_5983///DSSTox_RID_77980///DSSTox_GSID_25983///35296-77-6///1,2,3-Trihydroxybenzen (CZECH)///2,2',2\"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]///CAS-87-66-1///GMN///PYG///Pyrogallol polymer///Pyrogallol [NF]///Pyrogallol solution///1,3-Benzenetriol///PYROP///Pyrogallol [NF X]///1,3-Trihydroxybenzen///1,3-Trihydroxybenzene",null,136231,"CHEBI:16164","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16164","A  benzenetriol carrying hydroxy groups at positions 1, 2 and 3.","C6H6O3","HMDB13674","http://www.hmdb.ca/metabolites/HMDB13674",null,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",null,"C01108","http://www.genome.jp/dbget-bin/www_bget?C01108",null,null,"PYROGALLOL",126.031694052,"pyrogallol","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",0,1,0,1057,"http://pubchem.ncbi.nlm.nih.gov/compound/1057","chebi///wikidata///metacyc///hmdb","pyrogallol///benzene-1,2,3-triol///1,2,3-trihydroxybenzene///pyrogallic acid///87-66-1///1,2,3-benzenetriol///Fouramine Brown AP///fourrine PG///fourrine 85///Pyro///Piral///C.I. Oxidation Base 32///fouramine base ap///Benzenetriol///C.I. 76515///1,2,3-Trihydroxybenzen///Benzene, 1,2,3-trihydroxy-///2,3-Dihydroxyphenol///CI Oxidation Base 32///NSC 5035///UNII-01Y4A2QXY0///CCRIS 1940///CHEMBL307145///HSDB 794///CHEBI:16164///1,2,3-Trihydroxybenzen [Czech]///WQGWDDDVZFFDIG-UHFFFAOYSA-N///1,2,3-TRIHYDROXY-BENZENE///EINECS 201-762-9///BRN 0907431///NCGC00091507-01///CI 76515///AI3-00709///DSSTox_CID_5983///DSSTox_RID_77980///DSSTox_GSID_25983///35296-77-6///1,2,3-Trihydroxybenzen (CZECH)///2,2',2\"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]///CAS-87-66-1///GMN///PYG///Pyrogallol polymer///Pyrogallol [NF]///Pyrogallol solution///1,3-Benzenetriol///PYROP///Pyrogallol [NF X]///1,3-Trihydroxybenzen///1,3-Trihydroxybenzene",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
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(74.247146606445312, 1471.249755859375), (86.006584167480469, 5975.0107421875), (86.221244812011719, 1634.591796875), (87.548789978027344, 1677.28369140625), (91.054893493652344, 4261.34130859375), (93.034141540527344, 25496.482421875), (93.07037353515625, 2602.7392578125), (95.049659729003906, 2166.31640625), (97.128929138183594, 1682.708251953125), (97.514793395996094, 2967.57763671875), (98.036613464355469, 10213.8623046875), (101.28504180908203, 1642.731201171875), (106.05018615722656, 2091.490478515625), (107.08592987060547, 3415.7197265625), (109.07701873779297, 2144.326904296875), (110.62474060058594, 1738.5018310546875), (111.04434204101562, 13189.2177734375), (121.02873992919922, 136586.109375), (121.03963470458984, 18268.775390625), (122.03205871582031, 2075.16796875), (124.4400634765625, 1677.3121337890625), (129.15328979492188, 2040.6107177734375), (130.06513977050781, 1697.6392822265625), (131.04969787597656, 2661.77978515625), (148.03904724121094, 2116.507080078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GGNQRNBDZQJCCN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0219977420561,"GGNQRNBDZQJCCN-UHFFFAOYSA-N",34729,"CHEBI:16971","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16971","A benzenetriol carrying hydroxy groups at positions 1, 2 and 4.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",null,"C02814","http://www.genome.jp/dbget-bin/www_bget?C02814",null,null,"CPD-8130",126.031694052,"1,2,4-BENZENETRIOL","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",0,1,0,10787,"http://pubchem.ncbi.nlm.nih.gov/compound/10787","chebi///wikidata///metacyc","1,2,4-BENZENETRIOL///1,2,4-Trihydroxybenzene///Benzene-1,2,4-triol///Hydroxyhydroquinone///533-73-3///Hydroxyquinol///Oxyhydroquinone///2,5-Dihydroxyphenol///4-Hydroxycatechol///1,3,4-Benzenetriol///Hydroquinone, hydroxy-///1,3,4-Trihydroxybenzene///Oxyhydrochinon///Oxyhydrochinon [German]///NSC 2818///CCRIS 2987///CHEBI:16971///GGNQRNBDZQJCCN-UHFFFAOYSA-N///EINECS 208-575-1///BRN 2042863///AI3-19361///1,4-Benzenetriol///Benzene-1,4-triol///1,4-Trihydroxybenzene///monohydroxy hydroquinone///AC1L1VXZ///WLN: QR BQ DQ///bmse000831///1,2,4-trihydroxy benzene///AC1Q78MW///ACMC-1B10C///SCHEMBL33527///2-Hydroxy-1,4-hydroquinone///2-Hydroxy-p-benzohydroquinone///KSC270C4D///UNII-173O8B04RD///173401_ALDRICH///CHEMBL3092389///CTK1H0141///NSC2818///173O8B04RD///ZINC388437///NSC-2818///ANW-31724///c0264///CT-052///ZINC00388437///AKOS015889832///AS00200///TRA0047808///AC-12373///AK164434///AN-45655///CJ-03250///KB-09993///LS-32260///OR000528///P155///SC-17701///SY004215///ZB011514///AB1008679///DB-018727///TR-018878///FT-0606254///ST51051808///8-AMINO-1-NAPHTHOL-3,6-SULPHONIC ACID///C02814///K-9683///4-06-00-07338 (Beilstein Handbook Reference)///Q-200056///2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-5-HYDROXY///InChI=1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9///HQN",null,34729,"CHEBI:16971","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16971","A benzenetriol carrying hydroxy groups at positions 1, 2 and 4.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",null,"C02814","http://www.genome.jp/dbget-bin/www_bget?C02814",null,null,"CPD-8130",126.031694052,"1,2,4-BENZENETRIOL","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",0,1,0,10787,"http://pubchem.ncbi.nlm.nih.gov/compound/10787","chebi///wikidata///metacyc","1,2,4-BENZENETRIOL///1,2,4-Trihydroxybenzene///Benzene-1,2,4-triol///Hydroxyhydroquinone///533-73-3///Hydroxyquinol///Oxyhydroquinone///2,5-Dihydroxyphenol///4-Hydroxycatechol///1,3,4-Benzenetriol///Hydroquinone, hydroxy-///1,3,4-Trihydroxybenzene///Oxyhydrochinon///Oxyhydrochinon [German]///NSC 2818///CCRIS 2987///CHEBI:16971///GGNQRNBDZQJCCN-UHFFFAOYSA-N///EINECS 208-575-1///BRN 2042863///AI3-19361///1,4-Benzenetriol///Benzene-1,4-triol///1,4-Trihydroxybenzene///monohydroxy hydroquinone///AC1L1VXZ///WLN: QR BQ DQ///bmse000831///1,2,4-trihydroxy benzene///AC1Q78MW///ACMC-1B10C///SCHEMBL33527///2-Hydroxy-1,4-hydroquinone///2-Hydroxy-p-benzohydroquinone///KSC270C4D///UNII-173O8B04RD///173401_ALDRICH///CHEMBL3092389///CTK1H0141///NSC2818///173O8B04RD///ZINC388437///NSC-2818///ANW-31724///c0264///CT-052///ZINC00388437///AKOS015889832///AS00200///TRA0047808///AC-12373///AK164434///AN-45655///CJ-03250///KB-09993///LS-32260///OR000528///P155///SC-17701///SY004215///ZB011514///AB1008679///DB-018727///TR-018878///FT-0606254///ST51051808///8-AMINO-1-NAPHTHOL-3,6-SULPHONIC ACID///C02814///K-9683///4-06-00-07338 (Beilstein Handbook Reference)///Q-200056///2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-5-HYDROXY///InChI=1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9///HQN",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7013245,2697025.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.175273895263672, 1442.2674560546875), (53.003082275390625, 1956.56298828125), (53.039722442626953, 1651.1561279296875), (54.164470672607422, 1413.705810546875), (55.018611907958984, 9642.2568359375), (56.965568542480469, 1492.3045654296875), (62.015468597412109, 1448.8079833984375), (65.03607177734375, 2785.337646484375), (65.039451599121094, 84279.2734375), (66.568084716796875, 1572.281005859375), (70.434677124023438, 1580.208740234375), (74.247146606445312, 1471.249755859375), (86.006584167480469, 5975.0107421875), (86.221244812011719, 1634.591796875), (87.548789978027344, 1677.28369140625), (91.054893493652344, 4261.34130859375), (93.034141540527344, 25496.482421875), (93.07037353515625, 2602.7392578125), (95.049659729003906, 2166.31640625), (97.128929138183594, 1682.708251953125), (97.514793395996094, 2967.57763671875), (98.036613464355469, 10213.8623046875), (101.28504180908203, 1642.731201171875), (106.05018615722656, 2091.490478515625), (107.08592987060547, 3415.7197265625), (109.07701873779297, 2144.326904296875), (110.62474060058594, 1738.5018310546875), (111.04434204101562, 13189.2177734375), (121.02873992919922, 136586.109375), (121.03963470458984, 18268.775390625), (122.03205871582031, 2075.16796875), (124.4400634765625, 1677.3121337890625), (129.15328979492188, 2040.6107177734375), (130.06513977050781, 1697.6392822265625), (131.04969787597656, 2661.77978515625), (148.03904724121094, 2116.507080078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NPMQEIOINVDLMV-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0120145508515,"NPMQEIOINVDLMV-UHFFFAOYSA-N",82727,"CHEBI:76245","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76245","A member of the class of furans that is 5-methyl-2-methylenefuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",{"$nulls":5},"CPD-10205",126.031694052,"4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",0,1,0,17755065,"http://pubchem.ncbi.nlm.nih.gov/compound/17755065","chebi///metacyc","4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one///4-hydroxy-5-methyl-2-methylene-3(2H)-furanone///SCHEMBL15154876///CHEBI:76245///4-hydroxy-5-methyl-2-methylene-3-furanone///C20718",null,82727,"CHEBI:76245","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76245","A member of the class of furans that is 5-methyl-2-methylenefuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",{"$nulls":5},"CPD-10205",126.031694052,"4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",0,1,0,17755065,"http://pubchem.ncbi.nlm.nih.gov/compound/17755065","chebi///metacyc","4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one///4-hydroxy-5-methyl-2-methylene-3(2H)-furanone///SCHEMBL15154876///CHEBI:76245///4-hydroxy-5-methyl-2-methylene-3-furanone///C20718",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7013245,2697025.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.175273895263672, 1442.2674560546875), (53.003082275390625, 1956.56298828125), (53.039722442626953, 1651.1561279296875), (54.164470672607422, 1413.705810546875), (55.018611907958984, 9642.2568359375), (56.965568542480469, 1492.3045654296875), (62.015468597412109, 1448.8079833984375), (65.03607177734375, 2785.337646484375), (65.039451599121094, 84279.2734375), (66.568084716796875, 1572.281005859375), (70.434677124023438, 1580.208740234375), (74.247146606445312, 1471.249755859375), (86.006584167480469, 5975.0107421875), (86.221244812011719, 1634.591796875), (87.548789978027344, 1677.28369140625), (91.054893493652344, 4261.34130859375), (93.034141540527344, 25496.482421875), (93.07037353515625, 2602.7392578125), (95.049659729003906, 2166.31640625), (97.128929138183594, 1682.708251953125), (97.514793395996094, 2967.57763671875), (98.036613464355469, 10213.8623046875), (101.28504180908203, 1642.731201171875), (106.05018615722656, 2091.490478515625), (107.08592987060547, 3415.7197265625), (109.07701873779297, 2144.326904296875), (110.62474060058594, 1738.5018310546875), (111.04434204101562, 13189.2177734375), (121.02873992919922, 136586.109375), (121.03963470458984, 18268.775390625), (122.03205871582031, 2075.16796875), (124.4400634765625, 1677.3121337890625), (129.15328979492188, 2040.6107177734375), (130.06513977050781, 1697.6392822265625), (131.04969787597656, 2661.77978515625), (148.03904724121094, 2116.507080078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NOEGNKMFWQHSLB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0155281655476,"NOEGNKMFWQHSLB-UHFFFAOYSA-N",82518,"CHEBI:412516","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:412516","A member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo.","C6H6O3","HMDB34355","http://www.hmdb.ca/metabolites/HMDB34355",null,"InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",null,"C11101","http://www.genome.jp/dbget-bin/www_bget?C11101",null,null,"CPD-11572",126.031694052,"5-HYDROXYMETHYLFURFURAL","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",0,1,0,237332,"http://pubchem.ncbi.nlm.nih.gov/compound/237332","chebi///metacyc///hmdb","5-HYDROXYMETHYLFURFURAL///67-47-0///5-Hydroxymethyl-2-furaldehyde///5-(Hydroxymethyl)furfural///5-(hydroxymethyl)furan-2-carbaldehyde///5-(Hydroxymethyl)-2-furaldehyde///Hydroxymethylfurfural///5-(Hydroxymethyl)-2-furfural///5-Oxymethylfurfurole///5-Hydroxymethylfuraldehyde///Hydroxymethylfurfurole///5-Hydroxymethylfuran-2-aldehyde///Hydroxymethylfurfuraldehyde///Hydroxymethylfurfuralaldehyde///2-Hydroxymethyl-5-furfural///5-Hydroxymethylfurfuraldehyde///5-(Hydroxymethyl)-2-furancarbonal///5-(Hydroxymethyl)-2-furfuraldehyde///5-Hydroxymethyl-2-formylfuran///2-Furaldehyde, 5-(hydroxymethyl)-///2-Furancarboxaldehyde, 5-(hydroxymethyl)-///5-Hydroxymethyl-2-furancarboxaldehyde///HMF///5-(Hydroxymethyl)-2-furancarboxaldehyde///5-Hydroxymethyl-2-furfural///5-(Hyddroxymethyl)furfurole///5-HMF///5-HYDROXYMETHYL-FURFURAL///CHEBI:412516///5-(Hydroxymethyl)furan-2-aldehyde///5-Hydroxymethyl-2-furancarbaldehyde///NSC 40738///5-(Hydroxymethyl)furfurole///C6H6O3///CCRIS 3160///NOEGNKMFWQHSLB-UHFFFAOYSA-N///EINECS 200-654-9///MFCD00003234///5-(Hydroxymethyl)furan-2-carboxaldehyde///BRN 0110889///ST056380///DSSTox_CID_10428///DSSTox_RID_78848///DSSTox_GSID_30428///5-hydroxymethyl furfural///5-(HYDROXYMETHYL)FURFURAL,98%///CAS-67-47-0///5-formylfurfuryl alcohol///AC1L5YKE///5-hydroxy methyl furfural",null,82518,"CHEBI:412516","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:412516","A member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo.","C6H6O3","HMDB34355","http://www.hmdb.ca/metabolites/HMDB34355",null,"InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",null,"C11101","http://www.genome.jp/dbget-bin/www_bget?C11101",null,null,"CPD-11572",126.031694052,"5-HYDROXYMETHYLFURFURAL","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",0,1,0,237332,"http://pubchem.ncbi.nlm.nih.gov/compound/237332","chebi///metacyc///hmdb","5-HYDROXYMETHYLFURFURAL///67-47-0///5-Hydroxymethyl-2-furaldehyde///5-(Hydroxymethyl)furfural///5-(hydroxymethyl)furan-2-carbaldehyde///5-(Hydroxymethyl)-2-furaldehyde///Hydroxymethylfurfural///5-(Hydroxymethyl)-2-furfural///5-Oxymethylfurfurole///5-Hydroxymethylfuraldehyde///Hydroxymethylfurfurole///5-Hydroxymethylfuran-2-aldehyde///Hydroxymethylfurfuraldehyde///Hydroxymethylfurfuralaldehyde///2-Hydroxymethyl-5-furfural///5-Hydroxymethylfurfuraldehyde///5-(Hydroxymethyl)-2-furancarbonal///5-(Hydroxymethyl)-2-furfuraldehyde///5-Hydroxymethyl-2-formylfuran///2-Furaldehyde, 5-(hydroxymethyl)-///2-Furancarboxaldehyde, 5-(hydroxymethyl)-///5-Hydroxymethyl-2-furancarboxaldehyde///HMF///5-(Hydroxymethyl)-2-furancarboxaldehyde///5-Hydroxymethyl-2-furfural///5-(Hyddroxymethyl)furfurole///5-HMF///5-HYDROXYMETHYL-FURFURAL///CHEBI:412516///5-(Hydroxymethyl)furan-2-aldehyde///5-Hydroxymethyl-2-furancarbaldehyde///NSC 40738///5-(Hydroxymethyl)furfurole///C6H6O3///CCRIS 3160///NOEGNKMFWQHSLB-UHFFFAOYSA-N///EINECS 200-654-9///MFCD00003234///5-(Hydroxymethyl)furan-2-carboxaldehyde///BRN 0110889///ST056380///DSSTox_CID_10428///DSSTox_RID_78848///DSSTox_GSID_30428///5-hydroxymethyl furfural///5-(HYDROXYMETHYL)FURFURAL,98%///CAS-67-47-0///5-formylfurfuryl alcohol///AC1L5YKE///5-hydroxy methyl furfural",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7013245,2697025.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.175273895263672, 1442.2674560546875), (53.003082275390625, 1956.56298828125), (53.039722442626953, 1651.1561279296875), (54.164470672607422, 1413.705810546875), (55.018611907958984, 9642.2568359375), (56.965568542480469, 1492.3045654296875), (62.015468597412109, 1448.8079833984375), (65.03607177734375, 2785.337646484375), (65.039451599121094, 84279.2734375), (66.568084716796875, 1572.281005859375), (70.434677124023438, 1580.208740234375), (74.247146606445312, 1471.249755859375), (86.006584167480469, 5975.0107421875), (86.221244812011719, 1634.591796875), (87.548789978027344, 1677.28369140625), (91.054893493652344, 4261.34130859375), (93.034141540527344, 25496.482421875), (93.07037353515625, 2602.7392578125), (95.049659729003906, 2166.31640625), (97.128929138183594, 1682.708251953125), (97.514793395996094, 2967.57763671875), (98.036613464355469, 10213.8623046875), (101.28504180908203, 1642.731201171875), (106.05018615722656, 2091.490478515625), (107.08592987060547, 3415.7197265625), (109.07701873779297, 2144.326904296875), (110.62474060058594, 1738.5018310546875), (111.04434204101562, 13189.2177734375), (121.02873992919922, 136586.109375), (121.03963470458984, 18268.775390625), (122.03205871582031, 2075.16796875), (124.4400634765625, 1677.3121337890625), (129.15328979492188, 2040.6107177734375), (130.06513977050781, 1697.6392822265625), (131.04969787597656, 2661.77978515625), (148.03904724121094, 2116.507080078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HDJLSECJEQSPKW-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00508255520075,"HDJLSECJEQSPKW-UHFFFAOYSA-N",40361,{"$nulls":3},"C6H6O3","HMDB29750","http://www.hmdb.ca/metabolites/HMDB29750",null,"InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Methyl 2-furoate","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",0,1,0,11902,"http://pubchem.ncbi.nlm.nih.gov/compound/11902","hmdb","Methyl 2-furoate///Methyl furan-2-carboxylate///611-13-2///Methyl pyromucate///Methyl 2-furancarboxylate///METHYL FUROATE///2-Furancarboxylic acid, methyl ester///2-(Methoxycarbonyl)furan///Pyromucic acid methyl ester///2-FUROIC ACID, METHYL ESTER///Methyl 2-furylcarboxylate///NSC 35551///Furoic acid, methyl ester///UNII-O9A8D29YDE///2-Furoic acid methyl ester///FEMA No. 2703///CCRIS 2158///Furancarboxylic acid, methyl ester///HDJLSECJEQSPKW-UHFFFAOYSA-N///EINECS 210-254-6///furan-2-carboxylic acid methyl ester///SBB059585///BRN 0111110///AI3-23585///1334-76-5///PubChem7090///Methyl .alpha.-furoate///Furoic acid methyl ester///ACMC-1BVH2///WLN: T5OJ BVO1///AC1L1YE9///O9A8D29YDE///KSC493E6P///SCHEMBL363937///W270318_ALDRICH///furan-2-carboxylic acid methyl///129852_ALDRICH///48050_FLUKA///CTK3J3267///ZINC388192///NSC35551///2-Furancarboxylic Acid Methyl Ester///2-furan carboxylic acid methyl ester///ANW-75614///MFCD00003236///NSC-35551///STK397389///ZINC00388192///AKOS000120062///CS11606///LS-2926///MCULE-5445948487///RL04304///RP19666///TRA0032626///TRA0065124///VZ32543///AJ-20482///AK-73007///AN-21620///BC218745///BR-73007///HE000442///KB-86363///M650///ZB011347///Furan-.alpha.-carboxylic acid methyl ester///DB-003714///KB-114546///ST2413494///TR-021059///AM20100488///F0075///FT-0612467///ST50715784///M-6041///5-18-06-00103 (Beilstein Handbook Reference)///I14-1083///Q-100703///T6992931///I14-13671///I14-21911///I14-23319///UNII-WS10TS94NA component HDJLSECJEQSPKW-UHFFFAOYSA-N",null,40361,{"$nulls":3},"C6H6O3","HMDB29750","http://www.hmdb.ca/metabolites/HMDB29750",null,"InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Methyl 2-furoate","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",0,1,0,11902,"http://pubchem.ncbi.nlm.nih.gov/compound/11902","hmdb","Methyl 2-furoate///Methyl furan-2-carboxylate///611-13-2///Methyl pyromucate///Methyl 2-furancarboxylate///METHYL FUROATE///2-Furancarboxylic acid, methyl ester///2-(Methoxycarbonyl)furan///Pyromucic acid methyl ester///2-FUROIC ACID, METHYL ESTER///Methyl 2-furylcarboxylate///NSC 35551///Furoic acid, methyl ester///UNII-O9A8D29YDE///2-Furoic acid methyl ester///FEMA No. 2703///CCRIS 2158///Furancarboxylic acid, methyl ester///HDJLSECJEQSPKW-UHFFFAOYSA-N///EINECS 210-254-6///furan-2-carboxylic acid methyl ester///SBB059585///BRN 0111110///AI3-23585///1334-76-5///PubChem7090///Methyl .alpha.-furoate///Furoic acid methyl ester///ACMC-1BVH2///WLN: T5OJ BVO1///AC1L1YE9///O9A8D29YDE///KSC493E6P///SCHEMBL363937///W270318_ALDRICH///furan-2-carboxylic acid methyl///129852_ALDRICH///48050_FLUKA///CTK3J3267///ZINC388192///NSC35551///2-Furancarboxylic Acid Methyl Ester///2-furan carboxylic acid methyl ester///ANW-75614///MFCD00003236///NSC-35551///STK397389///ZINC00388192///AKOS000120062///CS11606///LS-2926///MCULE-5445948487///RL04304///RP19666///TRA0032626///TRA0065124///VZ32543///AJ-20482///AK-73007///AN-21620///BC218745///BR-73007///HE000442///KB-86363///M650///ZB011347///Furan-.alpha.-carboxylic acid methyl ester///DB-003714///KB-114546///ST2413494///TR-021059///AM20100488///F0075///FT-0612467///ST50715784///M-6041///5-18-06-00103 (Beilstein Handbook Reference)///I14-1083///Q-100703///T6992931///I14-13671///I14-21911///I14-23319///UNII-WS10TS94NA component HDJLSECJEQSPKW-UHFFFAOYSA-N",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7013245,2697025.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.175273895263672, 1442.2674560546875), (53.003082275390625, 1956.56298828125), (53.039722442626953, 1651.1561279296875), (54.164470672607422, 1413.705810546875), (55.018611907958984, 9642.2568359375), (56.965568542480469, 1492.3045654296875), (62.015468597412109, 1448.8079833984375), (65.03607177734375, 2785.337646484375), (65.039451599121094, 84279.2734375), (66.568084716796875, 1572.281005859375), (70.434677124023438, 1580.208740234375), (74.247146606445312, 1471.249755859375), (86.006584167480469, 5975.0107421875), (86.221244812011719, 1634.591796875), (87.548789978027344, 1677.28369140625), (91.054893493652344, 4261.34130859375), (93.034141540527344, 25496.482421875), (93.07037353515625, 2602.7392578125), (95.049659729003906, 2166.31640625), (97.128929138183594, 1682.708251953125), (97.514793395996094, 2967.57763671875), (98.036613464355469, 10213.8623046875), (101.28504180908203, 1642.731201171875), (106.05018615722656, 2091.490478515625), (107.08592987060547, 3415.7197265625), (109.07701873779297, 2144.326904296875), (110.62474060058594, 1738.5018310546875), (111.04434204101562, 13189.2177734375), (121.02873992919922, 136586.109375), (121.03963470458984, 18268.775390625), (122.03205871582031, 2075.16796875), (124.4400634765625, 1677.3121337890625), (129.15328979492188, 2040.6107177734375), (130.06513977050781, 1697.6392822265625), (131.04969787597656, 2661.77978515625), (148.03904724121094, 2116.507080078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IZYQYTLECIJWMX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0202552906015,"IZYQYTLECIJWMX-UHFFFAOYSA-N",52808,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",{"$nulls":5},"CPD-9735",126.031694052,"2-oxohexa-4,5-cyclopropyl-5-enoate","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",0,1,0,25200910,"http://pubchem.ncbi.nlm.nih.gov/compound/25200910","metacyc","2-oxohexa-4,5-cyclopropyl-5-enoate///2-keto-4,5-cyclopropylhex-5-enoate///2-(2-methylidenecyclopropyl)-2-oxoacetate",null,52808,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",{"$nulls":5},"CPD-9735",126.031694052,"2-oxohexa-4,5-cyclopropyl-5-enoate","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",0,1,0,25200910,"http://pubchem.ncbi.nlm.nih.gov/compound/25200910","metacyc","2-oxohexa-4,5-cyclopropyl-5-enoate///2-keto-4,5-cyclopropylhex-5-enoate///2-(2-methylidenecyclopropyl)-2-oxoacetate",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7013245,2697025.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.175273895263672, 1442.2674560546875), (53.003082275390625, 1956.56298828125), (53.039722442626953, 1651.1561279296875), (54.164470672607422, 1413.705810546875), (55.018611907958984, 9642.2568359375), (56.965568542480469, 1492.3045654296875), (62.015468597412109, 1448.8079833984375), (65.03607177734375, 2785.337646484375), (65.039451599121094, 84279.2734375), (66.568084716796875, 1572.281005859375), (70.434677124023438, 1580.208740234375), (74.247146606445312, 1471.249755859375), (86.006584167480469, 5975.0107421875), (86.221244812011719, 1634.591796875), (87.548789978027344, 1677.28369140625), (91.054893493652344, 4261.34130859375), (93.034141540527344, 25496.482421875), (93.07037353515625, 2602.7392578125), (95.049659729003906, 2166.31640625), (97.128929138183594, 1682.708251953125), (97.514793395996094, 2967.57763671875), (98.036613464355469, 10213.8623046875), (101.28504180908203, 1642.731201171875), (106.05018615722656, 2091.490478515625), (107.08592987060547, 3415.7197265625), (109.07701873779297, 2144.326904296875), (110.62474060058594, 1738.5018310546875), (111.04434204101562, 13189.2177734375), (121.02873992919922, 136586.109375), (121.03963470458984, 18268.775390625), (122.03205871582031, 2075.16796875), (124.4400634765625, 1677.3121337890625), (129.15328979492188, 2040.6107177734375), (130.06513977050781, 1697.6392822265625), (131.04969787597656, 2661.77978515625), (148.03904724121094, 2116.507080078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QCDYQQDYXPDABM-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0221549247531,"QCDYQQDYXPDABM-UHFFFAOYSA-N",98786,"CHEBI:16204","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16204","A benzenetriol with hydroxy groups at position 1, 3 and 5.","C6H6O3","HMDB13675","http://www.hmdb.ca/metabolites/HMDB13675",null,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",null,"c02183","http://www.genome.jp/dbget-bin/www_bget?c02183",null,null,"CPD-16",126.031694052,"phloroglucinol","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",0,1,0,359,"http://pubchem.ncbi.nlm.nih.gov/compound/359","chebi///wikidata///metacyc///hmdb","phloroglucinol///1,3,5-trihydroxybenzene///Benzene-1,3,5-triol///108-73-6///1,3,5-benzenetriol///Phloroglucine///Phloroglucin///Spasfon-Lyoc///Benzene-s-triol///s-Trihydroxybenzene///5-Hydroxyresorcinol///Benzene, trihydroxy///sym-Trihydroxybenzene///3,5-Dihydroxyphenol///5-Oxyresorcinol///Dilospan S///Floroglucin///Floroglucinol///1,3,5-THB///5-Oxyresorcinolphloroglucin///1,3,5-Trihydroxycyclohexatriene///5-Benzenetriol///1,3,5-Triol///Benzene, 1,3,5-trihydroxy-///Floroglucin [Czech]///Phloroglucinol (JAN)///Floroglucinol [Czech]///Phloroglucinol anhydrous///UNII-DHD7FFG6YS///NSC 1572///Phloroglucinol, anhydrous///CCRIS 4147///CHEMBL473159///CHEBI:16204///QCDYQQDYXPDABM-UHFFFAOYSA-N///EINECS 203-611-2///BRN 1341907///AI3-08848///626-71-1///NCGC00166270-01///1,5-Benzenetriol///Dilospan S (TN)///PubChem2603///Phloroglucinol [BAN]///1,3,5-benzenetrioe///1,5-Trihydroxybenzene///1,5-Triol///DHD7FFG6YS///AC1Q1GOU///1,2,5-trihydroxybenzene",null,98786,"CHEBI:16204","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16204","A benzenetriol with hydroxy groups at position 1, 3 and 5.","C6H6O3","HMDB13675","http://www.hmdb.ca/metabolites/HMDB13675",null,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",null,"c02183","http://www.genome.jp/dbget-bin/www_bget?c02183",null,null,"CPD-16",126.031694052,"phloroglucinol","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",0,1,0,359,"http://pubchem.ncbi.nlm.nih.gov/compound/359","chebi///wikidata///metacyc///hmdb","phloroglucinol///1,3,5-trihydroxybenzene///Benzene-1,3,5-triol///108-73-6///1,3,5-benzenetriol///Phloroglucine///Phloroglucin///Spasfon-Lyoc///Benzene-s-triol///s-Trihydroxybenzene///5-Hydroxyresorcinol///Benzene, trihydroxy///sym-Trihydroxybenzene///3,5-Dihydroxyphenol///5-Oxyresorcinol///Dilospan S///Floroglucin///Floroglucinol///1,3,5-THB///5-Oxyresorcinolphloroglucin///1,3,5-Trihydroxycyclohexatriene///5-Benzenetriol///1,3,5-Triol///Benzene, 1,3,5-trihydroxy-///Floroglucin [Czech]///Phloroglucinol (JAN)///Floroglucinol [Czech]///Phloroglucinol anhydrous///UNII-DHD7FFG6YS///NSC 1572///Phloroglucinol, anhydrous///CCRIS 4147///CHEMBL473159///CHEBI:16204///QCDYQQDYXPDABM-UHFFFAOYSA-N///EINECS 203-611-2///BRN 1341907///AI3-08848///626-71-1///NCGC00166270-01///1,5-Benzenetriol///Dilospan S (TN)///PubChem2603///Phloroglucinol [BAN]///1,3,5-benzenetrioe///1,5-Trihydroxybenzene///1,5-Triol///DHD7FFG6YS///AC1Q1GOU///1,2,5-trihydroxybenzene",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7013245,2697025.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.175273895263672, 1442.2674560546875), (53.003082275390625, 1956.56298828125), (53.039722442626953, 1651.1561279296875), (54.164470672607422, 1413.705810546875), (55.018611907958984, 9642.2568359375), (56.965568542480469, 1492.3045654296875), (62.015468597412109, 1448.8079833984375), (65.03607177734375, 2785.337646484375), (65.039451599121094, 84279.2734375), (66.568084716796875, 1572.281005859375), (70.434677124023438, 1580.208740234375), (74.247146606445312, 1471.249755859375), (86.006584167480469, 5975.0107421875), (86.221244812011719, 1634.591796875), (87.548789978027344, 1677.28369140625), (91.054893493652344, 4261.34130859375), (93.034141540527344, 25496.482421875), (93.07037353515625, 2602.7392578125), (95.049659729003906, 2166.31640625), (97.128929138183594, 1682.708251953125), (97.514793395996094, 2967.57763671875), (98.036613464355469, 10213.8623046875), (101.28504180908203, 1642.731201171875), (106.05018615722656, 2091.490478515625), (107.08592987060547, 3415.7197265625), (109.07701873779297, 2144.326904296875), (110.62474060058594, 1738.5018310546875), (111.04434204101562, 13189.2177734375), (121.02873992919922, 136586.109375), (121.03963470458984, 18268.775390625), (122.03205871582031, 2075.16796875), (124.4400634765625, 1677.3121337890625), (129.15328979492188, 2040.6107177734375), (130.06513977050781, 1697.6392822265625), (131.04969787597656, 2661.77978515625), (148.03904724121094, 2116.507080078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OVOCLWJUABOAPL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.011350833926699999,"OVOCLWJUABOAPL-UHFFFAOYSA-N",90585,"CHEBI:89918","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89918",null,"C6H6O3","HMDB59735","http://www.hmdb.ca/metabolites/HMDB59735",null,"InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"5-methyl-2-furoic acid","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",0,1,0,74710,"http://pubchem.ncbi.nlm.nih.gov/compound/74710","chebi///hmdb","5-methyl-2-furoic acid///5-methylfuran-2-carboxylic acid///1917-15-3///5-Methyl-furan-2-carboxylic acid///5-Methyl-2-furancarboxylic acid///5-Methylfuran-2-carboxylicacid///2-Furancarboxylic acid, 5-methyl-///MFCD00092359///ST082328///DSSTox_CID_1627///DSSTox_RID_76243///DSSTox_GSID_21627///CAS-1917-15-3///5-Methylpyromucic acid///Enamine_005593///AC1L2MHP///AC1Q2QTC///AC1Q2MO1///SCHEMBL143244///UNII-3J3M51P3V4///CHEMBL3183624///CHEBI:89918///CTK4E0771///ZINC62699///5-methyl-2-furanecarboxylic acid///2-Furancarboxylic acid,5-methyl-///5-Methyl furan-2-carboxylic acid///OVOCLWJUABOAPL-UHFFFAOYSA-N///3J3M51P3V4///HMS1409O05///ACN-S001660///ACT08259///NSC35552///Tox21_202200///Tox21_302827///ANW-49980///AR-1G8869///CM-992///GEO-01824///NSC-35552///RW3784///SBB005609///STK397467///AKOS000295878///CS19440///MCULE-6590848957///QC-3303///RS-0369///TRA0067380///VZ30481",null,90585,"CHEBI:89918","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89918",null,"C6H6O3","HMDB59735","http://www.hmdb.ca/metabolites/HMDB59735",null,"InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"5-methyl-2-furoic acid","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",0,1,0,74710,"http://pubchem.ncbi.nlm.nih.gov/compound/74710","chebi///hmdb","5-methyl-2-furoic acid///5-methylfuran-2-carboxylic acid///1917-15-3///5-Methyl-furan-2-carboxylic acid///5-Methyl-2-furancarboxylic acid///5-Methylfuran-2-carboxylicacid///2-Furancarboxylic acid, 5-methyl-///MFCD00092359///ST082328///DSSTox_CID_1627///DSSTox_RID_76243///DSSTox_GSID_21627///CAS-1917-15-3///5-Methylpyromucic acid///Enamine_005593///AC1L2MHP///AC1Q2QTC///AC1Q2MO1///SCHEMBL143244///UNII-3J3M51P3V4///CHEMBL3183624///CHEBI:89918///CTK4E0771///ZINC62699///5-methyl-2-furanecarboxylic acid///2-Furancarboxylic acid,5-methyl-///5-Methyl furan-2-carboxylic acid///OVOCLWJUABOAPL-UHFFFAOYSA-N///3J3M51P3V4///HMS1409O05///ACN-S001660///ACT08259///NSC35552///Tox21_202200///Tox21_302827///ANW-49980///AR-1G8869///CM-992///GEO-01824///NSC-35552///RW3784///SBB005609///STK397467///AKOS000295878///CS19440///MCULE-6590848957///QC-3303///RS-0369///TRA0067380///VZ30481",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
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[149,6.7013245,2697025.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.175273895263672, 1442.2674560546875), (53.003082275390625, 1956.56298828125), (53.039722442626953, 1651.1561279296875), (54.164470672607422, 1413.705810546875), (55.018611907958984, 9642.2568359375), (56.965568542480469, 1492.3045654296875), (62.015468597412109, 1448.8079833984375), (65.03607177734375, 2785.337646484375), (65.039451599121094, 84279.2734375), (66.568084716796875, 1572.281005859375), (70.434677124023438, 1580.208740234375), (74.247146606445312, 1471.249755859375), (86.006584167480469, 5975.0107421875), (86.221244812011719, 1634.591796875), (87.548789978027344, 1677.28369140625), (91.054893493652344, 4261.34130859375), (93.034141540527344, 25496.482421875), (93.07037353515625, 2602.7392578125), (95.049659729003906, 2166.31640625), (97.128929138183594, 1682.708251953125), (97.514793395996094, 2967.57763671875), (98.036613464355469, 10213.8623046875), (101.28504180908203, 1642.731201171875), (106.05018615722656, 2091.490478515625), (107.08592987060547, 3415.7197265625), (109.07701873779297, 2144.326904296875), (110.62474060058594, 1738.5018310546875), (111.04434204101562, 13189.2177734375), (121.02873992919922, 136586.109375), (121.03963470458984, 18268.775390625), (122.03205871582031, 2075.16796875), (124.4400634765625, 1677.3121337890625), (129.15328979492188, 2040.6107177734375), (130.06513977050781, 1697.6392822265625), (131.04969787597656, 2661.77978515625), (148.03904724121094, 2116.507080078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HPIGCVXMBGOWTF-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0117985212841,"HPIGCVXMBGOWTF-UHFFFAOYSA-N",43513,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"ISOMALTOL","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",0,1,0,18898,"http://pubchem.ncbi.nlm.nih.gov/compound/18898","wikidata","ISOMALTOL///3420-59-5///1-(3-Hydroxy-2-furyl)ethanone///1-(3-hydroxyfuran-2-yl)ethanone///Ethanone, 1-(3-hydroxy-2-furanyl)-///UNII-76NST80C38///iso-maltol///AC1L2D1F///SCHEMBL27812///AC1Q5G47///CTK1C3985///CTK9A5716///3-hydroxyfuran-2-yl methyl ketone///76NST80C38///Ketone, 3-hydroxy-2-furyl methyl///1-(3-Hydroxy-2-furyl)ethanone #///1-(3-hydroxyfuran-2-yl)ethan-1-one///AKOS025296178///ZINC100217569///ZINC100878831///AK321676///HE029041///HE336639///3(2H)-Furanone, 2-(1-hydroxyethylidene)-///3B1-004539///88511-92-6",null,43513,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"ISOMALTOL","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",0,1,0,18898,"http://pubchem.ncbi.nlm.nih.gov/compound/18898","wikidata","ISOMALTOL///3420-59-5///1-(3-Hydroxy-2-furyl)ethanone///1-(3-hydroxyfuran-2-yl)ethanone///Ethanone, 1-(3-hydroxy-2-furanyl)-///UNII-76NST80C38///iso-maltol///AC1L2D1F///SCHEMBL27812///AC1Q5G47///CTK1C3985///CTK9A5716///3-hydroxyfuran-2-yl methyl ketone///76NST80C38///Ketone, 3-hydroxy-2-furyl methyl///1-(3-Hydroxy-2-furyl)ethanone #///1-(3-hydroxyfuran-2-yl)ethan-1-one///AKOS025296178///ZINC100217569///ZINC100878831///AK321676///HE029041///HE336639///3(2H)-Furanone, 2-(1-hydroxyethylidene)-///3B1-004539///88511-92-6",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7013245,2697025.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.175273895263672, 1442.2674560546875), (53.003082275390625, 1956.56298828125), (53.039722442626953, 1651.1561279296875), (54.164470672607422, 1413.705810546875), (55.018611907958984, 9642.2568359375), (56.965568542480469, 1492.3045654296875), (62.015468597412109, 1448.8079833984375), (65.03607177734375, 2785.337646484375), (65.039451599121094, 84279.2734375), (66.568084716796875, 1572.281005859375), (70.434677124023438, 1580.208740234375), (74.247146606445312, 1471.249755859375), (86.006584167480469, 5975.0107421875), (86.221244812011719, 1634.591796875), (87.548789978027344, 1677.28369140625), (91.054893493652344, 4261.34130859375), (93.034141540527344, 25496.482421875), (93.07037353515625, 2602.7392578125), (95.049659729003906, 2166.31640625), (97.128929138183594, 1682.708251953125), (97.514793395996094, 2967.57763671875), (98.036613464355469, 10213.8623046875), (101.28504180908203, 1642.731201171875), (106.05018615722656, 2091.490478515625), (107.08592987060547, 3415.7197265625), (109.07701873779297, 2144.326904296875), (110.62474060058594, 1738.5018310546875), (111.04434204101562, 13189.2177734375), (121.02873992919922, 136586.109375), (121.03963470458984, 18268.775390625), (122.03205871582031, 2075.16796875), (124.4400634765625, 1677.3121337890625), (129.15328979492188, 2040.6107177734375), (130.06513977050781, 1697.6392822265625), (131.04969787597656, 2661.77978515625), (148.03904724121094, 2116.507080078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SHVCSCWHWMSGTE-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.82658210993e-05,"d":"8.83E-05"},"SHVCSCWHWMSGTE-UHFFFAOYSA-N",113326,"CHEBI:74733","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74733","A pyrimidone that is uracil with a methyl group at position 6.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"6-METHYLURACIL","InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N",0,1,0,12283,"http://pubchem.ncbi.nlm.nih.gov/compound/12283","chebi","6-METHYLURACIL///626-48-2///2,4-Dihydroxy-6-methylpyrimidine///6-methylpyrimidine-2,4(1H,3H)-dione///Pseudothymine///6-methylpyrimidine-2,4-diol///4-Methyluracil///2,4(1H,3H)-Pyrimidinedione, 6-methyl-///Uracil, 6-methyl-///6-Methyl-1H-pyrimidine-2,4-dione///6-Methyl-2,4(1H,3H)-pyrimidinedione///Pseudothymine (VAN)///2,4-Pyrimidinediol, 6-methyl-///NSC 9456///AWD 23-15///UNII-5O052W0G6I///2(1H)-Pyrimidinone, 4-hydroxy-6-methyl-///C5H6N2O2///CHEBI:74733///HSDB 5508///SHVCSCWHWMSGTE-UHFFFAOYSA-N///EINECS 210-949-4///MFCD00006028///AI3-25472///AB-323/25048156///15985-99-6///6-methyl-1,3-dihydropyrimidine-2,4-dione///Metacyl///Methacyl///6-methyl uracil///4-(6)-Methyluracil///PubChem20755///ACMC-20a0ss///ACMC-209n6o///WLN: T6MVMVJ F1///DSSTox_CID_30880///DSSTox_GSID_52308///SCHEMBL60308///24PYRIMIDINEDIONE6methyl///KSC354E4H///ARONIS23909///D115207_ALDRICH///6-methylpyrimidine-2,4-dione///AC1L1Z96///CHEMBL1650614///CTK2F4243///NSC9456///5O052W0G6I///HMS1762E01///ZINC162484",null,113326,"CHEBI:74733","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74733","A pyrimidone that is uracil with a methyl group at position 6.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"6-METHYLURACIL","InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N",0,1,0,12283,"http://pubchem.ncbi.nlm.nih.gov/compound/12283","chebi","6-METHYLURACIL///626-48-2///2,4-Dihydroxy-6-methylpyrimidine///6-methylpyrimidine-2,4(1H,3H)-dione///Pseudothymine///6-methylpyrimidine-2,4-diol///4-Methyluracil///2,4(1H,3H)-Pyrimidinedione, 6-methyl-///Uracil, 6-methyl-///6-Methyl-1H-pyrimidine-2,4-dione///6-Methyl-2,4(1H,3H)-pyrimidinedione///Pseudothymine (VAN)///2,4-Pyrimidinediol, 6-methyl-///NSC 9456///AWD 23-15///UNII-5O052W0G6I///2(1H)-Pyrimidinone, 4-hydroxy-6-methyl-///C5H6N2O2///CHEBI:74733///HSDB 5508///SHVCSCWHWMSGTE-UHFFFAOYSA-N///EINECS 210-949-4///MFCD00006028///AI3-25472///AB-323/25048156///15985-99-6///6-methyl-1,3-dihydropyrimidine-2,4-dione///Metacyl///Methacyl///6-methyl uracil///4-(6)-Methyluracil///PubChem20755///ACMC-20a0ss///ACMC-209n6o///WLN: T6MVMVJ F1///DSSTox_CID_30880///DSSTox_GSID_52308///SCHEMBL60308///24PYRIMIDINEDIONE6methyl///KSC354E4H///ARONIS23909///D115207_ALDRICH///6-methylpyrimidine-2,4-dione///AC1L1Z96///CHEMBL1650614///CTK2F4243///NSC9456///5O052W0G6I///HMS1762E01///ZINC162484",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7013245,2697025.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.175273895263672, 1442.2674560546875), (53.003082275390625, 1956.56298828125), (53.039722442626953, 1651.1561279296875), (54.164470672607422, 1413.705810546875), (55.018611907958984, 9642.2568359375), (56.965568542480469, 1492.3045654296875), (62.015468597412109, 1448.8079833984375), (65.03607177734375, 2785.337646484375), (65.039451599121094, 84279.2734375), (66.568084716796875, 1572.281005859375), (70.434677124023438, 1580.208740234375), (74.247146606445312, 1471.249755859375), (86.006584167480469, 5975.0107421875), (86.221244812011719, 1634.591796875), (87.548789978027344, 1677.28369140625), (91.054893493652344, 4261.34130859375), (93.034141540527344, 25496.482421875), (93.07037353515625, 2602.7392578125), (95.049659729003906, 2166.31640625), (97.128929138183594, 1682.708251953125), (97.514793395996094, 2967.57763671875), (98.036613464355469, 10213.8623046875), (101.28504180908203, 1642.731201171875), (106.05018615722656, 2091.490478515625), (107.08592987060547, 3415.7197265625), (109.07701873779297, 2144.326904296875), (110.62474060058594, 1738.5018310546875), (111.04434204101562, 13189.2177734375), (121.02873992919922, 136586.109375), (121.03963470458984, 18268.775390625), (122.03205871582031, 2075.16796875), (124.4400634765625, 1677.3121337890625), (129.15328979492188, 2040.6107177734375), (130.06513977050781, 1697.6392822265625), (131.04969787597656, 2661.77978515625), (148.03904724121094, 2116.507080078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WLDPWZQYAVZTTP-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":6.10650096527e-06,"d":"6.11E-06"},"WLDPWZQYAVZTTP-UHFFFAOYSA-N",134877,"CHEBI:74743","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74743","An imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 1 and 2 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-Methyl-1H-imidazole-2-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N",0,1,0,557678,"http://pubchem.ncbi.nlm.nih.gov/compound/557678","chebi","1-Methyl-1H-imidazole-2-carboxylic acid///20485-43-2///1-methylimidazole-2-carboxylic acid///WLDPWZQYAVZTTP-UHFFFAOYSA-N///1-METHYL-1H-2-IMIDAZOLECARBOXYLIC ACID///PubChem8048///AC1LBGQT///ACMC-209fas///AC1Q3YYC///AC1Q5UGD///MEIMD(2)-OH///KSC205S8R///SCHEMBL114011///Jsp004187///SCHEMBL17510050///CHEBI:74743///CTK1A5988///ACN-P000772///ACT07511///ANW-24098///AR-1C4345///MFCD01863421///N-methyl-imidazole-2-carboxylic acid///SBB085637///ZINC19735770///AKOS000122544///AC-3085///CC20801///CM-1469///CS20745///MCULE-4526628775///PB21787///PS-3341///QC-1215///RP00802///Imidazole-2-carboxylic acid, 1-methyl-///AJ-35438///AK-28560///AM803482///BR-28560///HE178178///KB-12760///SC-02310///SY003797///1H-Imidazole-2-carboxylicacid, 1-methyl-///1-Methyl-1H-imidazole-2-carboxylic acid #///1-METHYL-2-IMIDAZOLECARBOXYLIC ACID///AB0023284///AB1001743///Lithium 1-Methyl-1H-imidazole-2-carboxylat",null,134877,"CHEBI:74743","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74743","An imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 1 and 2 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-Methyl-1H-imidazole-2-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N",0,1,0,557678,"http://pubchem.ncbi.nlm.nih.gov/compound/557678","chebi","1-Methyl-1H-imidazole-2-carboxylic acid///20485-43-2///1-methylimidazole-2-carboxylic acid///WLDPWZQYAVZTTP-UHFFFAOYSA-N///1-METHYL-1H-2-IMIDAZOLECARBOXYLIC ACID///PubChem8048///AC1LBGQT///ACMC-209fas///AC1Q3YYC///AC1Q5UGD///MEIMD(2)-OH///KSC205S8R///SCHEMBL114011///Jsp004187///SCHEMBL17510050///CHEBI:74743///CTK1A5988///ACN-P000772///ACT07511///ANW-24098///AR-1C4345///MFCD01863421///N-methyl-imidazole-2-carboxylic acid///SBB085637///ZINC19735770///AKOS000122544///AC-3085///CC20801///CM-1469///CS20745///MCULE-4526628775///PB21787///PS-3341///QC-1215///RP00802///Imidazole-2-carboxylic acid, 1-methyl-///AJ-35438///AK-28560///AM803482///BR-28560///HE178178///KB-12760///SC-02310///SY003797///1H-Imidazole-2-carboxylicacid, 1-methyl-///1-Methyl-1H-imidazole-2-carboxylic acid #///1-METHYL-2-IMIDAZOLECARBOXYLIC ACID///AB0023284///AB1001743///Lithium 1-Methyl-1H-imidazole-2-carboxylat",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7013245,2697025.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.175273895263672, 1442.2674560546875), (53.003082275390625, 1956.56298828125), (53.039722442626953, 1651.1561279296875), (54.164470672607422, 1413.705810546875), (55.018611907958984, 9642.2568359375), (56.965568542480469, 1492.3045654296875), (62.015468597412109, 1448.8079833984375), (65.03607177734375, 2785.337646484375), (65.039451599121094, 84279.2734375), (66.568084716796875, 1572.281005859375), (70.434677124023438, 1580.208740234375), (74.247146606445312, 1471.249755859375), (86.006584167480469, 5975.0107421875), (86.221244812011719, 1634.591796875), (87.548789978027344, 1677.28369140625), (91.054893493652344, 4261.34130859375), (93.034141540527344, 25496.482421875), (93.07037353515625, 2602.7392578125), (95.049659729003906, 2166.31640625), (97.128929138183594, 1682.708251953125), (97.514793395996094, 2967.57763671875), (98.036613464355469, 10213.8623046875), (101.28504180908203, 1642.731201171875), (106.05018615722656, 2091.490478515625), (107.08592987060547, 3415.7197265625), (109.07701873779297, 2144.326904296875), (110.62474060058594, 1738.5018310546875), (111.04434204101562, 13189.2177734375), (121.02873992919922, 136586.109375), (121.03963470458984, 18268.775390625), (122.03205871582031, 2075.16796875), (124.4400634765625, 1677.3121337890625), (129.15328979492188, 2040.6107177734375), (130.06513977050781, 1697.6392822265625), (131.04969787597656, 2661.77978515625), (148.03904724121094, 2116.507080078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JYKNMRPMJXDBJS-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":6.10652686748e-05,"d":"6.11E-05"},"JYKNMRPMJXDBJS-UHFFFAOYSA-N",58923,"CHEBI:74745","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74745","An  imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 2 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methyl-1H-imidazole-2-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N",0,1,0,557497,"http://pubchem.ncbi.nlm.nih.gov/compound/557497","chebi","4-Methyl-1H-imidazole-2-carboxylic acid///70631-93-5///5-methyl-1H-imidazole-2-carboxylic acid///AC1LBGEB///AC1Q2OJL///AC1Q5UFO///Ambcb4401881///SCHEMBL148063///CHEBI:74745///CTK5D2680///JYKNMRPMJXDBJS-UHFFFAOYSA-N///ACN-P001152///ANW-60163///AR-1G3282///ZINC19093618///AKOS005174592///AKOS006230707///AKOS025394819///AB53262///RP00809///Imidazole-2-carboxylic acid, 4-methyl-///AJ-72174///AK-29453///AN-37730///HE029058///HE142438///KB-39765///4-Methyl-1H-imidazole-2-carboxylic acid #///AB0042026///AB1008871///DB-074328///TR-039386///FT-0083364///FT-0649955///ST24044861///Y9876///4-METHYL-1H-IMIDAZOLE-2-CARBOXYLICACID///Y-5586///4-METHYL-3H-IMIDAZOLE-2-CARBOXYLIC ACID///I14-13202",null,58923,"CHEBI:74745","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74745","An  imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 2 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methyl-1H-imidazole-2-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N",0,1,0,557497,"http://pubchem.ncbi.nlm.nih.gov/compound/557497","chebi","4-Methyl-1H-imidazole-2-carboxylic acid///70631-93-5///5-methyl-1H-imidazole-2-carboxylic acid///AC1LBGEB///AC1Q2OJL///AC1Q5UFO///Ambcb4401881///SCHEMBL148063///CHEBI:74745///CTK5D2680///JYKNMRPMJXDBJS-UHFFFAOYSA-N///ACN-P001152///ANW-60163///AR-1G3282///ZINC19093618///AKOS005174592///AKOS006230707///AKOS025394819///AB53262///RP00809///Imidazole-2-carboxylic acid, 4-methyl-///AJ-72174///AK-29453///AN-37730///HE029058///HE142438///KB-39765///4-Methyl-1H-imidazole-2-carboxylic acid #///AB0042026///AB1008871///DB-074328///TR-039386///FT-0083364///FT-0649955///ST24044861///Y9876///4-METHYL-1H-IMIDAZOLE-2-CARBOXYLICACID///Y-5586///4-METHYL-3H-IMIDAZOLE-2-CARBOXYLIC ACID///I14-13202",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7013245,2697025.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.175273895263672, 1442.2674560546875), (53.003082275390625, 1956.56298828125), (53.039722442626953, 1651.1561279296875), (54.164470672607422, 1413.705810546875), (55.018611907958984, 9642.2568359375), (56.965568542480469, 1492.3045654296875), (62.015468597412109, 1448.8079833984375), (65.03607177734375, 2785.337646484375), (65.039451599121094, 84279.2734375), (66.568084716796875, 1572.281005859375), (70.434677124023438, 1580.208740234375), (74.247146606445312, 1471.249755859375), (86.006584167480469, 5975.0107421875), (86.221244812011719, 1634.591796875), (87.548789978027344, 1677.28369140625), (91.054893493652344, 4261.34130859375), (93.034141540527344, 25496.482421875), (93.07037353515625, 2602.7392578125), (95.049659729003906, 2166.31640625), (97.128929138183594, 1682.708251953125), (97.514793395996094, 2967.57763671875), (98.036613464355469, 10213.8623046875), (101.28504180908203, 1642.731201171875), (106.05018615722656, 2091.490478515625), (107.08592987060547, 3415.7197265625), (109.07701873779297, 2144.326904296875), (110.62474060058594, 1738.5018310546875), (111.04434204101562, 13189.2177734375), (121.02873992919922, 136586.109375), (121.03963470458984, 18268.775390625), (122.03205871582031, 2075.16796875), (124.4400634765625, 1677.3121337890625), (129.15328979492188, 2040.6107177734375), (130.06513977050781, 1697.6392822265625), (131.04969787597656, 2661.77978515625), (148.03904724121094, 2116.507080078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PRJKNHOMHKJCEJ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.72812272347E-5,"d":"4.73E-05"},"PRJKNHOMHKJCEJ-UHFFFAOYSA-N",96144,"CHEBI:70804///CHEBI:16974///CHEBI:57969","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70804///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16974///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57969","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-4-yl group.///An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-5-yl group.///Conjugate base of imidazol-4-ylacetic acid; major species at pH 7.3.","C5H6N2O2","HMDB02024","http://www.hmdb.ca/metabolites/HMDB02024",null,"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","PRJKNHOMHKJCEJ-UHFFFAOYSA-N",null,"C02835","http://www.genome.jp/dbget-bin/www_bget?C02835",null,null,"4-IMIDAZOLEACETATE",126.042927432,"Imidazole-4-acetic acid","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","PRJKNHOMHKJCEJ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","PRJKNHOMHKJCEJ-UHFFFAOYSA-N",0,1,0,96215,"http://pubchem.ncbi.nlm.nih.gov/compound/96215","msmls///chebi///metacyc///hmdb","Imidazole-4-acetic acid///645-65-8///imidazoleacetic acid///2-(1H-imidazol-5-yl)acetic acid///4(5)-Imidazoleacetate///Imidazolyl-4-acetic acid///IMAC///1H-Imidazole-4-acetic acid///4-Imidazoleacetic acid///4-Imidazoleacetate///(1H-Imidazol-4-yl)-acetic acid///Imidazole-4-acetate///1H-Imidazol-4-ylacetic acid///Lopac-I-0375///Imidazole acetate///Imidazole acetic acid///CHEBI:16974///imidazol-4-ylacetic acid///CHEMBL784///PRJKNHOMHKJCEJ-UHFFFAOYSA-N///2-(1H-imidazol-4-yl)acetic acid///2-(3H-imidazol-4-yl)acetic acid///ST057591///2-imidazol-4-ylacetic acid///IZC///30581-89-6 (Parent)///zlchem 872///imidazole-4acetic acid///Imidazole-4-aceticacid///Spectrum_001878///SpecPlus_000672///Imidazole-5-acetic acid///SCHEMBL49///AC1L3VZN///AC1Q1GTT///1H-Imidazole-5-aceticacid///Biomol-NT_000244///UNII-IGZ30Z24EJ///Imidazoleacetic acid (VAN)///IGZ30Z24EJ///Lopac0_000609///1H-imidazol-5-ylacetic acid///KBioSS_002404///DivK1c_006768///BPBio1_000793///1H-Imidazol-4-ylacetic acid #///BDBM85712///CHEBI:70804///CTK2F3566///CTK7J2192",null,96144,"CHEBI:70804///CHEBI:16974///CHEBI:57969","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70804///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16974///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57969","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-4-yl group.///An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-5-yl group.///Conjugate base of imidazol-4-ylacetic acid; major species at pH 7.3.","C5H6N2O2","HMDB02024","http://www.hmdb.ca/metabolites/HMDB02024",null,"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","PRJKNHOMHKJCEJ-UHFFFAOYSA-N",null,"C02835","http://www.genome.jp/dbget-bin/www_bget?C02835",null,null,"4-IMIDAZOLEACETATE",126.042927432,"Imidazole-4-acetic acid","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","PRJKNHOMHKJCEJ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","PRJKNHOMHKJCEJ-UHFFFAOYSA-N",0,1,0,96215,"http://pubchem.ncbi.nlm.nih.gov/compound/96215","msmls///chebi///metacyc///hmdb","Imidazole-4-acetic acid///645-65-8///imidazoleacetic acid///2-(1H-imidazol-5-yl)acetic acid///4(5)-Imidazoleacetate///Imidazolyl-4-acetic acid///IMAC///1H-Imidazole-4-acetic acid///4-Imidazoleacetic acid///4-Imidazoleacetate///(1H-Imidazol-4-yl)-acetic acid///Imidazole-4-acetate///1H-Imidazol-4-ylacetic acid///Lopac-I-0375///Imidazole acetate///Imidazole acetic acid///CHEBI:16974///imidazol-4-ylacetic acid///CHEMBL784///PRJKNHOMHKJCEJ-UHFFFAOYSA-N///2-(1H-imidazol-4-yl)acetic acid///2-(3H-imidazol-4-yl)acetic acid///ST057591///2-imidazol-4-ylacetic acid///IZC///30581-89-6 (Parent)///zlchem 872///imidazole-4acetic acid///Imidazole-4-aceticacid///Spectrum_001878///SpecPlus_000672///Imidazole-5-acetic acid///SCHEMBL49///AC1L3VZN///AC1Q1GTT///1H-Imidazole-5-aceticacid///Biomol-NT_000244///UNII-IGZ30Z24EJ///Imidazoleacetic acid (VAN)///IGZ30Z24EJ///Lopac0_000609///1H-imidazol-5-ylacetic acid///KBioSS_002404///DivK1c_006768///BPBio1_000793///1H-Imidazol-4-ylacetic acid #///BDBM85712///CHEBI:70804///CTK2F3566///CTK7J2192",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7013245,2697025.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.175273895263672, 1442.2674560546875), (53.003082275390625, 1956.56298828125), (53.039722442626953, 1651.1561279296875), (54.164470672607422, 1413.705810546875), (55.018611907958984, 9642.2568359375), (56.965568542480469, 1492.3045654296875), (62.015468597412109, 1448.8079833984375), (65.03607177734375, 2785.337646484375), (65.039451599121094, 84279.2734375), (66.568084716796875, 1572.281005859375), (70.434677124023438, 1580.208740234375), (74.247146606445312, 1471.249755859375), (86.006584167480469, 5975.0107421875), (86.221244812011719, 1634.591796875), (87.548789978027344, 1677.28369140625), (91.054893493652344, 4261.34130859375), (93.034141540527344, 25496.482421875), (93.07037353515625, 2602.7392578125), (95.049659729003906, 2166.31640625), (97.128929138183594, 1682.708251953125), (97.514793395996094, 2967.57763671875), (98.036613464355469, 10213.8623046875), (101.28504180908203, 1642.731201171875), (106.05018615722656, 2091.490478515625), (107.08592987060547, 3415.7197265625), (109.07701873779297, 2144.326904296875), (110.62474060058594, 1738.5018310546875), (111.04434204101562, 13189.2177734375), (121.02873992919922, 136586.109375), (121.03963470458984, 18268.775390625), (122.03205871582031, 2075.16796875), (124.4400634765625, 1677.3121337890625), (129.15328979492188, 2040.6107177734375), (130.06513977050781, 1697.6392822265625), (131.04969787597656, 2661.77978515625), (148.03904724121094, 2116.507080078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JREJQAWGQCMSIY-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.30130960446e-05,"d":"5.30E-05"},"JREJQAWGQCMSIY-UHFFFAOYSA-N",56959,"CHEBI:74737","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74737","A member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group substituents at position 5.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-methyl-1H-pyrazole-5-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N",0,1,0,643158,"http://pubchem.ncbi.nlm.nih.gov/compound/643158","chebi","1-methyl-1H-pyrazole-5-carboxylic acid///16034-46-1///1-methylpyrazole-5-carboxylic acid///2-Methyl-2H-pyrazole-3-carboxylic acid///2-methylpyrazole-3-carboxylic acid///1H-pyrazole-5-carboxylic acid, 1-methyl-///CHEBI:74737///5-Carboxy-1-methyl-1H-pyrazole///JREJQAWGQCMSIY-UHFFFAOYSA-N///1-Methyl-1H-pyrazole-5-carboxylicacid///2H-Pyrazole-3-carboxylic acid, 2-methyl-///ZERO/005135///ACMC-209dkx///AC1LD6M5///AC1Q40EK///KSC173G6T///SCHEMBL262323///CHEMBL2287221///CTK0H3369///BB_SC-6188///ALBB-000283///ZINC1049740///ANW-21871///BBL001461///MFCD00464253///SBB000007///STK301313///AKOS000301200///1-methyl-1H-pyrazol-5-carboxylic acid///2-Methyl-2H-pyrazole-3-carboxylicacid///AC-7334///AN-3094///CM-1832///CS17278///LS20083///MCULE-2921786113///PB26026///PS-5369///QC-4532///RP00801///TRA0033802///VP20003///1H-Pyrazole-5-carboxylicacid, 1-methyl-///AJ-24813///AK-33521///BAS 00380246///BC649926///HE029053///HE178301///KB-12797///KB-94556///SC-25328///ST005602///SY005770///1-METHYL-5-PYRAZOLECARBOXYLIC ACID///AB0022585///AB1000572///DB-025018///ST2415401///TC-060575///WT-130153///4CH-012464///AM20080432///FT-0601808///M2494///METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID///W3480///EN300-31077///C-8138///M80042///I04-0391///InChI=1/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9",null,56959,"CHEBI:74737","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74737","A member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group substituents at position 5.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-methyl-1H-pyrazole-5-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N",0,1,0,643158,"http://pubchem.ncbi.nlm.nih.gov/compound/643158","chebi","1-methyl-1H-pyrazole-5-carboxylic acid///16034-46-1///1-methylpyrazole-5-carboxylic acid///2-Methyl-2H-pyrazole-3-carboxylic acid///2-methylpyrazole-3-carboxylic acid///1H-pyrazole-5-carboxylic acid, 1-methyl-///CHEBI:74737///5-Carboxy-1-methyl-1H-pyrazole///JREJQAWGQCMSIY-UHFFFAOYSA-N///1-Methyl-1H-pyrazole-5-carboxylicacid///2H-Pyrazole-3-carboxylic acid, 2-methyl-///ZERO/005135///ACMC-209dkx///AC1LD6M5///AC1Q40EK///KSC173G6T///SCHEMBL262323///CHEMBL2287221///CTK0H3369///BB_SC-6188///ALBB-000283///ZINC1049740///ANW-21871///BBL001461///MFCD00464253///SBB000007///STK301313///AKOS000301200///1-methyl-1H-pyrazol-5-carboxylic acid///2-Methyl-2H-pyrazole-3-carboxylicacid///AC-7334///AN-3094///CM-1832///CS17278///LS20083///MCULE-2921786113///PB26026///PS-5369///QC-4532///RP00801///TRA0033802///VP20003///1H-Pyrazole-5-carboxylicacid, 1-methyl-///AJ-24813///AK-33521///BAS 00380246///BC649926///HE029053///HE178301///KB-12797///KB-94556///SC-25328///ST005602///SY005770///1-METHYL-5-PYRAZOLECARBOXYLIC ACID///AB0022585///AB1000572///DB-025018///ST2415401///TC-060575///WT-130153///4CH-012464///AM20080432///FT-0601808///M2494///METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID///W3480///EN300-31077///C-8138///M80042///I04-0391///InChI=1/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7013245,2697025.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.175273895263672, 1442.2674560546875), (53.003082275390625, 1956.56298828125), (53.039722442626953, 1651.1561279296875), (54.164470672607422, 1413.705810546875), (55.018611907958984, 9642.2568359375), (56.965568542480469, 1492.3045654296875), (62.015468597412109, 1448.8079833984375), (65.03607177734375, 2785.337646484375), (65.039451599121094, 84279.2734375), (66.568084716796875, 1572.281005859375), (70.434677124023438, 1580.208740234375), (74.247146606445312, 1471.249755859375), (86.006584167480469, 5975.0107421875), (86.221244812011719, 1634.591796875), (87.548789978027344, 1677.28369140625), (91.054893493652344, 4261.34130859375), (93.034141540527344, 25496.482421875), (93.07037353515625, 2602.7392578125), (95.049659729003906, 2166.31640625), (97.128929138183594, 1682.708251953125), (97.514793395996094, 2967.57763671875), (98.036613464355469, 10213.8623046875), (101.28504180908203, 1642.731201171875), (106.05018615722656, 2091.490478515625), (107.08592987060547, 3415.7197265625), (109.07701873779297, 2144.326904296875), (110.62474060058594, 1738.5018310546875), (111.04434204101562, 13189.2177734375), (121.02873992919922, 136586.109375), (121.03963470458984, 18268.775390625), (122.03205871582031, 2075.16796875), (124.4400634765625, 1677.3121337890625), (129.15328979492188, 2040.6107177734375), (130.06513977050781, 1697.6392822265625), (131.04969787597656, 2661.77978515625), (148.03904724121094, 2116.507080078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RWQNBRDOKXIBIV-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.82658210993e-05,"d":"8.83E-05"},"RWQNBRDOKXIBIV-UHFFFAOYSA-N",110500,"CHEBI:17821","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17821","A pyrimidine nucleobase that is uracil in which the hydrogen at position 5 is replaced by a methyl group.","C5H6N2O2","HMDB00262","http://www.hmdb.ca/metabolites/HMDB00262",null,"InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N",null,"C00178","http://www.genome.jp/dbget-bin/www_bget?C00178",null,null,"THYMINE",126.042927432,"thymine","InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N",0,1,0,1135,"http://pubchem.ncbi.nlm.nih.gov/compound/1135","chebi///msmls///wikidata///metacyc///hmdb","thymine///5-methyluracil///65-71-4///Thymin///2,4-Dihydroxy-5-methylpyrimidine///2,4(1H,3H)-Pyrimidinedione, 5-methyl-///5-methylpyrimidine-2,4(1H,3H)-dione///5-methyl-2,4(1H,3H)-pyrimidinedione///Thymin (purine base)///5-Methyl Uracil///5-Methylpyrimidine-2,4-dione///5-Methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione///5-methyl-1H-pyrimidine-2,4-dione///CCRIS 5584///CHEBI:17821///5-Methyl-2,4-dihydroxypyrimidine///NSC14705///CHEMBL993///4-Hydroxy-5-methylpyrimidin-2(1H)-one///AI3-25479///RWQNBRDOKXIBIV-UHFFFAOYSA-N///EINECS 200-616-1///NSC 14705///3059-73-2///5-methyl-1,3-dihydropyrimidine-2,4-dione///Thymine-t///5-methyl-uracil///Thymine (VAN)///(3H)Methylthymidine///Methyl-3H thymidine///Thymine (8CI)///PubChem9313///Thymine-2-14C///AC1L1ASZ///5-methy uracil(Thymine)///UNII-QR26YLT7LT///ACMC-1BI1O///QR26YLT7LT///Epitope ID:167476///Thymine (VAN) (8CI)///AC1Q2QH4///SCHEMBL5235///DSSTox_CID_30914///DSSTox_GSID_52342///5-methylpyrimidine-2,4-diol///KSC492E2J///T0376_SIGMA///T0895_SIGMA///T1033_SIGMA///T9019_SIGMA",null,110500,"CHEBI:17821","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17821","A pyrimidine nucleobase that is uracil in which the hydrogen at position 5 is replaced by a methyl group.","C5H6N2O2","HMDB00262","http://www.hmdb.ca/metabolites/HMDB00262",null,"InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N",null,"C00178","http://www.genome.jp/dbget-bin/www_bget?C00178",null,null,"THYMINE",126.042927432,"thymine","InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N",0,1,0,1135,"http://pubchem.ncbi.nlm.nih.gov/compound/1135","chebi///msmls///wikidata///metacyc///hmdb","thymine///5-methyluracil///65-71-4///Thymin///2,4-Dihydroxy-5-methylpyrimidine///2,4(1H,3H)-Pyrimidinedione, 5-methyl-///5-methylpyrimidine-2,4(1H,3H)-dione///5-methyl-2,4(1H,3H)-pyrimidinedione///Thymin (purine base)///5-Methyl Uracil///5-Methylpyrimidine-2,4-dione///5-Methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione///5-methyl-1H-pyrimidine-2,4-dione///CCRIS 5584///CHEBI:17821///5-Methyl-2,4-dihydroxypyrimidine///NSC14705///CHEMBL993///4-Hydroxy-5-methylpyrimidin-2(1H)-one///AI3-25479///RWQNBRDOKXIBIV-UHFFFAOYSA-N///EINECS 200-616-1///NSC 14705///3059-73-2///5-methyl-1,3-dihydropyrimidine-2,4-dione///Thymine-t///5-methyl-uracil///Thymine (VAN)///(3H)Methylthymidine///Methyl-3H thymidine///Thymine (8CI)///PubChem9313///Thymine-2-14C///AC1L1ASZ///5-methy uracil(Thymine)///UNII-QR26YLT7LT///ACMC-1BI1O///QR26YLT7LT///Epitope ID:167476///Thymine (VAN) (8CI)///AC1Q2QH4///SCHEMBL5235///DSSTox_CID_30914///DSSTox_GSID_52342///5-methylpyrimidine-2,4-diol///KSC492E2J///T0376_SIGMA///T0895_SIGMA///T1033_SIGMA///T9019_SIGMA",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7013245,2697025.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.175273895263672, 1442.2674560546875), (53.003082275390625, 1956.56298828125), (53.039722442626953, 1651.1561279296875), (54.164470672607422, 1413.705810546875), (55.018611907958984, 9642.2568359375), (56.965568542480469, 1492.3045654296875), (62.015468597412109, 1448.8079833984375), (65.03607177734375, 2785.337646484375), (65.039451599121094, 84279.2734375), (66.568084716796875, 1572.281005859375), (70.434677124023438, 1580.208740234375), (74.247146606445312, 1471.249755859375), (86.006584167480469, 5975.0107421875), (86.221244812011719, 1634.591796875), (87.548789978027344, 1677.28369140625), (91.054893493652344, 4261.34130859375), (93.034141540527344, 25496.482421875), (93.07037353515625, 2602.7392578125), (95.049659729003906, 2166.31640625), (97.128929138183594, 1682.708251953125), (97.514793395996094, 2967.57763671875), (98.036613464355469, 10213.8623046875), (101.28504180908203, 1642.731201171875), (106.05018615722656, 2091.490478515625), (107.08592987060547, 3415.7197265625), (109.07701873779297, 2144.326904296875), (110.62474060058594, 1738.5018310546875), (111.04434204101562, 13189.2177734375), (121.02873992919922, 136586.109375), (121.03963470458984, 18268.775390625), (122.03205871582031, 2075.16796875), (124.4400634765625, 1677.3121337890625), (129.15328979492188, 2040.6107177734375), (130.06513977050781, 1697.6392822265625), (131.04969787597656, 2661.77978515625), (148.03904724121094, 2116.507080078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ULHLTDXPKWELHQ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.18568285831e-06,"d":"3.19E-06"},"ULHLTDXPKWELHQ-UHFFFAOYSA-N",122112,"CHEBI:74747","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74747","An imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 4 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)","ULHLTDXPKWELHQ-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methyl-1H-imidazole-5-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)","ULHLTDXPKWELHQ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)","ULHLTDXPKWELHQ-UHFFFAOYSA-N",0,1,0,73825,"http://pubchem.ncbi.nlm.nih.gov/compound/73825","chebi","4-Methyl-1H-imidazole-5-carboxylic acid///1457-59-6///5-methyl-1H-imidazole-4-carboxylic acid///5-Methyl-3H-imidazole-4-carboxylic acid///5-Methyl-4-imidazolecarboxylic Acid///Imidazole-5-carboxylic acid, 4-methyl-///1H-Imidazole-5-carboxylicacid, 4-methyl-///5-Methyl-1H-4-carboxylic acid///AC1Q5UGM///AC1L2KL7///Ambcb4402344///SCHEMBL266474///CHEBI:74747///CTK0H7878///ULHLTDXPKWELHQ-UHFFFAOYSA-N///ZINC2004010///EINECS 215-944-0///AR-1J2288///SBB050979///STK897772///AKOS005173403///AKOS005638916///Imidazole-5-carboxylic acid,4-methyl-///MCULE-8395032119///1H-Imidazole-5-carboxylicacid,4-methyl-///AJ-63487///AK153096///AM803223///HE029061///HE130241///KB-99211///SY022377///1H-Imidazole-5-carboxylic acid, 4-methyl-///DB-063623///KB-246546///KB-297102///TC-307924///TR-050396///4CH-025106///BB 0253702///R2712///ST24043877///M57015///Y-7301///AB01332349-02///S14-2813",null,122112,"CHEBI:74747","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74747","An imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 4 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)","ULHLTDXPKWELHQ-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methyl-1H-imidazole-5-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)","ULHLTDXPKWELHQ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)","ULHLTDXPKWELHQ-UHFFFAOYSA-N",0,1,0,73825,"http://pubchem.ncbi.nlm.nih.gov/compound/73825","chebi","4-Methyl-1H-imidazole-5-carboxylic acid///1457-59-6///5-methyl-1H-imidazole-4-carboxylic acid///5-Methyl-3H-imidazole-4-carboxylic acid///5-Methyl-4-imidazolecarboxylic Acid///Imidazole-5-carboxylic acid, 4-methyl-///1H-Imidazole-5-carboxylicacid, 4-methyl-///5-Methyl-1H-4-carboxylic acid///AC1Q5UGM///AC1L2KL7///Ambcb4402344///SCHEMBL266474///CHEBI:74747///CTK0H7878///ULHLTDXPKWELHQ-UHFFFAOYSA-N///ZINC2004010///EINECS 215-944-0///AR-1J2288///SBB050979///STK897772///AKOS005173403///AKOS005638916///Imidazole-5-carboxylic acid,4-methyl-///MCULE-8395032119///1H-Imidazole-5-carboxylicacid,4-methyl-///AJ-63487///AK153096///AM803223///HE029061///HE130241///KB-99211///SY022377///1H-Imidazole-5-carboxylic acid, 4-methyl-///DB-063623///KB-246546///KB-297102///TC-307924///TR-050396///4CH-025106///BB 0253702///R2712///ST24043877///M57015///Y-7301///AB01332349-02///S14-2813",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7013245,2697025.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.175273895263672, 1442.2674560546875), (53.003082275390625, 1956.56298828125), (53.039722442626953, 1651.1561279296875), (54.164470672607422, 1413.705810546875), (55.018611907958984, 9642.2568359375), (56.965568542480469, 1492.3045654296875), (62.015468597412109, 1448.8079833984375), (65.03607177734375, 2785.337646484375), (65.039451599121094, 84279.2734375), (66.568084716796875, 1572.281005859375), (70.434677124023438, 1580.208740234375), (74.247146606445312, 1471.249755859375), (86.006584167480469, 5975.0107421875), (86.221244812011719, 1634.591796875), (87.548789978027344, 1677.28369140625), (91.054893493652344, 4261.34130859375), (93.034141540527344, 25496.482421875), (93.07037353515625, 2602.7392578125), (95.049659729003906, 2166.31640625), (97.128929138183594, 1682.708251953125), (97.514793395996094, 2967.57763671875), (98.036613464355469, 10213.8623046875), (101.28504180908203, 1642.731201171875), (106.05018615722656, 2091.490478515625), (107.08592987060547, 3415.7197265625), (109.07701873779297, 2144.326904296875), (110.62474060058594, 1738.5018310546875), (111.04434204101562, 13189.2177734375), (121.02873992919922, 136586.109375), (121.03963470458984, 18268.775390625), (122.03205871582031, 2075.16796875), (124.4400634765625, 1677.3121337890625), (129.15328979492188, 2040.6107177734375), (130.06513977050781, 1697.6392822265625), (131.04969787597656, 2661.77978515625), (148.03904724121094, 2116.507080078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UPPPWUOZCSMDTR-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.38131901586e-05,"d":"9.38E-05"},"UPPPWUOZCSMDTR-UHFFFAOYSA-N",123161,"CHEBI:74741","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74741","A member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group at position 4.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)","UPPPWUOZCSMDTR-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-methyl-1H-pyrazole-4-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)","UPPPWUOZCSMDTR-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)","UPPPWUOZCSMDTR-UHFFFAOYSA-N",0,1,0,643160,"http://pubchem.ncbi.nlm.nih.gov/compound/643160","chebi","1-methyl-1H-pyrazole-4-carboxylic acid///5952-92-1///1-Methyl-4-pyrazolecarboxylic acid///1-methylpyrazole-4-carboxylic acid///1H-pyrazole-4-carboxylic acid, 1-methyl-///CHEMBL393429///CHEBI:74741///4-Carboxy-1-methyl-1H-pyrazole///1-methylpyrazole-4-carboxylicacid///UPPPWUOZCSMDTR-UHFFFAOYSA-N///zlchem 1243///PubChem16306///PubChem20860///BAS 10145669///AC1LD6MB///AC1Q3YSK///ACMC-209me3///KSC275C4L///SCHEMBL248730///682063_ALDRICH///CTK1H5145///ZLE0018///1-methylpyrazol-4-carboxylic acid///BB_SC-6364///ACN-C001016///ACN-S004301///ALBB-000147///ZINC1088698///1-methyl-pyrazole-4-carboxylic acid///ANW-33289///BBL015776///BDBM50216522///CM-029///GEO-03720///MFCD00159641///SBB000052///STK256630///Methyl-1H-pyrazole-4-carboxylic acid///AKOS000206893///ACN-001016///CS19177///MCULE-4399518565///PB27447///PS-3985///QC-2449///RP19674///RP19677///TRA-0197841///1-methyl-1 h-pyrazole-4-carboxylic acid///AJ-25017",null,123161,"CHEBI:74741","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74741","A member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group at position 4.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)","UPPPWUOZCSMDTR-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-methyl-1H-pyrazole-4-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)","UPPPWUOZCSMDTR-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)","UPPPWUOZCSMDTR-UHFFFAOYSA-N",0,1,0,643160,"http://pubchem.ncbi.nlm.nih.gov/compound/643160","chebi","1-methyl-1H-pyrazole-4-carboxylic acid///5952-92-1///1-Methyl-4-pyrazolecarboxylic acid///1-methylpyrazole-4-carboxylic acid///1H-pyrazole-4-carboxylic acid, 1-methyl-///CHEMBL393429///CHEBI:74741///4-Carboxy-1-methyl-1H-pyrazole///1-methylpyrazole-4-carboxylicacid///UPPPWUOZCSMDTR-UHFFFAOYSA-N///zlchem 1243///PubChem16306///PubChem20860///BAS 10145669///AC1LD6MB///AC1Q3YSK///ACMC-209me3///KSC275C4L///SCHEMBL248730///682063_ALDRICH///CTK1H5145///ZLE0018///1-methylpyrazol-4-carboxylic acid///BB_SC-6364///ACN-C001016///ACN-S004301///ALBB-000147///ZINC1088698///1-methyl-pyrazole-4-carboxylic acid///ANW-33289///BBL015776///BDBM50216522///CM-029///GEO-03720///MFCD00159641///SBB000052///STK256630///Methyl-1H-pyrazole-4-carboxylic acid///AKOS000206893///ACN-001016///CS19177///MCULE-4399518565///PB27447///PS-3985///QC-2449///RP19674///RP19677///TRA-0197841///1-methyl-1 h-pyrazole-4-carboxylic acid///AJ-25017",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
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(74.247146606445312, 1471.249755859375), (86.006584167480469, 5975.0107421875), (86.221244812011719, 1634.591796875), (87.548789978027344, 1677.28369140625), (91.054893493652344, 4261.34130859375), (93.034141540527344, 25496.482421875), (93.07037353515625, 2602.7392578125), (95.049659729003906, 2166.31640625), (97.128929138183594, 1682.708251953125), (97.514793395996094, 2967.57763671875), (98.036613464355469, 10213.8623046875), (101.28504180908203, 1642.731201171875), (106.05018615722656, 2091.490478515625), (107.08592987060547, 3415.7197265625), (109.07701873779297, 2144.326904296875), (110.62474060058594, 1738.5018310546875), (111.04434204101562, 13189.2177734375), (121.02873992919922, 136586.109375), (121.03963470458984, 18268.775390625), (122.03205871582031, 2075.16796875), (124.4400634765625, 1677.3121337890625), (129.15328979492188, 2040.6107177734375), (130.06513977050781, 1697.6392822265625), (131.04969787597656, 2661.77978515625), (148.03904724121094, 2116.507080078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FNHVVMJBCILJGA-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",4.34431862284E-4,"FNHVVMJBCILJGA-UHFFFAOYSA-N",29911,"CHEBI:74740","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74740","A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 4 and 3 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-METHYLPYRAZOLE-3-CARBOXYLIC ACID","InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N",0,1,0,5324580,"http://pubchem.ncbi.nlm.nih.gov/compound/5324580","chebi","4-METHYLPYRAZOLE-3-CARBOXYLIC ACID///82231-51-4///4-methyl-1H-pyrazole-3-carboxylic acid///4-methyl-2H-pyrazole-3-carboxylic Acid///4-methyl-1H-pyrazole-5-carboxylic acid///1H-Pyrazole-3-carboxylic acid, 4-methyl-///PubChem19201///ACMC-209pnu///AC1NT5BU///SCHEMBL950861///CHEBI:74740///CTK2I6718///FNHVVMJBCILJGA-UHFFFAOYSA-N///6212AJ///ANW-37528///KM2110///ZINC26898508///AKOS006375426///AKOS022667856///TRA0032746///4-METHYLPYRAZOLE-5-CARBOXYLICACID///AJ-83193///AK-83318///HE029057///HE142574///SC-52505///SY008321///4-METHYLPYRAZOLE-5-CARBOXYLIC ACID///AB1001096///DB-075825///KB-242846///TC-126273///InChI=1/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9",null,29911,"CHEBI:74740","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74740","A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 4 and 3 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-METHYLPYRAZOLE-3-CARBOXYLIC ACID","InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N",0,1,0,5324580,"http://pubchem.ncbi.nlm.nih.gov/compound/5324580","chebi","4-METHYLPYRAZOLE-3-CARBOXYLIC ACID///82231-51-4///4-methyl-1H-pyrazole-3-carboxylic acid///4-methyl-2H-pyrazole-3-carboxylic Acid///4-methyl-1H-pyrazole-5-carboxylic acid///1H-Pyrazole-3-carboxylic acid, 4-methyl-///PubChem19201///ACMC-209pnu///AC1NT5BU///SCHEMBL950861///CHEBI:74740///CTK2I6718///FNHVVMJBCILJGA-UHFFFAOYSA-N///6212AJ///ANW-37528///KM2110///ZINC26898508///AKOS006375426///AKOS022667856///TRA0032746///4-METHYLPYRAZOLE-5-CARBOXYLICACID///AJ-83193///AK-83318///HE029057///HE142574///SC-52505///SY008321///4-METHYLPYRAZOLE-5-CARBOXYLIC ACID///AB1001096///DB-075825///KB-242846///TC-126273///InChI=1/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7013245,2697025.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.175273895263672, 1442.2674560546875), (53.003082275390625, 1956.56298828125), (53.039722442626953, 1651.1561279296875), (54.164470672607422, 1413.705810546875), (55.018611907958984, 9642.2568359375), (56.965568542480469, 1492.3045654296875), (62.015468597412109, 1448.8079833984375), (65.03607177734375, 2785.337646484375), (65.039451599121094, 84279.2734375), (66.568084716796875, 1572.281005859375), (70.434677124023438, 1580.208740234375), (74.247146606445312, 1471.249755859375), (86.006584167480469, 5975.0107421875), (86.221244812011719, 1634.591796875), (87.548789978027344, 1677.28369140625), (91.054893493652344, 4261.34130859375), (93.034141540527344, 25496.482421875), (93.07037353515625, 2602.7392578125), (95.049659729003906, 2166.31640625), (97.128929138183594, 1682.708251953125), (97.514793395996094, 2967.57763671875), (98.036613464355469, 10213.8623046875), (101.28504180908203, 1642.731201171875), (106.05018615722656, 2091.490478515625), (107.08592987060547, 3415.7197265625), (109.07701873779297, 2144.326904296875), (110.62474060058594, 1738.5018310546875), (111.04434204101562, 13189.2177734375), (121.02873992919922, 136586.109375), (121.03963470458984, 18268.775390625), (122.03205871582031, 2075.16796875), (124.4400634765625, 1677.3121337890625), (129.15328979492188, 2040.6107177734375), (130.06513977050781, 1697.6392822265625), (131.04969787597656, 2661.77978515625), (148.03904724121094, 2116.507080078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HLYYXPDTFLUERX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000435262275664,"HLYYXPDTFLUERX-UHFFFAOYSA-N",42694,"CHEBI:74742","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74742","A member of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 3 and 4 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"3-Methyl-1H-pyrazole-4-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N",0,1,0,557600,"http://pubchem.ncbi.nlm.nih.gov/compound/557600","chebi","3-Methyl-1H-pyrazole-4-carboxylic acid///40704-11-8///5-methyl-1H-pyrazole-4-carboxylic acid///3-Methylpyrazole-4-carboxylic acid///1035225-22-9///HLYYXPDTFLUERX-UHFFFAOYSA-N///3-methyl-pyrazole-4-carboxylic acid///3-methyl-2H-pyrazole-4-carboxylic acid///ZERO/005275///AC1LBGKW///AC1Q2ETV///AC1Q2Q5C///AC1Q5UC6///KSC235M6H///SCHEMBL263529///644919_ALDRICH///CHEBI:74742///CTK1D5663///CTK8B7521///BB_SC-6431///BB_SC-7363///5-Methylpyrazole-4-carboxylic acid///ALBB-005391///ZINC8700060///ANW-48874///ANW-57560///AR-1F4574///BBL011874///MFCD00608153///SBB013290///STK500937///AKOS000111464///AKOS000263856///AKOS025394089///AB06539///CS18295///MCULE-3024852965///RP19616///RP19679///1H-Pyrazole-4-carboxylicacid, 3-methyl-///AJ-58330///AJ-70859///AK-39586///AK-76108///BAS 10143383///BR-39586///HE021541///HE147644///KB-32683///KB-99214///SC-53982///SY013801///TS-01652///1H-Pyrazole-4-carboxylic acid, 3-methyl-///3-Methyl-1H-pyrazole-4-carboxylic acid #///AB0024785///ST2417785///ST4113240///TC-146305///TL8002957///TR-032273///4CH-012985///BB 0216334///BB 0237696///FT-0677171///W6126///3-METHYL-1H-PYRAZOLE-4-CARBOXYLICACID///EN300-27672///L-3600///S-4450///A825247///A1-00168///I04-4607///T6980951///F3379-1064",null,42694,"CHEBI:74742","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74742","A member of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 3 and 4 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"3-Methyl-1H-pyrazole-4-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N",0,1,0,557600,"http://pubchem.ncbi.nlm.nih.gov/compound/557600","chebi","3-Methyl-1H-pyrazole-4-carboxylic acid///40704-11-8///5-methyl-1H-pyrazole-4-carboxylic acid///3-Methylpyrazole-4-carboxylic acid///1035225-22-9///HLYYXPDTFLUERX-UHFFFAOYSA-N///3-methyl-pyrazole-4-carboxylic acid///3-methyl-2H-pyrazole-4-carboxylic acid///ZERO/005275///AC1LBGKW///AC1Q2ETV///AC1Q2Q5C///AC1Q5UC6///KSC235M6H///SCHEMBL263529///644919_ALDRICH///CHEBI:74742///CTK1D5663///CTK8B7521///BB_SC-6431///BB_SC-7363///5-Methylpyrazole-4-carboxylic acid///ALBB-005391///ZINC8700060///ANW-48874///ANW-57560///AR-1F4574///BBL011874///MFCD00608153///SBB013290///STK500937///AKOS000111464///AKOS000263856///AKOS025394089///AB06539///CS18295///MCULE-3024852965///RP19616///RP19679///1H-Pyrazole-4-carboxylicacid, 3-methyl-///AJ-58330///AJ-70859///AK-39586///AK-76108///BAS 10143383///BR-39586///HE021541///HE147644///KB-32683///KB-99214///SC-53982///SY013801///TS-01652///1H-Pyrazole-4-carboxylic acid, 3-methyl-///3-Methyl-1H-pyrazole-4-carboxylic acid #///AB0024785///ST2417785///ST4113240///TC-146305///TL8002957///TR-032273///4CH-012985///BB 0216334///BB 0237696///FT-0677171///W6126///3-METHYL-1H-PYRAZOLE-4-CARBOXYLICACID///EN300-27672///L-3600///S-4450///A825247///A1-00168///I04-4607///T6980951///F3379-1064",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7013245,2697025.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.175273895263672, 1442.2674560546875), (53.003082275390625, 1956.56298828125), (53.039722442626953, 1651.1561279296875), (54.164470672607422, 1413.705810546875), (55.018611907958984, 9642.2568359375), (56.965568542480469, 1492.3045654296875), (62.015468597412109, 1448.8079833984375), (65.03607177734375, 2785.337646484375), (65.039451599121094, 84279.2734375), (66.568084716796875, 1572.281005859375), (70.434677124023438, 1580.208740234375), (74.247146606445312, 1471.249755859375), (86.006584167480469, 5975.0107421875), (86.221244812011719, 1634.591796875), (87.548789978027344, 1677.28369140625), (91.054893493652344, 4261.34130859375), (93.034141540527344, 25496.482421875), (93.07037353515625, 2602.7392578125), (95.049659729003906, 2166.31640625), (97.128929138183594, 1682.708251953125), (97.514793395996094, 2967.57763671875), (98.036613464355469, 10213.8623046875), (101.28504180908203, 1642.731201171875), (106.05018615722656, 2091.490478515625), (107.08592987060547, 3415.7197265625), (109.07701873779297, 2144.326904296875), (110.62474060058594, 1738.5018310546875), (111.04434204101562, 13189.2177734375), (121.02873992919922, 136586.109375), (121.03963470458984, 18268.775390625), (122.03205871582031, 2075.16796875), (124.4400634765625, 1677.3121337890625), (129.15328979492188, 2040.6107177734375), (130.06513977050781, 1697.6392822265625), (131.04969787597656, 2661.77978515625), (148.03904724121094, 2116.507080078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XBCXJKGHPABGSD-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.4063868907E-4,"XBCXJKGHPABGSD-UHFFFAOYSA-N",139170,"CHEBI:69445","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69445","A pyrimidone that is uracil with a methyl group substituent at position 1.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-METHYLURACIL","InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N",0,1,0,12009,"http://pubchem.ncbi.nlm.nih.gov/compound/12009","chebi","1-METHYLURACIL///615-77-0///1-Methyl-2,4(1H,3H)-pyrimidinedione///1-methylpyrimidine-2,4(1H,3H)-dione///1-methylpyrimidine-2,4-dione///Uracil, 1-methyl-///2,4(1H,3H)-Pyrimidinedione, 1-methyl-///XBCXJKGHPABGSD-UHFFFAOYSA-N///NSC44432///NSC 44432///27942-00-3///ST51038140///AC1L1YN3///AC1Q3YW3///SCHEMBL35355///Uracil, 1-methyl- (8CI)///293768_ALDRICH///SCHEMBL12677264///CHEBI:69445///CTK4G0503///HMS1741M02///ZINC409298///1-methyl-1h-pyrimidine-2,4-dione///2,3H)-Pyrimidinedione, 1-methyl-///GEO-01979///NSC-44432///ZINC00409298///2,4(1H,3H)-Pyrimidinedione,methyl-///AKOS001204335///MCULE-4954410074///VP50016///AK307490///AN-46578///HC210055///HE000443///HE177918///HE177919///SC-69827///ZB013928///1-Methyl-2,4(1H,3H)-pyrimidinedione #///1-methyl-1,3-dihydropyrimidine-2,4-dione///AB0113765///DB-053936///KB-160013///FT-0608099///EN300-23560///W-6320///2,4(1H,3H)-Pyrimidinedione, 1-methyl- (9CI)///A833314///I03-1542",null,139170,"CHEBI:69445","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69445","A pyrimidone that is uracil with a methyl group substituent at position 1.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-METHYLURACIL","InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N",0,1,0,12009,"http://pubchem.ncbi.nlm.nih.gov/compound/12009","chebi","1-METHYLURACIL///615-77-0///1-Methyl-2,4(1H,3H)-pyrimidinedione///1-methylpyrimidine-2,4(1H,3H)-dione///1-methylpyrimidine-2,4-dione///Uracil, 1-methyl-///2,4(1H,3H)-Pyrimidinedione, 1-methyl-///XBCXJKGHPABGSD-UHFFFAOYSA-N///NSC44432///NSC 44432///27942-00-3///ST51038140///AC1L1YN3///AC1Q3YW3///SCHEMBL35355///Uracil, 1-methyl- (8CI)///293768_ALDRICH///SCHEMBL12677264///CHEBI:69445///CTK4G0503///HMS1741M02///ZINC409298///1-methyl-1h-pyrimidine-2,4-dione///2,3H)-Pyrimidinedione, 1-methyl-///GEO-01979///NSC-44432///ZINC00409298///2,4(1H,3H)-Pyrimidinedione,methyl-///AKOS001204335///MCULE-4954410074///VP50016///AK307490///AN-46578///HC210055///HE000443///HE177918///HE177919///SC-69827///ZB013928///1-Methyl-2,4(1H,3H)-pyrimidinedione #///1-methyl-1,3-dihydropyrimidine-2,4-dione///AB0113765///DB-053936///KB-160013///FT-0608099///EN300-23560///W-6320///2,4(1H,3H)-Pyrimidinedione, 1-methyl- (9CI)///A833314///I03-1542",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7013245,2697025.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.175273895263672, 1442.2674560546875), (53.003082275390625, 1956.56298828125), (53.039722442626953, 1651.1561279296875), (54.164470672607422, 1413.705810546875), (55.018611907958984, 9642.2568359375), (56.965568542480469, 1492.3045654296875), (62.015468597412109, 1448.8079833984375), (65.03607177734375, 2785.337646484375), (65.039451599121094, 84279.2734375), (66.568084716796875, 1572.281005859375), (70.434677124023438, 1580.208740234375), (74.247146606445312, 1471.249755859375), (86.006584167480469, 5975.0107421875), (86.221244812011719, 1634.591796875), (87.548789978027344, 1677.28369140625), (91.054893493652344, 4261.34130859375), (93.034141540527344, 25496.482421875), (93.07037353515625, 2602.7392578125), (95.049659729003906, 2166.31640625), (97.128929138183594, 1682.708251953125), (97.514793395996094, 2967.57763671875), (98.036613464355469, 10213.8623046875), (101.28504180908203, 1642.731201171875), (106.05018615722656, 2091.490478515625), (107.08592987060547, 3415.7197265625), (109.07701873779297, 2144.326904296875), (110.62474060058594, 1738.5018310546875), (111.04434204101562, 13189.2177734375), (121.02873992919922, 136586.109375), (121.03963470458984, 18268.775390625), (122.03205871582031, 2075.16796875), (124.4400634765625, 1677.3121337890625), (129.15328979492188, 2040.6107177734375), (130.06513977050781, 1697.6392822265625), (131.04969787597656, 2661.77978515625), (148.03904724121094, 2116.507080078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QAVYOWFNXMHVEL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000401434481528,"QAVYOWFNXMHVEL-UHFFFAOYSA-N",242,{"$nulls":3},"C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methylpyridazine-3,6-diol","InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N",0,1,0,79826,"http://pubchem.ncbi.nlm.nih.gov/compound/79826","MetAtlas","4-Methylpyridazine-3,6-diol///3,6-Dihydroxy-4-methylpyridazine///5754-18-7///4-Methyl-3,6-pyridazinediol///1,2-Dihydro-4-methyl-3,6-pyridazinedione///4-methyl-1,2-dihydropyridazine-3,6-dione///QAVYOWFNXMHVEL-UHFFFAOYSA-N///STK359432///4-Methyl-1,2-dihydro-pyridazine-3,6-dione///3,6-Pyridazinedione, 1,2-dihydro-4-methyl-///AC-907/30003041///3, 1,2-dihydro-4-methyl-///2-Butenedioic acid, cyclic hydrazide, (Z)-///NSC58527///ACMC-1AQJA///4-Methylmaleic hydrazide///AC1Q6CEH///Methylmaleic Acid Hydrazide///KSC495K0D///SCHEMBL344367///668141_ALDRICH///AC1L2Y86///SCHEMBL10722226///4-Methyl-3,6-pyridazinediol #///CTK3J5501///CTK8E1622///EBD27509///NSC48830///ZINC8616895///EINECS 227-276-7///ANW-45101///AR-1G3815///GEO-01105///NSC-48830///NSC-58527///RW2867///SBB079260///AKOS003397543///AKOS005258366///Pyridazine, 3,6-dihydroxy-4-methyl-///CD-1614///MCULE-6634066970///NE10852///PB15638///QC-2523///4-METHYL-3,6-DIHYDROXYPYRIDAZINE///AJ-57772///AK-59829///HE019858///HE130649///KB-28925///KB-98257///SY020308///AB0009648///AB1011571///AI3-62484///DB-028315///KB-242847///ST2405901///TC-072599///TL8007090///4CH-018250///FT-0688098///M2182///C-8000///W-200440///I14-10641///2-Butenedioic acid, 2-methyl-, cyclic hydrazide, (Z)-",null,242,{"$nulls":3},"C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methylpyridazine-3,6-diol","InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N",0,1,0,79826,"http://pubchem.ncbi.nlm.nih.gov/compound/79826","MetAtlas","4-Methylpyridazine-3,6-diol///3,6-Dihydroxy-4-methylpyridazine///5754-18-7///4-Methyl-3,6-pyridazinediol///1,2-Dihydro-4-methyl-3,6-pyridazinedione///4-methyl-1,2-dihydropyridazine-3,6-dione///QAVYOWFNXMHVEL-UHFFFAOYSA-N///STK359432///4-Methyl-1,2-dihydro-pyridazine-3,6-dione///3,6-Pyridazinedione, 1,2-dihydro-4-methyl-///AC-907/30003041///3, 1,2-dihydro-4-methyl-///2-Butenedioic acid, cyclic hydrazide, (Z)-///NSC58527///ACMC-1AQJA///4-Methylmaleic hydrazide///AC1Q6CEH///Methylmaleic Acid Hydrazide///KSC495K0D///SCHEMBL344367///668141_ALDRICH///AC1L2Y86///SCHEMBL10722226///4-Methyl-3,6-pyridazinediol #///CTK3J5501///CTK8E1622///EBD27509///NSC48830///ZINC8616895///EINECS 227-276-7///ANW-45101///AR-1G3815///GEO-01105///NSC-48830///NSC-58527///RW2867///SBB079260///AKOS003397543///AKOS005258366///Pyridazine, 3,6-dihydroxy-4-methyl-///CD-1614///MCULE-6634066970///NE10852///PB15638///QC-2523///4-METHYL-3,6-DIHYDROXYPYRIDAZINE///AJ-57772///AK-59829///HE019858///HE130649///KB-28925///KB-98257///SY020308///AB0009648///AB1011571///AI3-62484///DB-028315///KB-242847///ST2405901///TC-072599///TL8007090///4CH-018250///FT-0688098///M2182///C-8000///W-200440///I14-10641///2-Butenedioic acid, 2-methyl-, cyclic hydrazide, (Z)-",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7013245,2697025.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.175273895263672, 1442.2674560546875), (53.003082275390625, 1956.56298828125), (53.039722442626953, 1651.1561279296875), (54.164470672607422, 1413.705810546875), (55.018611907958984, 9642.2568359375), (56.965568542480469, 1492.3045654296875), (62.015468597412109, 1448.8079833984375), (65.03607177734375, 2785.337646484375), (65.039451599121094, 84279.2734375), (66.568084716796875, 1572.281005859375), (70.434677124023438, 1580.208740234375), (74.247146606445312, 1471.249755859375), (86.006584167480469, 5975.0107421875), (86.221244812011719, 1634.591796875), (87.548789978027344, 1677.28369140625), (91.054893493652344, 4261.34130859375), (93.034141540527344, 25496.482421875), (93.07037353515625, 2602.7392578125), (95.049659729003906, 2166.31640625), (97.128929138183594, 1682.708251953125), (97.514793395996094, 2967.57763671875), (98.036613464355469, 10213.8623046875), (101.28504180908203, 1642.731201171875), (106.05018615722656, 2091.490478515625), (107.08592987060547, 3415.7197265625), (109.07701873779297, 2144.326904296875), (110.62474060058594, 1738.5018310546875), (111.04434204101562, 13189.2177734375), (121.02873992919922, 136586.109375), (121.03963470458984, 18268.775390625), (122.03205871582031, 2075.16796875), (124.4400634765625, 1677.3121337890625), (129.15328979492188, 2040.6107177734375), (130.06513977050781, 1697.6392822265625), (131.04969787597656, 2661.77978515625), (148.03904724121094, 2116.507080078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WUJUYHMGDPTLMG-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.69064994912e-05,"d":"4.69E-05"},"WUJUYHMGDPTLMG-UHFFFAOYSA-N",137374,"CHEBI:70806","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70806","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-2-yl group.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9)","WUJUYHMGDPTLMG-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"2-(1H-Imidazol-2-yl)acetic acid","InChI=1S/C5H6N2O2/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9)","WUJUYHMGDPTLMG-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9)","WUJUYHMGDPTLMG-UHFFFAOYSA-N",0,1,0,17935379,"http://pubchem.ncbi.nlm.nih.gov/compound/17935379","chebi","2-(1H-Imidazol-2-yl)acetic acid///189502-92-9///1H-Imidazole-2-acetic acid///1H-imidazol-2-ylacetic acid///UNII-Y47072X58S///CHEBI:70806///CHEMBL1773936///2-Imidazoleacetic acid///Imidazole-2-acetic acid///imidazol-2-ylacetic acid///SCHEMBL360337///CHEMBL1789635///CTK1C1325///6377AD///9876AA///ANW-61911///BDBM50026407///STL454233///ZINC66348452///AKOS004117857///ACN-000320///Y47072X58S///AK-78075///BC237657///HE274658///QC-11612///SC-22264///DB-065694///KB-218930///TC-150656///4CH-004464///ST24039074///I14-13799",null,137374,"CHEBI:70806","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70806","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-2-yl group.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9)","WUJUYHMGDPTLMG-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"2-(1H-Imidazol-2-yl)acetic acid","InChI=1S/C5H6N2O2/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9)","WUJUYHMGDPTLMG-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9)","WUJUYHMGDPTLMG-UHFFFAOYSA-N",0,1,0,17935379,"http://pubchem.ncbi.nlm.nih.gov/compound/17935379","chebi","2-(1H-Imidazol-2-yl)acetic acid///189502-92-9///1H-Imidazole-2-acetic acid///1H-imidazol-2-ylacetic acid///UNII-Y47072X58S///CHEBI:70806///CHEMBL1773936///2-Imidazoleacetic acid///Imidazole-2-acetic acid///imidazol-2-ylacetic acid///SCHEMBL360337///CHEMBL1789635///CTK1C1325///6377AD///9876AA///ANW-61911///BDBM50026407///STL454233///ZINC66348452///AKOS004117857///ACN-000320///Y47072X58S///AK-78075///BC237657///HE274658///QC-11612///SC-22264///DB-065694///KB-218930///TC-150656///4CH-004464///ST24039074///I14-13799",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7013245,2697025.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.175273895263672, 1442.2674560546875), (53.003082275390625, 1956.56298828125), (53.039722442626953, 1651.1561279296875), (54.164470672607422, 1413.705810546875), (55.018611907958984, 9642.2568359375), (56.965568542480469, 1492.3045654296875), (62.015468597412109, 1448.8079833984375), (65.03607177734375, 2785.337646484375), (65.039451599121094, 84279.2734375), (66.568084716796875, 1572.281005859375), (70.434677124023438, 1580.208740234375), (74.247146606445312, 1471.249755859375), (86.006584167480469, 5975.0107421875), (86.221244812011719, 1634.591796875), (87.548789978027344, 1677.28369140625), (91.054893493652344, 4261.34130859375), (93.034141540527344, 25496.482421875), (93.07037353515625, 2602.7392578125), (95.049659729003906, 2166.31640625), (97.128929138183594, 1682.708251953125), (97.514793395996094, 2967.57763671875), (98.036613464355469, 10213.8623046875), (101.28504180908203, 1642.731201171875), (106.05018615722656, 2091.490478515625), (107.08592987060547, 3415.7197265625), (109.07701873779297, 2144.326904296875), (110.62474060058594, 1738.5018310546875), (111.04434204101562, 13189.2177734375), (121.02873992919922, 136586.109375), (121.03963470458984, 18268.775390625), (122.03205871582031, 2075.16796875), (124.4400634765625, 1677.3121337890625), (129.15328979492188, 2040.6107177734375), (130.06513977050781, 1697.6392822265625), (131.04969787597656, 2661.77978515625), (148.03904724121094, 2116.507080078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VPLZGVOSFFCKFC-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000240639307772,"VPLZGVOSFFCKFC-UHFFFAOYSA-N",129732,"CHEBI:74732","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74732","A pyrimidone that is uracil with a methyl group at position 3.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"3-Methyluracil","InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N",0,1,0,79066,"http://pubchem.ncbi.nlm.nih.gov/compound/79066","chebi///wikidata","3-Methyluracil///3-methylpyrimidine-2,4(1H,3H)-dione///608-34-4///Uracil, methyl-///3-methyl-1H-pyrimidine-2,4-dione///3-MeU///Methyl-2,4(1H,3H)-pyrimidinedione///2,4(1H,3H)-Pyrimidinedione, methyl-///3-methyl-2,4(1H,3H)-pyrimidinedione///2,4(1H,3H)-Pyrimidinedione, 3-methyl-///2(1H)-Pyrimidinone, 6-hydroxy-1-methyl-///AC-907/25014072///3-methyl-1,3-dihydropyrimidine-2,4-dione///3-methyl uracil///[3H]-Methyluracil///AC1L2WKY///AC1Q6CT9///SCHEMBL40761///M6631_SIGMA///SCHEMBL13242249///CHEBI:74732///CTK1I0040///CTK5B2314///2,4-Dihydroxy-3-methylpyrimidine///VPLZGVOSFFCKFC-UHFFFAOYSA-N///NSC45626///ZINC8765763///2,3H)-Pyrimidinedione, 3-methyl-///AR-1F4581///MFCD00038014///NSC 45626///NSC-45626///SBB004255///ZINC08765763///AKOS002304012///AKOS003348643///MCULE-5392412214///2,4(1H,3H)-Pyrimidinedione,3-methyl-///AJ-59255///AK154827///HE029055///HE196640///HE211126///KB-32654///LS-158699///FT-0692244///ST45025089///2,4(1H,3H)-Pyrimidinedione, 3-methyl- (9CI)///W-203272///InChI=1/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9",null,129732,"CHEBI:74732","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74732","A pyrimidone that is uracil with a methyl group at position 3.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"3-Methyluracil","InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N",0,1,0,79066,"http://pubchem.ncbi.nlm.nih.gov/compound/79066","chebi///wikidata","3-Methyluracil///3-methylpyrimidine-2,4(1H,3H)-dione///608-34-4///Uracil, methyl-///3-methyl-1H-pyrimidine-2,4-dione///3-MeU///Methyl-2,4(1H,3H)-pyrimidinedione///2,4(1H,3H)-Pyrimidinedione, methyl-///3-methyl-2,4(1H,3H)-pyrimidinedione///2,4(1H,3H)-Pyrimidinedione, 3-methyl-///2(1H)-Pyrimidinone, 6-hydroxy-1-methyl-///AC-907/25014072///3-methyl-1,3-dihydropyrimidine-2,4-dione///3-methyl uracil///[3H]-Methyluracil///AC1L2WKY///AC1Q6CT9///SCHEMBL40761///M6631_SIGMA///SCHEMBL13242249///CHEBI:74732///CTK1I0040///CTK5B2314///2,4-Dihydroxy-3-methylpyrimidine///VPLZGVOSFFCKFC-UHFFFAOYSA-N///NSC45626///ZINC8765763///2,3H)-Pyrimidinedione, 3-methyl-///AR-1F4581///MFCD00038014///NSC 45626///NSC-45626///SBB004255///ZINC08765763///AKOS002304012///AKOS003348643///MCULE-5392412214///2,4(1H,3H)-Pyrimidinedione,3-methyl-///AJ-59255///AK154827///HE029055///HE196640///HE211126///KB-32654///LS-158699///FT-0692244///ST45025089///2,4(1H,3H)-Pyrimidinedione, 3-methyl- (9CI)///W-203272///InChI=1/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
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(74.247146606445312, 1471.249755859375), (86.006584167480469, 5975.0107421875), (86.221244812011719, 1634.591796875), (87.548789978027344, 1677.28369140625), (91.054893493652344, 4261.34130859375), (93.034141540527344, 25496.482421875), (93.07037353515625, 2602.7392578125), (95.049659729003906, 2166.31640625), (97.128929138183594, 1682.708251953125), (97.514793395996094, 2967.57763671875), (98.036613464355469, 10213.8623046875), (101.28504180908203, 1642.731201171875), (106.05018615722656, 2091.490478515625), (107.08592987060547, 3415.7197265625), (109.07701873779297, 2144.326904296875), (110.62474060058594, 1738.5018310546875), (111.04434204101562, 13189.2177734375), (121.02873992919922, 136586.109375), (121.03963470458984, 18268.775390625), (122.03205871582031, 2075.16796875), (124.4400634765625, 1677.3121337890625), (129.15328979492188, 2040.6107177734375), (130.06513977050781, 1697.6392822265625), (131.04969787597656, 2661.77978515625), (148.03904724121094, 2116.507080078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WSMQKESQZFQMFW-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000478152774505,"WSMQKESQZFQMFW-UHFFFAOYSA-N",136805,"CHEBI:74739","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74739","A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 5 and 3 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"5-Methyl-1H-pyrazole-3-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N",0,1,0,9822,"http://pubchem.ncbi.nlm.nih.gov/compound/9822","chebi","5-Methyl-1H-pyrazole-3-carboxylic acid///402-61-9///3-methyl-1H-pyrazole-5-carboxylic acid///696-22-0///5-METHYLPYRAZOLE-3-CARBOXYLIC ACID///3-Methylpyrazole-5-carboxylic acid///5-Methyl-2H-pyrazole-3-carboxylic acid///5-methylpyrazole-3-carboxylicacid///Pyrazole-3-carboxylic acid, 5-methyl-///1H-Pyrazole-3-carboxylicacid, 5-methyl-///CHEMBL391574///CHEBI:74739///WSMQKESQZFQMFW-UHFFFAOYSA-N///5-Methyl-2H-pyrazole-3-carboxylicacid///BRN 0002906///3-METHYL-1H-PYRAZOLE-5-CARBOXYLICACID///U 19425///F2120-0002///644927_ALDRICH///InChI=1/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9///PubChem7842///AC1L1TWG///AC1Q5UGY///5-methyl-3-carboxyl-pyrazole///KSC236G1N///SCHEMBL220072///AC1Q2H92///ARONIS001555///UNII-U71778T48T///CTK1D6316///CTK8D4155///3-Carboxy-5-methyl-1H-pyrazole///NSC1408///BB_SC-1241///3-Methyl-5-Pyrazolecarboxylic Acid///ACN-P001119///ACT03800///ALBB-006653///NSC-1408///ZINC3982495///ANW-50811///AR-1G0261///BBL008120///BDBM50211362///CL3431///HTS000463///MFCD00090754///MFCD00462235///SBB019482///STK012600",null,136805,"CHEBI:74739","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74739","A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 5 and 3 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"5-Methyl-1H-pyrazole-3-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N",0,1,0,9822,"http://pubchem.ncbi.nlm.nih.gov/compound/9822","chebi","5-Methyl-1H-pyrazole-3-carboxylic acid///402-61-9///3-methyl-1H-pyrazole-5-carboxylic acid///696-22-0///5-METHYLPYRAZOLE-3-CARBOXYLIC ACID///3-Methylpyrazole-5-carboxylic acid///5-Methyl-2H-pyrazole-3-carboxylic acid///5-methylpyrazole-3-carboxylicacid///Pyrazole-3-carboxylic acid, 5-methyl-///1H-Pyrazole-3-carboxylicacid, 5-methyl-///CHEMBL391574///CHEBI:74739///WSMQKESQZFQMFW-UHFFFAOYSA-N///5-Methyl-2H-pyrazole-3-carboxylicacid///BRN 0002906///3-METHYL-1H-PYRAZOLE-5-CARBOXYLICACID///U 19425///F2120-0002///644927_ALDRICH///InChI=1/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9///PubChem7842///AC1L1TWG///AC1Q5UGY///5-methyl-3-carboxyl-pyrazole///KSC236G1N///SCHEMBL220072///AC1Q2H92///ARONIS001555///UNII-U71778T48T///CTK1D6316///CTK8D4155///3-Carboxy-5-methyl-1H-pyrazole///NSC1408///BB_SC-1241///3-Methyl-5-Pyrazolecarboxylic Acid///ACN-P001119///ACT03800///ALBB-006653///NSC-1408///ZINC3982495///ANW-50811///AR-1G0261///BBL008120///BDBM50211362///CL3431///HTS000463///MFCD00090754///MFCD00462235///SBB019482///STK012600",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7013245,2697025.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.175273895263672, 1442.2674560546875), (53.003082275390625, 1956.56298828125), (53.039722442626953, 1651.1561279296875), (54.164470672607422, 1413.705810546875), (55.018611907958984, 9642.2568359375), (56.965568542480469, 1492.3045654296875), (62.015468597412109, 1448.8079833984375), (65.03607177734375, 2785.337646484375), (65.039451599121094, 84279.2734375), (66.568084716796875, 1572.281005859375), (70.434677124023438, 1580.208740234375), (74.247146606445312, 1471.249755859375), (86.006584167480469, 5975.0107421875), (86.221244812011719, 1634.591796875), (87.548789978027344, 1677.28369140625), (91.054893493652344, 4261.34130859375), (93.034141540527344, 25496.482421875), (93.07037353515625, 2602.7392578125), (95.049659729003906, 2166.31640625), (97.128929138183594, 1682.708251953125), (97.514793395996094, 2967.57763671875), (98.036613464355469, 10213.8623046875), (101.28504180908203, 1642.731201171875), (106.05018615722656, 2091.490478515625), (107.08592987060547, 3415.7197265625), (109.07701873779297, 2144.326904296875), (110.62474060058594, 1738.5018310546875), (111.04434204101562, 13189.2177734375), (121.02873992919922, 136586.109375), (121.03963470458984, 18268.775390625), (122.03205871582031, 2075.16796875), (124.4400634765625, 1677.3121337890625), (129.15328979492188, 2040.6107177734375), (130.06513977050781, 1697.6392822265625), (131.04969787597656, 2661.77978515625), (148.03904724121094, 2116.507080078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YBFIKNNFQIBIQZ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.30130960446e-05,"d":"5.30E-05"},"YBFIKNNFQIBIQZ-UHFFFAOYSA-N",145739,"CHEBI:74738","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74738","A member of the class of pyrazoles that is  N-methylpyrazole substituted by a carboxy group at position 3.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-Methyl-1H-pyrazole-3-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N",0,1,0,573176,"http://pubchem.ncbi.nlm.nih.gov/compound/573176","chebi","1-Methyl-1H-pyrazole-3-carboxylic acid///25016-20-0///1-methylpyrazole-3-carboxylic acid///1H-Pyrazole-3-carboxylic acid, 1-methyl-///3-Carboxy-1-methyl-1H-pyrazole///YBFIKNNFQIBIQZ-UHFFFAOYSA-N///n-methylpyrazole-3-carboxylic acid///BAS 10157042///ZERO/005517///zlchem 1152///AC1LCAYY///ACMC-209ggi///AC1Q3YVX///AC1Q5UGS///SCHEMBL263713///CHEBI:74738///CTK1A1356///ZLD0621///BB_SC-6189///ACN-P000886///ACT07621///ALBB-004719///ZINC1088696///ANW-25600///AR-1K7799///BBL013088///MFCD00464254///SBB000008///STK315907///AKOS000304127///CM-1601///CS18190///MCULE-3162926527///PB29090///PS-4011///Pyrazole-3-carboxylic acid, 1-methyl-///RP00803///TRA0078542///1H-Pyrazole-3-carboxylicacid, 1-methyl-///AJ-25015///AK-79303///HE025343///HE178285///KB-12790///SC-48405///ST044226///SY005921///1-Methyl-1h-4-pyrazole-3-carboxylic acid///1-Methyl-1H-pyrazole-3-carboxylic acid #///AB0003905",null,145739,"CHEBI:74738","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74738","A member of the class of pyrazoles that is  N-methylpyrazole substituted by a carboxy group at position 3.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-Methyl-1H-pyrazole-3-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N",0,1,0,573176,"http://pubchem.ncbi.nlm.nih.gov/compound/573176","chebi","1-Methyl-1H-pyrazole-3-carboxylic acid///25016-20-0///1-methylpyrazole-3-carboxylic acid///1H-Pyrazole-3-carboxylic acid, 1-methyl-///3-Carboxy-1-methyl-1H-pyrazole///YBFIKNNFQIBIQZ-UHFFFAOYSA-N///n-methylpyrazole-3-carboxylic acid///BAS 10157042///ZERO/005517///zlchem 1152///AC1LCAYY///ACMC-209ggi///AC1Q3YVX///AC1Q5UGS///SCHEMBL263713///CHEBI:74738///CTK1A1356///ZLD0621///BB_SC-6189///ACN-P000886///ACT07621///ALBB-004719///ZINC1088696///ANW-25600///AR-1K7799///BBL013088///MFCD00464254///SBB000008///STK315907///AKOS000304127///CM-1601///CS18190///MCULE-3162926527///PB29090///PS-4011///Pyrazole-3-carboxylic acid, 1-methyl-///RP00803///TRA0078542///1H-Pyrazole-3-carboxylicacid, 1-methyl-///AJ-25015///AK-79303///HE025343///HE178285///KB-12790///SC-48405///ST044226///SY005921///1-Methyl-1h-4-pyrazole-3-carboxylic acid///1-Methyl-1H-pyrazole-3-carboxylic acid #///AB0003905",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7013245,2697025.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.175273895263672, 1442.2674560546875), (53.003082275390625, 1956.56298828125), (53.039722442626953, 1651.1561279296875), (54.164470672607422, 1413.705810546875), (55.018611907958984, 9642.2568359375), (56.965568542480469, 1492.3045654296875), (62.015468597412109, 1448.8079833984375), (65.03607177734375, 2785.337646484375), (65.039451599121094, 84279.2734375), (66.568084716796875, 1572.281005859375), (70.434677124023438, 1580.208740234375), (74.247146606445312, 1471.249755859375), (86.006584167480469, 5975.0107421875), (86.221244812011719, 1634.591796875), (87.548789978027344, 1677.28369140625), (91.054893493652344, 4261.34130859375), (93.034141540527344, 25496.482421875), (93.07037353515625, 2602.7392578125), (95.049659729003906, 2166.31640625), (97.128929138183594, 1682.708251953125), (97.514793395996094, 2967.57763671875), (98.036613464355469, 10213.8623046875), (101.28504180908203, 1642.731201171875), (106.05018615722656, 2091.490478515625), (107.08592987060547, 3415.7197265625), (109.07701873779297, 2144.326904296875), (110.62474060058594, 1738.5018310546875), (111.04434204101562, 13189.2177734375), (121.02873992919922, 136586.109375), (121.03963470458984, 18268.775390625), (122.03205871582031, 2075.16796875), (124.4400634765625, 1677.3121337890625), (129.15328979492188, 2040.6107177734375), (130.06513977050781, 1697.6392822265625), (131.04969787597656, 2661.77978515625), (148.03904724121094, 2116.507080078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RMEAVYUMFHJQAD-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.72812272347E-5,"d":"4.73E-05"},"RMEAVYUMFHJQAD-UHFFFAOYSA-N",107848,"CHEBI:43615","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:43615","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by a 2H-imidazol-4-yl group.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)","RMEAVYUMFHJQAD-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"2h-Imidazol-4-Ylacetic Acid","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)","RMEAVYUMFHJQAD-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)","RMEAVYUMFHJQAD-UHFFFAOYSA-N",0,1,0,49867164,"http://pubchem.ncbi.nlm.nih.gov/compound/49867164","chebi","2h-Imidazol-4-Ylacetic Acid///2-(2H-imidazol-4-yl)ethanoic acid///CHEBI:43615",null,107848,"CHEBI:43615","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:43615","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by a 2H-imidazol-4-yl group.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)","RMEAVYUMFHJQAD-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"2h-Imidazol-4-Ylacetic Acid","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)","RMEAVYUMFHJQAD-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)","RMEAVYUMFHJQAD-UHFFFAOYSA-N",0,1,0,49867164,"http://pubchem.ncbi.nlm.nih.gov/compound/49867164","chebi","2h-Imidazol-4-Ylacetic Acid///2-(2H-imidazol-4-yl)ethanoic acid///CHEBI:43615",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6940006,1668135.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018768310546875, 3278.2041015625), (55.728515625, 1530.7523193359375), (56.965557098388672, 1872.13525390625), (64.083786010742188, 1648.3970947265625), (64.106307983398438, 1564.960693359375), (65.039543151855469, 51382.29296875), (66.042716979980469, 2528.589111328125), (67.935661315917969, 2612.04638671875), (79.379806518554688, 1401.0418701171875), (85.332496643066406, 1768.4879150390625), (86.007087707519531, 3008.825439453125), (91.162895202636719, 1623.5853271484375), (93.0341796875, 14501.5078125), (93.070663452148438, 1966.0631103515625), (98.036888122558594, 2854.9296875), (103.05465698242188, 2864.314208984375), (108.90426635742188, 1806.3759765625), (111.04457092285156, 3301.02783203125), (111.11537933349609, 1611.2840576171875), (111.96915435791016, 1958.508544921875), (121.02883148193359, 72460.875), (121.03964233398438, 8900.4375), (131.04965209960938, 1816.399169921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_LGRFSURHDFAFJT-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0106797438759,"LGRFSURHDFAFJT-UHFFFAOYSA-N",67476,"CHEBI:36605","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36605","The cyclic dicarboxylic anhydride that is the anhydride of phthalic acid.","C8H4O3",{"$nulls":3},"InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",{"$nulls":6},148.016043988,"PHTHALIC ANHYDRIDE","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",0,1,0,6811,"http://pubchem.ncbi.nlm.nih.gov/compound/6811","chebi///wikidata","PHTHALIC ANHYDRIDE///Isobenzofuran-1,3-dione///1,3-Isobenzofurandione///85-44-9///1,3-Dioxophthalan///1,3-Phthalandione///2-Benzofuran-1,3-dione///Phthalsaeureanhydrid///Phthalic acid anhydride///o-Phthalic acid anhydride///Phthalandione///Retarder esen///Retarder AK///Retarder PD///Vulkalent B/C///ESEN///1,2-Benzenedicarboxylic acid anhydride///Anidride ftalica///Ftaalzuuranhydride///Ftalowy bezwodnik///Anhydride phtalique///1,2-Benzenedicarboxylic anhydride///Ftalanhydrid///phtalic anhydride///Vulkalent B///NCI-C03601///Wiltrol P///RCRA waste number U190///TGL 6525///Ftalanhydrid [Czech]///CHEBI:36605///Anhydrid kyseliny ftalove///NSC 10431///Ftaalzuuranhydride [Dutch]///RCRA waste no. U190///UNII-UVL263I5BJ///1,3-dihydro-2-benzofuran-1,3-dione///Anidride ftalica [Italian]///Ftalowy bezwodnik [Polish]///Phthalic anhydride (molten)///Anhydride phtalique [French]///Isobenzofuran, 1,3-dihydro-1,3-dioxo-///Phthalsaeureanhydrid [German]///CCRIS 519///1,3-Isobenzofurandione,oxidized///HSDB 4012///Anhydrid kyseliny ftalove [Czech]///LGRFSURHDFAFJT-UHFFFAOYSA-N///EINECS 201-607-5///UN2214",null,67476,"CHEBI:36605","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36605","The cyclic dicarboxylic anhydride that is the anhydride of phthalic acid.","C8H4O3",{"$nulls":3},"InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",{"$nulls":6},148.016043988,"PHTHALIC ANHYDRIDE","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",0,1,0,6811,"http://pubchem.ncbi.nlm.nih.gov/compound/6811","chebi///wikidata","PHTHALIC ANHYDRIDE///Isobenzofuran-1,3-dione///1,3-Isobenzofurandione///85-44-9///1,3-Dioxophthalan///1,3-Phthalandione///2-Benzofuran-1,3-dione///Phthalsaeureanhydrid///Phthalic acid anhydride///o-Phthalic acid anhydride///Phthalandione///Retarder esen///Retarder AK///Retarder PD///Vulkalent B/C///ESEN///1,2-Benzenedicarboxylic acid anhydride///Anidride ftalica///Ftaalzuuranhydride///Ftalowy bezwodnik///Anhydride phtalique///1,2-Benzenedicarboxylic anhydride///Ftalanhydrid///phtalic anhydride///Vulkalent B///NCI-C03601///Wiltrol P///RCRA waste number U190///TGL 6525///Ftalanhydrid [Czech]///CHEBI:36605///Anhydrid kyseliny ftalove///NSC 10431///Ftaalzuuranhydride [Dutch]///RCRA waste no. U190///UNII-UVL263I5BJ///1,3-dihydro-2-benzofuran-1,3-dione///Anidride ftalica [Italian]///Ftalowy bezwodnik [Polish]///Phthalic anhydride (molten)///Anhydride phtalique [French]///Isobenzofuran, 1,3-dihydro-1,3-dioxo-///Phthalsaeureanhydrid [German]///CCRIS 519///1,3-Isobenzofurandione,oxidized///HSDB 4012///Anhydrid kyseliny ftalove [Czech]///LGRFSURHDFAFJT-UHFFFAOYSA-N///EINECS 201-607-5///UN2214",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6940006,1668135.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018768310546875, 3278.2041015625), (55.728515625, 1530.7523193359375), (56.965557098388672, 1872.13525390625), (64.083786010742188, 1648.3970947265625), (64.106307983398438, 1564.960693359375), (65.039543151855469, 51382.29296875), (66.042716979980469, 2528.589111328125), (67.935661315917969, 2612.04638671875), (79.379806518554688, 1401.0418701171875), (85.332496643066406, 1768.4879150390625), (86.007087707519531, 3008.825439453125), (91.162895202636719, 1623.5853271484375), (93.0341796875, 14501.5078125), (93.070663452148438, 1966.0631103515625), (98.036888122558594, 2854.9296875), (103.05465698242188, 2864.314208984375), (108.90426635742188, 1806.3759765625), (111.04457092285156, 3301.02783203125), (111.11537933349609, 1611.2840576171875), (111.96915435791016, 1958.508544921875), (121.02883148193359, 72460.875), (121.03964233398438, 8900.4375), (131.04965209960938, 1816.399169921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SXFSQZDSUWACKX-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.45542917455e-05,"d":"4.46E-05"},"SXFSQZDSUWACKX-UHFFFAOYSA-N",117219,"CHEBI:16723///CHEBI:33574","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16723///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33574","A 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase.///The 2-oxo monocarboxylic acid anion derived from 4-methylthio-2-oxobutanoic acid. The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase.","C5H8O3S","HMDB01553","http://www.hmdb.ca/metabolites/HMDB01553",null,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",null,"C01180","http://www.genome.jp/dbget-bin/www_bget?C01180","LMFA01060170","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060170","CPD-479",148.019415116,"4-Methylthio-2-oxobutanoic acid","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",0,1,0,473,"http://pubchem.ncbi.nlm.nih.gov/compound/473","chebi///lipidmaps///metacyc///hmdb","4-Methylthio-2-oxobutanoic acid///4-methylthio-2-oxobutanoate///2-keto-4-methylthiobutyric acid///Methylthiobutyric acid///2-oxo-4-methylthiobutanoate///KMTB///ketomethiobutyric acid///2-oxo-4-methylthiobutanoic acid///583-92-6///alpha-Oxo-gamma-methylthiobutyric acid///4-(Methylsulfanyl)-2-oxobutanoic acid///Butanoic acid, 4-(methylthio)-2-oxo-///4-methylthio-2-ketobutanoate///2-oxo-4-methylthio-butanoic acid///2-oxomethionine///alpha-Oxomethionine///alpha-Ketomethionine///KMT///2-Ketothiomethylbutyric acid///gamma-Methiol-keto-butyric acid///S-Methyl-alpha-ketobutyric acid///2-Oxo-4-thiomethylbutyric acid///4-Methylthio-2-ketobutyric acid///2-Keto-4-methylthiobutanoic acid///4-(Methylthio)-2-oxobutanoic acid///AC1Q5RHU///AC1L19BD///alpha-Keto-methiolbutyric acid///SCHEMBL126896///CHEBI:33574///CTK5A8242///HMDB01553///4-Methylthio-2-ketobutanoic acid///SXFSQZDSUWACKX-UHFFFAOYSA-N///2-oxo-4-(methylthio)butyric acid///4-(Methylthio)-2-oxobutyric acid///BDBM154571///4-Methylmercapto-2-oxobutyric acid///4-methylsulfanyl-2-oxo-butanoicacid///4-methylsulfanyl-2-oxobutanoic acid///ZINC1532883///4-(methylthio)-2-oxo-butanoic acid///AR-1I1082///Butanoic acid, 4-methylthio-2-oxo-///LMFA01060170///UNII-286060413U///4-methylsulfanyl-2-oxo-butanoic acid///AKOS006222790///Butanoic acid,4-(methylthio)-2-oxo-///Butyric acid, 4-(methylthio)-2-oxo-",null,117219,"CHEBI:16723///CHEBI:33574","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16723///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33574","A 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase.///The 2-oxo monocarboxylic acid anion derived from 4-methylthio-2-oxobutanoic acid. The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase.","C5H8O3S","HMDB01553","http://www.hmdb.ca/metabolites/HMDB01553",null,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",null,"C01180","http://www.genome.jp/dbget-bin/www_bget?C01180","LMFA01060170","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060170","CPD-479",148.019415116,"4-Methylthio-2-oxobutanoic acid","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",0,1,0,473,"http://pubchem.ncbi.nlm.nih.gov/compound/473","chebi///lipidmaps///metacyc///hmdb","4-Methylthio-2-oxobutanoic acid///4-methylthio-2-oxobutanoate///2-keto-4-methylthiobutyric acid///Methylthiobutyric acid///2-oxo-4-methylthiobutanoate///KMTB///ketomethiobutyric acid///2-oxo-4-methylthiobutanoic acid///583-92-6///alpha-Oxo-gamma-methylthiobutyric acid///4-(Methylsulfanyl)-2-oxobutanoic acid///Butanoic acid, 4-(methylthio)-2-oxo-///4-methylthio-2-ketobutanoate///2-oxo-4-methylthio-butanoic acid///2-oxomethionine///alpha-Oxomethionine///alpha-Ketomethionine///KMT///2-Ketothiomethylbutyric acid///gamma-Methiol-keto-butyric acid///S-Methyl-alpha-ketobutyric acid///2-Oxo-4-thiomethylbutyric acid///4-Methylthio-2-ketobutyric acid///2-Keto-4-methylthiobutanoic acid///4-(Methylthio)-2-oxobutanoic acid///AC1Q5RHU///AC1L19BD///alpha-Keto-methiolbutyric acid///SCHEMBL126896///CHEBI:33574///CTK5A8242///HMDB01553///4-Methylthio-2-ketobutanoic acid///SXFSQZDSUWACKX-UHFFFAOYSA-N///2-oxo-4-(methylthio)butyric acid///4-(Methylthio)-2-oxobutyric acid///BDBM154571///4-Methylmercapto-2-oxobutyric acid///4-methylsulfanyl-2-oxo-butanoicacid///4-methylsulfanyl-2-oxobutanoic acid///ZINC1532883///4-(methylthio)-2-oxo-butanoic acid///AR-1I1082///Butanoic acid, 4-methylthio-2-oxo-///LMFA01060170///UNII-286060413U///4-methylsulfanyl-2-oxo-butanoic acid///AKOS006222790///Butanoic acid,4-(methylthio)-2-oxo-///Butyric acid, 4-(methylthio)-2-oxo-",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6940006,1668135.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018768310546875, 3278.2041015625), (55.728515625, 1530.7523193359375), (56.965557098388672, 1872.13525390625), (64.083786010742188, 1648.3970947265625), (64.106307983398438, 1564.960693359375), (65.039543151855469, 51382.29296875), (66.042716979980469, 2528.589111328125), (67.935661315917969, 2612.04638671875), (79.379806518554688, 1401.0418701171875), (85.332496643066406, 1768.4879150390625), (86.007087707519531, 3008.825439453125), (91.162895202636719, 1623.5853271484375), (93.0341796875, 14501.5078125), (93.070663452148438, 1966.0631103515625), (98.036888122558594, 2854.9296875), (103.05465698242188, 2864.314208984375), (108.90426635742188, 1806.3759765625), (111.04457092285156, 3301.02783203125), (111.11537933349609, 1611.2840576171875), (111.96915435791016, 1958.508544921875), (121.02883148193359, 72460.875), (121.03964233398438, 8900.4375), (131.04965209960938, 1816.399169921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_FUHQFAMVYDIUKL-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000271539169583,"FUHQFAMVYDIUKL-UHFFFAOYSA-N",31746,{"$nulls":3},"C2H4N4O4",{"$nulls":3},"InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N",{"$nulls":6},148.023254608,"1,1-Diamino-2,2-dinitroethylene","InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N","InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N",0,1,0,536770,"http://pubchem.ncbi.nlm.nih.gov/compound/536770","wikidata","1,1-Diamino-2,2-dinitroethylene///FOX-7///dade///2,2-dinitroethene-1,1-diamine///FOX7///UNII-3B2KYV7C3F///145250-81-3///FUHQFAMVYDIUKL-UHFFFAOYSA-N///ST038194///ZERO/001524///DADNE///AC1LBJB7///dinitroethene-1,1-diamine///3B2KYV7C3F///Ex050///SCHEMBL719016///AC1Q28F7///1,1-diamino-2,2-dinitroethene///2,2-Dinitro-1,1-ethenediamine///AR-1I3445///SBB012622///STK765190///ZINC19324383///2,2-Dinitro-1,1-ethylenediamine #///Ethene-1,1-diamine, 2,2-dinitro-///AKOS005616385///MCULE-7753479372///OR039784///OR221860///TL8001000///3B1-001371",null,31746,{"$nulls":3},"C2H4N4O4",{"$nulls":3},"InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N",{"$nulls":6},148.023254608,"1,1-Diamino-2,2-dinitroethylene","InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N","InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N",0,1,0,536770,"http://pubchem.ncbi.nlm.nih.gov/compound/536770","wikidata","1,1-Diamino-2,2-dinitroethylene///FOX-7///dade///2,2-dinitroethene-1,1-diamine///FOX7///UNII-3B2KYV7C3F///145250-81-3///FUHQFAMVYDIUKL-UHFFFAOYSA-N///ST038194///ZERO/001524///DADNE///AC1LBJB7///dinitroethene-1,1-diamine///3B2KYV7C3F///Ex050///SCHEMBL719016///AC1Q28F7///1,1-diamino-2,2-dinitroethene///2,2-Dinitro-1,1-ethenediamine///AR-1I3445///SBB012622///STK765190///ZINC19324383///2,2-Dinitro-1,1-ethylenediamine #///Ethene-1,1-diamine, 2,2-dinitro-///AKOS005616385///MCULE-7753479372///OR039784///OR221860///TL8001000///3B1-001371",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6940006,1668135.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018768310546875, 3278.2041015625), (55.728515625, 1530.7523193359375), (56.965557098388672, 1872.13525390625), (64.083786010742188, 1648.3970947265625), (64.106307983398438, 1564.960693359375), (65.039543151855469, 51382.29296875), (66.042716979980469, 2528.589111328125), (67.935661315917969, 2612.04638671875), (79.379806518554688, 1401.0418701171875), (85.332496643066406, 1768.4879150390625), (86.007087707519531, 3008.825439453125), (91.162895202636719, 1623.5853271484375), (93.0341796875, 14501.5078125), (93.070663452148438, 1966.0631103515625), (98.036888122558594, 2854.9296875), (103.05465698242188, 2864.314208984375), (108.90426635742188, 1806.3759765625), (111.04457092285156, 3301.02783203125), (111.11537933349609, 1611.2840576171875), (111.96915435791016, 1958.508544921875), (121.02883148193359, 72460.875), (121.03964233398438, 8900.4375), (131.04965209960938, 1816.399169921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RIYPSXBGLXRZNJ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.24039782453E-4,"RIYPSXBGLXRZNJ-UHFFFAOYSA-N",107039,{"$nulls":3},"C3H8FO2P",{"$nulls":3},"InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",{"$nulls":6},126.024594346,"Ethyl methylphosphonofluoridate","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",0,1,0,160541,"http://pubchem.ncbi.nlm.nih.gov/compound/160541","wikidata","Ethyl methylphosphonofluoridate///Phoshonofluoridic acid, methyl-, ethyl ester///673-97-2///AC1L4NSX///AC1Q4OW0///Ethyl methyl phosphonofluoridate///SCHEMBL4811097///Methylethoxyfluorophosphine oxide///o-ethyl methylphosphonofluoridate///CTK5C6119///Ethyl methylphosphonofluoridoate #///RIYPSXBGLXRZNJ-UHFFFAOYSA-N///AR-1I9803///AR-1I9804///1-[fluoro(methyl)phosphoryl]oxyethane///AKOS006275979///OR325060///Phosphonofluoridic acid, methyl-, ethyl ester///Phosphonofluoridicacid, P-methyl-, ethyl ester///METHYLPHOSPHONIC ACID ETHYL ESTER FLUORIDE///Phosphonofluoridic acid, P-methyl-, ethyl ester///Methylphoshonic acid, fluoroanhydride-, ethyl ester",null,107039,{"$nulls":3},"C3H8FO2P",{"$nulls":3},"InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",{"$nulls":6},126.024594346,"Ethyl methylphosphonofluoridate","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",0,1,0,160541,"http://pubchem.ncbi.nlm.nih.gov/compound/160541","wikidata","Ethyl methylphosphonofluoridate///Phoshonofluoridic acid, methyl-, ethyl ester///673-97-2///AC1L4NSX///AC1Q4OW0///Ethyl methyl phosphonofluoridate///SCHEMBL4811097///Methylethoxyfluorophosphine oxide///o-ethyl methylphosphonofluoridate///CTK5C6119///Ethyl methylphosphonofluoridoate #///RIYPSXBGLXRZNJ-UHFFFAOYSA-N///AR-1I9803///AR-1I9804///1-[fluoro(methyl)phosphoryl]oxyethane///AKOS006275979///OR325060///Phosphonofluoridic acid, methyl-, ethyl ester///Phosphonofluoridicacid, P-methyl-, ethyl ester///METHYLPHOSPHONIC ACID ETHYL ESTER FLUORIDE///Phosphonofluoridic acid, P-methyl-, ethyl ester///Methylphoshonic acid, fluoroanhydride-, ethyl ester",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6940006,1668135.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018768310546875, 3278.2041015625), (55.728515625, 1530.7523193359375), (56.965557098388672, 1872.13525390625), (64.083786010742188, 1648.3970947265625), (64.106307983398438, 1564.960693359375), (65.039543151855469, 51382.29296875), (66.042716979980469, 2528.589111328125), (67.935661315917969, 2612.04638671875), (79.379806518554688, 1401.0418701171875), (85.332496643066406, 1768.4879150390625), (86.007087707519531, 3008.825439453125), (91.162895202636719, 1623.5853271484375), (93.0341796875, 14501.5078125), (93.070663452148438, 1966.0631103515625), (98.036888122558594, 2854.9296875), (103.05465698242188, 2864.314208984375), (108.90426635742188, 1806.3759765625), (111.04457092285156, 3301.02783203125), (111.11537933349609, 1611.2840576171875), (111.96915435791016, 1958.508544921875), (121.02883148193359, 72460.875), (121.03964233398438, 8900.4375), (131.04965209960938, 1816.399169921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KBPBOWBQRUXMFV-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000430125901315,"KBPBOWBQRUXMFV-UHFFFAOYSA-N",59822,{"$nulls":3},"C5H6N2S","HMDB33152","http://www.hmdb.ca/metabolites/HMDB33152",null,"InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",{"$nulls":6},126.025169192,"2-(Methylthio)pyrazine","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",0,1,0,519907,"http://pubchem.ncbi.nlm.nih.gov/compound/519907","hmdb","2-(Methylthio)pyrazine///2-Methylthiopyrazine///21948-70-9///Pyrazine, (methylthio)-///Methyl pyrazinyl sulfide///2-(Methylsulfanyl)pyrazine///(Methylthio)pyrazine///2-methylsulfanylpyrazine///Pyrazinyl methyl sulfide///2-Methylsulfanyl-pyrazine///Pyrazine, 2-(methylthio)-///UNII-R1C97E3A4F///KBPBOWBQRUXMFV-UHFFFAOYSA-N///ST51016189///ZINC00156980///2-methylthio pyrazine///PubChem8604///pyrazinylmethyl sulfide///AC1LATAZ///ACMC-1CBWJ///2-(methylmercapto)pyrazine///DSSTox_CID_27491///DSSTox_RID_82379///DSSTox_GSID_47491///KSC497E2P///CHEMBL94743///W323101_ALDRICH///R1C97E3A4F///SCHEMBL1617422///Jsp004457///CTK3J7227///ZINC156980///ACT01756///Tox21_302534///ANW-24636///CM0172///AKOS006221647///AM84779///MCULE-8176474573///TRA-0183728///NCGC00256645-01///AJ-13930///AK-41535///AN-17895///BR-41535///CJ-01567///HE000458///KB-66992///L313///ZB006497///CAS-21948-70-9///DB-045731///ST2404506///TR-010293///FT-0608839///M1821///S-1938///A815774///I09-0076///Q-100274",null,59822,{"$nulls":3},"C5H6N2S","HMDB33152","http://www.hmdb.ca/metabolites/HMDB33152",null,"InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",{"$nulls":6},126.025169192,"2-(Methylthio)pyrazine","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",0,1,0,519907,"http://pubchem.ncbi.nlm.nih.gov/compound/519907","hmdb","2-(Methylthio)pyrazine///2-Methylthiopyrazine///21948-70-9///Pyrazine, (methylthio)-///Methyl pyrazinyl sulfide///2-(Methylsulfanyl)pyrazine///(Methylthio)pyrazine///2-methylsulfanylpyrazine///Pyrazinyl methyl sulfide///2-Methylsulfanyl-pyrazine///Pyrazine, 2-(methylthio)-///UNII-R1C97E3A4F///KBPBOWBQRUXMFV-UHFFFAOYSA-N///ST51016189///ZINC00156980///2-methylthio pyrazine///PubChem8604///pyrazinylmethyl sulfide///AC1LATAZ///ACMC-1CBWJ///2-(methylmercapto)pyrazine///DSSTox_CID_27491///DSSTox_RID_82379///DSSTox_GSID_47491///KSC497E2P///CHEMBL94743///W323101_ALDRICH///R1C97E3A4F///SCHEMBL1617422///Jsp004457///CTK3J7227///ZINC156980///ACT01756///Tox21_302534///ANW-24636///CM0172///AKOS006221647///AM84779///MCULE-8176474573///TRA-0183728///NCGC00256645-01///AJ-13930///AK-41535///AN-17895///BR-41535///CJ-01567///HE000458///KB-66992///L313///ZB006497///CAS-21948-70-9///DB-045731///ST2404506///TR-010293///FT-0608839///M1821///S-1938///A815774///I09-0076///Q-100274",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6940006,1668135.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018768310546875, 3278.2041015625), (55.728515625, 1530.7523193359375), (56.965557098388672, 1872.13525390625), (64.083786010742188, 1648.3970947265625), (64.106307983398438, 1564.960693359375), (65.039543151855469, 51382.29296875), (66.042716979980469, 2528.589111328125), (67.935661315917969, 2612.04638671875), (79.379806518554688, 1401.0418701171875), (85.332496643066406, 1768.4879150390625), (86.007087707519531, 3008.825439453125), (91.162895202636719, 1623.5853271484375), (93.0341796875, 14501.5078125), (93.070663452148438, 1966.0631103515625), (98.036888122558594, 2854.9296875), (103.05465698242188, 2864.314208984375), (108.90426635742188, 1806.3759765625), (111.04457092285156, 3301.02783203125), (111.11537933349609, 1611.2840576171875), (111.96915435791016, 1958.508544921875), (121.02883148193359, 72460.875), (121.03964233398438, 8900.4375), (131.04965209960938, 1816.399169921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VQFGDOHENLRPFB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000394243838857,"VQFGDOHENLRPFB-UHFFFAOYSA-N",129889,{"$nulls":3},"C5H6N2S","HMDB36186","http://www.hmdb.ca/metabolites/HMDB36186",null,"InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N",{"$nulls":6},126.025169192,"2-Mercaptomethylpyrazine","InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N","InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N",0,1,0,62145,"http://pubchem.ncbi.nlm.nih.gov/compound/62145","hmdb","2-Mercaptomethylpyrazine///59021-02-2///pyrazin-2-ylmethanethiol///Pyrazinemethanethiol///2-Pyrazinemethanethiol///Pyrazinylmethyl mercaptan///UNII-CUV3XV379F///BRN 0878425///Pyrazine, 2-mercaptomethyl-///FEMA No. 3299///2-(mercaptomethyl)pyrazine///2-pyrazinylmethanethiol///AC1L1WKM///CUV3XV379F///MERCAPTOMETHYL PYRAZINE///SCHEMBL1325918///CTK1G9452///ZINC8100931///QC-277///ZINC08100931///AKOS006271823///AK341939///AN-39667///HE029129///HE287891///HE357013///R549///KB-173424///LS-127616///TC-020280///FT-0655797///A832113///I14-1049",null,129889,{"$nulls":3},"C5H6N2S","HMDB36186","http://www.hmdb.ca/metabolites/HMDB36186",null,"InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N",{"$nulls":6},126.025169192,"2-Mercaptomethylpyrazine","InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N","InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N",0,1,0,62145,"http://pubchem.ncbi.nlm.nih.gov/compound/62145","hmdb","2-Mercaptomethylpyrazine///59021-02-2///pyrazin-2-ylmethanethiol///Pyrazinemethanethiol///2-Pyrazinemethanethiol///Pyrazinylmethyl mercaptan///UNII-CUV3XV379F///BRN 0878425///Pyrazine, 2-mercaptomethyl-///FEMA No. 3299///2-(mercaptomethyl)pyrazine///2-pyrazinylmethanethiol///AC1L1WKM///CUV3XV379F///MERCAPTOMETHYL PYRAZINE///SCHEMBL1325918///CTK1G9452///ZINC8100931///QC-277///ZINC08100931///AKOS006271823///AK341939///AN-39667///HE029129///HE287891///HE357013///R549///KB-173424///LS-127616///TC-020280///FT-0655797///A832113///I14-1049",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6940006,1668135.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018768310546875, 3278.2041015625), (55.728515625, 1530.7523193359375), (56.965557098388672, 1872.13525390625), (64.083786010742188, 1648.3970947265625), (64.106307983398438, 1564.960693359375), (65.039543151855469, 51382.29296875), (66.042716979980469, 2528.589111328125), (67.935661315917969, 2612.04638671875), (79.379806518554688, 1401.0418701171875), (85.332496643066406, 1768.4879150390625), (86.007087707519531, 3008.825439453125), (91.162895202636719, 1623.5853271484375), (93.0341796875, 14501.5078125), (93.070663452148438, 1966.0631103515625), (98.036888122558594, 2854.9296875), (103.05465698242188, 2864.314208984375), (108.90426635742188, 1806.3759765625), (111.04457092285156, 3301.02783203125), (111.11537933349609, 1611.2840576171875), (111.96915435791016, 1958.508544921875), (121.02883148193359, 72460.875), (121.03964233398438, 8900.4375), (131.04965209960938, 1816.399169921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DLEGDLSLRSOURQ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.48514038519e-06,"d":"1.49E-06"},"DLEGDLSLRSOURQ-UHFFFAOYSA-N",23075,{"$nulls":3},"C4H5F3O",{"$nulls":3},"InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",{"$nulls":6},126.02924944,"FLUROXENE","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",0,1,0,9844,"http://pubchem.ncbi.nlm.nih.gov/compound/9844","wikidata","FLUROXENE///2,2,2-Trifluoroethyl vinyl ether///406-90-6///(2,2,2-Trifluoroethoxy)ethene///Fluoromar///Flurossene [DCIT]///Fluroxenum [INN-Latin]///Ethene, (2,2,2-trifluoroethoxy)-///Fluroxeno [INN-Spanish]///UNII-FO7JHA3G03///C4H5F3O///2-ethenoxy-1,1,1-trifluoroethane///Fluroxene [Anaesthetics, volatile]///EINECS 206-977-1///Ether, 2,2,2-trifluoroethyl vinyl///BRN 1745876///Flurossene///Fluroxenum///Fluroxeno///Fluoromar (TN)///Fluroxene (USAN)///ACMC-1AFWH///Fluroxene [USAN:INN]///AC1L1TYA///Fluroxene [USAN:INN:NF]///FO7JHA3G03///SCHEMBL60167///AC1Q4K88///CHEMBL141446///CTK4I3570///(2,2,2-Trifluoroethoxy)ethylene///DLEGDLSLRSOURQ-UHFFFAOYSA-N///HMS3264D10///KST-1A4827///Pharmakon1600-01506162///2,2,2-trifluoro-1-vinyloxyethane///Ethene,(2,2,2-trifluoroethoxy)-///HY-B1163///ZINC2040641///AR-1A1815///NSC760364///PC4526///SBB085620///ZINC02040641///AKOS009159362///2,2,2-TRIFLUOROETHYLVINYLETHER///CCG-213622///CS-4763///NSC-760364///2-ethenoxy-1,1,1-tris(fluoranyl)ethane///CJ-32404///KB-16190///LS-67893///OR022963///OR168230///TC-171524///FT-0609045///X2021///D04237///A825240///I14-90534",null,23075,{"$nulls":3},"C4H5F3O",{"$nulls":3},"InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",{"$nulls":6},126.02924944,"FLUROXENE","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",0,1,0,9844,"http://pubchem.ncbi.nlm.nih.gov/compound/9844","wikidata","FLUROXENE///2,2,2-Trifluoroethyl vinyl ether///406-90-6///(2,2,2-Trifluoroethoxy)ethene///Fluoromar///Flurossene [DCIT]///Fluroxenum [INN-Latin]///Ethene, (2,2,2-trifluoroethoxy)-///Fluroxeno [INN-Spanish]///UNII-FO7JHA3G03///C4H5F3O///2-ethenoxy-1,1,1-trifluoroethane///Fluroxene [Anaesthetics, volatile]///EINECS 206-977-1///Ether, 2,2,2-trifluoroethyl vinyl///BRN 1745876///Flurossene///Fluroxenum///Fluroxeno///Fluoromar (TN)///Fluroxene (USAN)///ACMC-1AFWH///Fluroxene [USAN:INN]///AC1L1TYA///Fluroxene [USAN:INN:NF]///FO7JHA3G03///SCHEMBL60167///AC1Q4K88///CHEMBL141446///CTK4I3570///(2,2,2-Trifluoroethoxy)ethylene///DLEGDLSLRSOURQ-UHFFFAOYSA-N///HMS3264D10///KST-1A4827///Pharmakon1600-01506162///2,2,2-trifluoro-1-vinyloxyethane///Ethene,(2,2,2-trifluoroethoxy)-///HY-B1163///ZINC2040641///AR-1A1815///NSC760364///PC4526///SBB085620///ZINC02040641///AKOS009159362///2,2,2-TRIFLUOROETHYLVINYLETHER///CCG-213622///CS-4763///NSC-760364///2-ethenoxy-1,1,1-tris(fluoranyl)ethane///CJ-32404///KB-16190///LS-67893///OR022963///OR168230///TC-171524///FT-0609045///X2021///D04237///A825240///I14-90534",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6940006,1668135.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018768310546875, 3278.2041015625), (55.728515625, 1530.7523193359375), (56.965557098388672, 1872.13525390625), (64.083786010742188, 1648.3970947265625), (64.106307983398438, 1564.960693359375), (65.039543151855469, 51382.29296875), (66.042716979980469, 2528.589111328125), (67.935661315917969, 2612.04638671875), (79.379806518554688, 1401.0418701171875), (85.332496643066406, 1768.4879150390625), (86.007087707519531, 3008.825439453125), (91.162895202636719, 1623.5853271484375), (93.0341796875, 14501.5078125), (93.070663452148438, 1966.0631103515625), (98.036888122558594, 2854.9296875), (103.05465698242188, 2864.314208984375), (108.90426635742188, 1806.3759765625), (111.04457092285156, 3301.02783203125), (111.11537933349609, 1611.2840576171875), (111.96915435791016, 1958.508544921875), (121.02883148193359, 72460.875), (121.03964233398438, 8900.4375), (131.04965209960938, 1816.399169921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RFTMILUWMDIPHH-NSCUHMNNSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00795925189212,"RFTMILUWMDIPHH-NSCUHMNNSA-N",106315,{"$nulls":3},"C6H6O3","HMDB32651","http://www.hmdb.ca/metabolites/HMDB32651",null,"InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",{"$nulls":6},126.031694052,"3-Hexenal,2,5-dioxo-","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3","RFTMILUWMDIPHH-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",0,1,0,13433797,"http://pubchem.ncbi.nlm.nih.gov/compound/13433797","hmdb","3-Hexenal,2,5-dioxo-///2,5-Dioxo-3-hexenal///ZINC15121707///AKOS022633191",null,106315,{"$nulls":3},"C6H6O3","HMDB32651","http://www.hmdb.ca/metabolites/HMDB32651",null,"InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",{"$nulls":6},126.031694052,"3-Hexenal,2,5-dioxo-","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3","RFTMILUWMDIPHH-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",0,1,0,13433797,"http://pubchem.ncbi.nlm.nih.gov/compound/13433797","hmdb","3-Hexenal,2,5-dioxo-///2,5-Dioxo-3-hexenal///ZINC15121707///AKOS022633191",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6940006,1668135.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018768310546875, 3278.2041015625), (55.728515625, 1530.7523193359375), (56.965557098388672, 1872.13525390625), (64.083786010742188, 1648.3970947265625), (64.106307983398438, 1564.960693359375), (65.039543151855469, 51382.29296875), (66.042716979980469, 2528.589111328125), (67.935661315917969, 2612.04638671875), (79.379806518554688, 1401.0418701171875), (85.332496643066406, 1768.4879150390625), (86.007087707519531, 3008.825439453125), (91.162895202636719, 1623.5853271484375), (93.0341796875, 14501.5078125), (93.070663452148438, 1966.0631103515625), (98.036888122558594, 2854.9296875), (103.05465698242188, 2864.314208984375), (108.90426635742188, 1806.3759765625), (111.04457092285156, 3301.02783203125), (111.11537933349609, 1611.2840576171875), (111.96915435791016, 1958.508544921875), (121.02883148193359, 72460.875), (121.03964233398438, 8900.4375), (131.04965209960938, 1816.399169921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RQZSMDBBVOOYQY-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00949074875545,"RQZSMDBBVOOYQY-UHFFFAOYSA-N",165361,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-2-4-3-5(7)9-6(4)8/h2-3,5,7H,1H2","RQZSMDBBVOOYQY-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c1-2-4-3-5(7)9-6(4)8/h2-3,5,7H,1H2","RQZSMDBBVOOYQY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-2-4-3-5(7)9-6(4)8/h2-3,5,7H,1H2","RQZSMDBBVOOYQY-UHFFFAOYSA-N",0,0,0,{"$nulls":5},165361,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-2-4-3-5(7)9-6(4)8/h2-3,5,7H,1H2","RQZSMDBBVOOYQY-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c1-2-4-3-5(7)9-6(4)8/h2-3,5,7H,1H2","RQZSMDBBVOOYQY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-2-4-3-5(7)9-6(4)8/h2-3,5,7H,1H2","RQZSMDBBVOOYQY-UHFFFAOYSA-N",0,0,0,{"$nulls":5},349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
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major species at pH 7.3.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",null,"C02752","http://www.genome.jp/dbget-bin/www_bget?C02752",null,null,"CPD-6862",126.031694052,"4-Hydroxy-6-methyl-2-pyrone","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",0,1,0,54675757,"http://pubchem.ncbi.nlm.nih.gov/compound/54675757","chebi///wikidata///metacyc","4-Hydroxy-6-methyl-2-pyrone///675-10-5///2-Hydroxy-6-methyl-4H-pyran-4-one///4-Hydroxy-6-methyl-2H-pyran-2-one///4-hydroxy-6-methylpyran-2-one///Triacetate lactone///70254-61-4///Triacetic acid lactone///2H-PYRAN-2-ONE, 4-HYDROXY-6-METHYL-///6-methyl-4-hydroxy-2-pyrone///6-Methyl-4-hydroxypyron-(2)///CHEMBL54907///CCRIS 3600///2-hydroxy-6-methylpyran-4-one///4-Hydroxy-6-methylpyran-4-one///CHEBI:16458///NSYSSMYQPLSPOD-UHFFFAOYSA-N///EINECS 211-619-2///NSC 34625///3,5-Dihydroxysorbic acid delta-lactone///BRN 0113815///PubChem9569///Spectrum_001904///SpecPlus_000816///Spectrum2_001978///Spectrum3_001720///Spectrum4_001907///Spectrum5_000594///4-hydroxy-6-methylpyrone///6-methyl-4-hydroxypyrone///ACMC-1BI0S///4-hydroxy-6-methyl-pyrone///4-hydroxy-6-methylpyranone///UNII-S1S883S4EE///4-hydroxy-6-methyl pyranone///BSPBio_003340///H43415_ALDRICH///KBioGR_002500///KBioSS_002438///KSC356A1J///DivK1c_006912///SCHEMBL320025///SCHEMBL918518///SPECTRUM1600759///SPBio_002135///S1S883S4EE///4-hydroxy-6-methyl pyr-2-one///4-Hydroxy-6-Methyl-a-pyrone;///6-Methyl-4-hydroxypyran-2-one///55850_FLUKA",null,83665,"CHEBI:16458///CHEBI:57778","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16458///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57778","Conjugate base of triacetate lactone arising from deprotonation of the 4-hydroxy group; major species at pH 7.3.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",null,"C02752","http://www.genome.jp/dbget-bin/www_bget?C02752",null,null,"CPD-6862",126.031694052,"4-Hydroxy-6-methyl-2-pyrone","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",0,1,0,54675757,"http://pubchem.ncbi.nlm.nih.gov/compound/54675757","chebi///wikidata///metacyc","4-Hydroxy-6-methyl-2-pyrone///675-10-5///2-Hydroxy-6-methyl-4H-pyran-4-one///4-Hydroxy-6-methyl-2H-pyran-2-one///4-hydroxy-6-methylpyran-2-one///Triacetate lactone///70254-61-4///Triacetic acid lactone///2H-PYRAN-2-ONE, 4-HYDROXY-6-METHYL-///6-methyl-4-hydroxy-2-pyrone///6-Methyl-4-hydroxypyron-(2)///CHEMBL54907///CCRIS 3600///2-hydroxy-6-methylpyran-4-one///4-Hydroxy-6-methylpyran-4-one///CHEBI:16458///NSYSSMYQPLSPOD-UHFFFAOYSA-N///EINECS 211-619-2///NSC 34625///3,5-Dihydroxysorbic acid delta-lactone///BRN 0113815///PubChem9569///Spectrum_001904///SpecPlus_000816///Spectrum2_001978///Spectrum3_001720///Spectrum4_001907///Spectrum5_000594///4-hydroxy-6-methylpyrone///6-methyl-4-hydroxypyrone///ACMC-1BI0S///4-hydroxy-6-methyl-pyrone///4-hydroxy-6-methylpyranone///UNII-S1S883S4EE///4-hydroxy-6-methyl pyranone///BSPBio_003340///H43415_ALDRICH///KBioGR_002500///KBioSS_002438///KSC356A1J///DivK1c_006912///SCHEMBL320025///SCHEMBL918518///SPECTRUM1600759///SPBio_002135///S1S883S4EE///4-hydroxy-6-methyl pyr-2-one///4-Hydroxy-6-Methyl-a-pyrone;///6-Methyl-4-hydroxypyran-2-one///55850_FLUKA",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6940006,1668135.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018768310546875, 3278.2041015625), (55.728515625, 1530.7523193359375), (56.965557098388672, 1872.13525390625), (64.083786010742188, 1648.3970947265625), (64.106307983398438, 1564.960693359375), (65.039543151855469, 51382.29296875), (66.042716979980469, 2528.589111328125), (67.935661315917969, 2612.04638671875), (79.379806518554688, 1401.0418701171875), (85.332496643066406, 1768.4879150390625), (86.007087707519531, 3008.825439453125), (91.162895202636719, 1623.5853271484375), (93.0341796875, 14501.5078125), (93.070663452148438, 1966.0631103515625), (98.036888122558594, 2854.9296875), (103.05465698242188, 2864.314208984375), (108.90426635742188, 1806.3759765625), (111.04457092285156, 3301.02783203125), (111.11537933349609, 1611.2840576171875), (111.96915435791016, 1958.508544921875), (121.02883148193359, 72460.875), (121.03964233398438, 8900.4375), (131.04965209960938, 1816.399169921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MFGALGYVFGDXIX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00400014451568,"MFGALGYVFGDXIX-UHFFFAOYSA-N",189875,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",0,0,0,{"$nulls":5},189875,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",0,0,0,{"$nulls":5},349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6940006,1668135.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018768310546875, 3278.2041015625), (55.728515625, 1530.7523193359375), (56.965557098388672, 1872.13525390625), (64.083786010742188, 1648.3970947265625), (64.106307983398438, 1564.960693359375), (65.039543151855469, 51382.29296875), (66.042716979980469, 2528.589111328125), (67.935661315917969, 2612.04638671875), (79.379806518554688, 1401.0418701171875), (85.332496643066406, 1768.4879150390625), (86.007087707519531, 3008.825439453125), (91.162895202636719, 1623.5853271484375), (93.0341796875, 14501.5078125), (93.070663452148438, 1966.0631103515625), (98.036888122558594, 2854.9296875), (103.05465698242188, 2864.314208984375), (108.90426635742188, 1806.3759765625), (111.04457092285156, 3301.02783203125), (111.11537933349609, 1611.2840576171875), (111.96915435791016, 1958.508544921875), (121.02883148193359, 72460.875), (121.03964233398438, 8900.4375), (131.04965209960938, 1816.399169921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WQGWDDDVZFFDIG-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.016169872008,"WQGWDDDVZFFDIG-UHFFFAOYSA-N",136231,"CHEBI:16164","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16164","A  benzenetriol carrying hydroxy groups at positions 1, 2 and 3.","C6H6O3","HMDB13674","http://www.hmdb.ca/metabolites/HMDB13674",null,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",null,"C01108","http://www.genome.jp/dbget-bin/www_bget?C01108",null,null,"PYROGALLOL",126.031694052,"pyrogallol","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",0,1,0,1057,"http://pubchem.ncbi.nlm.nih.gov/compound/1057","chebi///wikidata///metacyc///hmdb","pyrogallol///benzene-1,2,3-triol///1,2,3-trihydroxybenzene///pyrogallic acid///87-66-1///1,2,3-benzenetriol///Fouramine Brown AP///fourrine PG///fourrine 85///Pyro///Piral///C.I. Oxidation Base 32///fouramine base ap///Benzenetriol///C.I. 76515///1,2,3-Trihydroxybenzen///Benzene, 1,2,3-trihydroxy-///2,3-Dihydroxyphenol///CI Oxidation Base 32///NSC 5035///UNII-01Y4A2QXY0///CCRIS 1940///CHEMBL307145///HSDB 794///CHEBI:16164///1,2,3-Trihydroxybenzen [Czech]///WQGWDDDVZFFDIG-UHFFFAOYSA-N///1,2,3-TRIHYDROXY-BENZENE///EINECS 201-762-9///BRN 0907431///NCGC00091507-01///CI 76515///AI3-00709///DSSTox_CID_5983///DSSTox_RID_77980///DSSTox_GSID_25983///35296-77-6///1,2,3-Trihydroxybenzen (CZECH)///2,2',2\"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]///CAS-87-66-1///GMN///PYG///Pyrogallol polymer///Pyrogallol [NF]///Pyrogallol solution///1,3-Benzenetriol///PYROP///Pyrogallol [NF X]///1,3-Trihydroxybenzen///1,3-Trihydroxybenzene",null,136231,"CHEBI:16164","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16164","A  benzenetriol carrying hydroxy groups at positions 1, 2 and 3.","C6H6O3","HMDB13674","http://www.hmdb.ca/metabolites/HMDB13674",null,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",null,"C01108","http://www.genome.jp/dbget-bin/www_bget?C01108",null,null,"PYROGALLOL",126.031694052,"pyrogallol","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",0,1,0,1057,"http://pubchem.ncbi.nlm.nih.gov/compound/1057","chebi///wikidata///metacyc///hmdb","pyrogallol///benzene-1,2,3-triol///1,2,3-trihydroxybenzene///pyrogallic acid///87-66-1///1,2,3-benzenetriol///Fouramine Brown AP///fourrine PG///fourrine 85///Pyro///Piral///C.I. Oxidation Base 32///fouramine base ap///Benzenetriol///C.I. 76515///1,2,3-Trihydroxybenzen///Benzene, 1,2,3-trihydroxy-///2,3-Dihydroxyphenol///CI Oxidation Base 32///NSC 5035///UNII-01Y4A2QXY0///CCRIS 1940///CHEMBL307145///HSDB 794///CHEBI:16164///1,2,3-Trihydroxybenzen [Czech]///WQGWDDDVZFFDIG-UHFFFAOYSA-N///1,2,3-TRIHYDROXY-BENZENE///EINECS 201-762-9///BRN 0907431///NCGC00091507-01///CI 76515///AI3-00709///DSSTox_CID_5983///DSSTox_RID_77980///DSSTox_GSID_25983///35296-77-6///1,2,3-Trihydroxybenzen (CZECH)///2,2',2\"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]///CAS-87-66-1///GMN///PYG///Pyrogallol polymer///Pyrogallol [NF]///Pyrogallol solution///1,3-Benzenetriol///PYROP///Pyrogallol [NF X]///1,3-Trihydroxybenzen///1,3-Trihydroxybenzene",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6940006,1668135.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018768310546875, 3278.2041015625), (55.728515625, 1530.7523193359375), (56.965557098388672, 1872.13525390625), (64.083786010742188, 1648.3970947265625), (64.106307983398438, 1564.960693359375), (65.039543151855469, 51382.29296875), (66.042716979980469, 2528.589111328125), (67.935661315917969, 2612.04638671875), (79.379806518554688, 1401.0418701171875), (85.332496643066406, 1768.4879150390625), (86.007087707519531, 3008.825439453125), (91.162895202636719, 1623.5853271484375), (93.0341796875, 14501.5078125), (93.070663452148438, 1966.0631103515625), (98.036888122558594, 2854.9296875), (103.05465698242188, 2864.314208984375), (108.90426635742188, 1806.3759765625), (111.04457092285156, 3301.02783203125), (111.11537933349609, 1611.2840576171875), (111.96915435791016, 1958.508544921875), (121.02883148193359, 72460.875), (121.03964233398438, 8900.4375), (131.04965209960938, 1816.399169921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GGNQRNBDZQJCCN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0163436334946,"GGNQRNBDZQJCCN-UHFFFAOYSA-N",34729,"CHEBI:16971","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16971","A benzenetriol carrying hydroxy groups at positions 1, 2 and 4.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",null,"C02814","http://www.genome.jp/dbget-bin/www_bget?C02814",null,null,"CPD-8130",126.031694052,"1,2,4-BENZENETRIOL","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",0,1,0,10787,"http://pubchem.ncbi.nlm.nih.gov/compound/10787","chebi///wikidata///metacyc","1,2,4-BENZENETRIOL///1,2,4-Trihydroxybenzene///Benzene-1,2,4-triol///Hydroxyhydroquinone///533-73-3///Hydroxyquinol///Oxyhydroquinone///2,5-Dihydroxyphenol///4-Hydroxycatechol///1,3,4-Benzenetriol///Hydroquinone, hydroxy-///1,3,4-Trihydroxybenzene///Oxyhydrochinon///Oxyhydrochinon [German]///NSC 2818///CCRIS 2987///CHEBI:16971///GGNQRNBDZQJCCN-UHFFFAOYSA-N///EINECS 208-575-1///BRN 2042863///AI3-19361///1,4-Benzenetriol///Benzene-1,4-triol///1,4-Trihydroxybenzene///monohydroxy hydroquinone///AC1L1VXZ///WLN: QR BQ DQ///bmse000831///1,2,4-trihydroxy benzene///AC1Q78MW///ACMC-1B10C///SCHEMBL33527///2-Hydroxy-1,4-hydroquinone///2-Hydroxy-p-benzohydroquinone///KSC270C4D///UNII-173O8B04RD///173401_ALDRICH///CHEMBL3092389///CTK1H0141///NSC2818///173O8B04RD///ZINC388437///NSC-2818///ANW-31724///c0264///CT-052///ZINC00388437///AKOS015889832///AS00200///TRA0047808///AC-12373///AK164434///AN-45655///CJ-03250///KB-09993///LS-32260///OR000528///P155///SC-17701///SY004215///ZB011514///AB1008679///DB-018727///TR-018878///FT-0606254///ST51051808///8-AMINO-1-NAPHTHOL-3,6-SULPHONIC ACID///C02814///K-9683///4-06-00-07338 (Beilstein Handbook Reference)///Q-200056///2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-5-HYDROXY///InChI=1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9///HQN",null,34729,"CHEBI:16971","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16971","A benzenetriol carrying hydroxy groups at positions 1, 2 and 4.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",null,"C02814","http://www.genome.jp/dbget-bin/www_bget?C02814",null,null,"CPD-8130",126.031694052,"1,2,4-BENZENETRIOL","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",0,1,0,10787,"http://pubchem.ncbi.nlm.nih.gov/compound/10787","chebi///wikidata///metacyc","1,2,4-BENZENETRIOL///1,2,4-Trihydroxybenzene///Benzene-1,2,4-triol///Hydroxyhydroquinone///533-73-3///Hydroxyquinol///Oxyhydroquinone///2,5-Dihydroxyphenol///4-Hydroxycatechol///1,3,4-Benzenetriol///Hydroquinone, hydroxy-///1,3,4-Trihydroxybenzene///Oxyhydrochinon///Oxyhydrochinon [German]///NSC 2818///CCRIS 2987///CHEBI:16971///GGNQRNBDZQJCCN-UHFFFAOYSA-N///EINECS 208-575-1///BRN 2042863///AI3-19361///1,4-Benzenetriol///Benzene-1,4-triol///1,4-Trihydroxybenzene///monohydroxy hydroquinone///AC1L1VXZ///WLN: QR BQ DQ///bmse000831///1,2,4-trihydroxy benzene///AC1Q78MW///ACMC-1B10C///SCHEMBL33527///2-Hydroxy-1,4-hydroquinone///2-Hydroxy-p-benzohydroquinone///KSC270C4D///UNII-173O8B04RD///173401_ALDRICH///CHEMBL3092389///CTK1H0141///NSC2818///173O8B04RD///ZINC388437///NSC-2818///ANW-31724///c0264///CT-052///ZINC00388437///AKOS015889832///AS00200///TRA0047808///AC-12373///AK164434///AN-45655///CJ-03250///KB-09993///LS-32260///OR000528///P155///SC-17701///SY004215///ZB011514///AB1008679///DB-018727///TR-018878///FT-0606254///ST51051808///8-AMINO-1-NAPHTHOL-3,6-SULPHONIC ACID///C02814///K-9683///4-06-00-07338 (Beilstein Handbook Reference)///Q-200056///2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-5-HYDROXY///InChI=1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9///HQN",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6940006,1668135.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018768310546875, 3278.2041015625), (55.728515625, 1530.7523193359375), (56.965557098388672, 1872.13525390625), (64.083786010742188, 1648.3970947265625), (64.106307983398438, 1564.960693359375), (65.039543151855469, 51382.29296875), (66.042716979980469, 2528.589111328125), (67.935661315917969, 2612.04638671875), (79.379806518554688, 1401.0418701171875), (85.332496643066406, 1768.4879150390625), (86.007087707519531, 3008.825439453125), (91.162895202636719, 1623.5853271484375), (93.0341796875, 14501.5078125), (93.070663452148438, 1966.0631103515625), (98.036888122558594, 2854.9296875), (103.05465698242188, 2864.314208984375), (108.90426635742188, 1806.3759765625), (111.04457092285156, 3301.02783203125), (111.11537933349609, 1611.2840576171875), (111.96915435791016, 1958.508544921875), (121.02883148193359, 72460.875), (121.03964233398438, 8900.4375), (131.04965209960938, 1816.399169921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NPMQEIOINVDLMV-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00780080573591,"NPMQEIOINVDLMV-UHFFFAOYSA-N",82727,"CHEBI:76245","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76245","A member of the class of furans that is 5-methyl-2-methylenefuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",{"$nulls":5},"CPD-10205",126.031694052,"4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",0,1,0,17755065,"http://pubchem.ncbi.nlm.nih.gov/compound/17755065","chebi///metacyc","4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one///4-hydroxy-5-methyl-2-methylene-3(2H)-furanone///SCHEMBL15154876///CHEBI:76245///4-hydroxy-5-methyl-2-methylene-3-furanone///C20718",null,82727,"CHEBI:76245","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76245","A member of the class of furans that is 5-methyl-2-methylenefuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",{"$nulls":5},"CPD-10205",126.031694052,"4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",0,1,0,17755065,"http://pubchem.ncbi.nlm.nih.gov/compound/17755065","chebi///metacyc","4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one///4-hydroxy-5-methyl-2-methylene-3(2H)-furanone///SCHEMBL15154876///CHEBI:76245///4-hydroxy-5-methyl-2-methylene-3-furanone///C20718",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6940006,1668135.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018768310546875, 3278.2041015625), (55.728515625, 1530.7523193359375), (56.965557098388672, 1872.13525390625), (64.083786010742188, 1648.3970947265625), (64.106307983398438, 1564.960693359375), (65.039543151855469, 51382.29296875), (66.042716979980469, 2528.589111328125), (67.935661315917969, 2612.04638671875), (79.379806518554688, 1401.0418701171875), (85.332496643066406, 1768.4879150390625), (86.007087707519531, 3008.825439453125), (91.162895202636719, 1623.5853271484375), (93.0341796875, 14501.5078125), (93.070663452148438, 1966.0631103515625), (98.036888122558594, 2854.9296875), (103.05465698242188, 2864.314208984375), (108.90426635742188, 1806.3759765625), (111.04457092285156, 3301.02783203125), (111.11537933349609, 1611.2840576171875), (111.96915435791016, 1958.508544921875), (121.02883148193359, 72460.875), (121.03964233398438, 8900.4375), (131.04965209960938, 1816.399169921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NOEGNKMFWQHSLB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0103817037238,"NOEGNKMFWQHSLB-UHFFFAOYSA-N",82518,"CHEBI:412516","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:412516","A member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo.","C6H6O3","HMDB34355","http://www.hmdb.ca/metabolites/HMDB34355",null,"InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",null,"C11101","http://www.genome.jp/dbget-bin/www_bget?C11101",null,null,"CPD-11572",126.031694052,"5-HYDROXYMETHYLFURFURAL","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",0,1,0,237332,"http://pubchem.ncbi.nlm.nih.gov/compound/237332","chebi///metacyc///hmdb","5-HYDROXYMETHYLFURFURAL///67-47-0///5-Hydroxymethyl-2-furaldehyde///5-(Hydroxymethyl)furfural///5-(hydroxymethyl)furan-2-carbaldehyde///5-(Hydroxymethyl)-2-furaldehyde///Hydroxymethylfurfural///5-(Hydroxymethyl)-2-furfural///5-Oxymethylfurfurole///5-Hydroxymethylfuraldehyde///Hydroxymethylfurfurole///5-Hydroxymethylfuran-2-aldehyde///Hydroxymethylfurfuraldehyde///Hydroxymethylfurfuralaldehyde///2-Hydroxymethyl-5-furfural///5-Hydroxymethylfurfuraldehyde///5-(Hydroxymethyl)-2-furancarbonal///5-(Hydroxymethyl)-2-furfuraldehyde///5-Hydroxymethyl-2-formylfuran///2-Furaldehyde, 5-(hydroxymethyl)-///2-Furancarboxaldehyde, 5-(hydroxymethyl)-///5-Hydroxymethyl-2-furancarboxaldehyde///HMF///5-(Hydroxymethyl)-2-furancarboxaldehyde///5-Hydroxymethyl-2-furfural///5-(Hyddroxymethyl)furfurole///5-HMF///5-HYDROXYMETHYL-FURFURAL///CHEBI:412516///5-(Hydroxymethyl)furan-2-aldehyde///5-Hydroxymethyl-2-furancarbaldehyde///NSC 40738///5-(Hydroxymethyl)furfurole///C6H6O3///CCRIS 3160///NOEGNKMFWQHSLB-UHFFFAOYSA-N///EINECS 200-654-9///MFCD00003234///5-(Hydroxymethyl)furan-2-carboxaldehyde///BRN 0110889///ST056380///DSSTox_CID_10428///DSSTox_RID_78848///DSSTox_GSID_30428///5-hydroxymethyl furfural///5-(HYDROXYMETHYL)FURFURAL,98%///CAS-67-47-0///5-formylfurfuryl alcohol///AC1L5YKE///5-hydroxy methyl furfural",null,82518,"CHEBI:412516","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:412516","A member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo.","C6H6O3","HMDB34355","http://www.hmdb.ca/metabolites/HMDB34355",null,"InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",null,"C11101","http://www.genome.jp/dbget-bin/www_bget?C11101",null,null,"CPD-11572",126.031694052,"5-HYDROXYMETHYLFURFURAL","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",0,1,0,237332,"http://pubchem.ncbi.nlm.nih.gov/compound/237332","chebi///metacyc///hmdb","5-HYDROXYMETHYLFURFURAL///67-47-0///5-Hydroxymethyl-2-furaldehyde///5-(Hydroxymethyl)furfural///5-(hydroxymethyl)furan-2-carbaldehyde///5-(Hydroxymethyl)-2-furaldehyde///Hydroxymethylfurfural///5-(Hydroxymethyl)-2-furfural///5-Oxymethylfurfurole///5-Hydroxymethylfuraldehyde///Hydroxymethylfurfurole///5-Hydroxymethylfuran-2-aldehyde///Hydroxymethylfurfuraldehyde///Hydroxymethylfurfuralaldehyde///2-Hydroxymethyl-5-furfural///5-Hydroxymethylfurfuraldehyde///5-(Hydroxymethyl)-2-furancarbonal///5-(Hydroxymethyl)-2-furfuraldehyde///5-Hydroxymethyl-2-formylfuran///2-Furaldehyde, 5-(hydroxymethyl)-///2-Furancarboxaldehyde, 5-(hydroxymethyl)-///5-Hydroxymethyl-2-furancarboxaldehyde///HMF///5-(Hydroxymethyl)-2-furancarboxaldehyde///5-Hydroxymethyl-2-furfural///5-(Hyddroxymethyl)furfurole///5-HMF///5-HYDROXYMETHYL-FURFURAL///CHEBI:412516///5-(Hydroxymethyl)furan-2-aldehyde///5-Hydroxymethyl-2-furancarbaldehyde///NSC 40738///5-(Hydroxymethyl)furfurole///C6H6O3///CCRIS 3160///NOEGNKMFWQHSLB-UHFFFAOYSA-N///EINECS 200-654-9///MFCD00003234///5-(Hydroxymethyl)furan-2-carboxaldehyde///BRN 0110889///ST056380///DSSTox_CID_10428///DSSTox_RID_78848///DSSTox_GSID_30428///5-hydroxymethyl furfural///5-(HYDROXYMETHYL)FURFURAL,98%///CAS-67-47-0///5-formylfurfuryl alcohol///AC1L5YKE///5-hydroxy methyl furfural",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6940006,1668135.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018768310546875, 3278.2041015625), (55.728515625, 1530.7523193359375), (56.965557098388672, 1872.13525390625), (64.083786010742188, 1648.3970947265625), (64.106307983398438, 1564.960693359375), (65.039543151855469, 51382.29296875), (66.042716979980469, 2528.589111328125), (67.935661315917969, 2612.04638671875), (79.379806518554688, 1401.0418701171875), (85.332496643066406, 1768.4879150390625), (86.007087707519531, 3008.825439453125), (91.162895202636719, 1623.5853271484375), (93.0341796875, 14501.5078125), (93.070663452148438, 1966.0631103515625), (98.036888122558594, 2854.9296875), (103.05465698242188, 2864.314208984375), (108.90426635742188, 1806.3759765625), (111.04457092285156, 3301.02783203125), (111.11537933349609, 1611.2840576171875), (111.96915435791016, 1958.508544921875), (121.02883148193359, 72460.875), (121.03964233398438, 8900.4375), (131.04965209960938, 1816.399169921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HDJLSECJEQSPKW-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.29454884682E-3,"HDJLSECJEQSPKW-UHFFFAOYSA-N",40361,{"$nulls":3},"C6H6O3","HMDB29750","http://www.hmdb.ca/metabolites/HMDB29750",null,"InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Methyl 2-furoate","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",0,1,0,11902,"http://pubchem.ncbi.nlm.nih.gov/compound/11902","hmdb","Methyl 2-furoate///Methyl furan-2-carboxylate///611-13-2///Methyl pyromucate///Methyl 2-furancarboxylate///METHYL FUROATE///2-Furancarboxylic acid, methyl ester///2-(Methoxycarbonyl)furan///Pyromucic acid methyl ester///2-FUROIC ACID, METHYL ESTER///Methyl 2-furylcarboxylate///NSC 35551///Furoic acid, methyl ester///UNII-O9A8D29YDE///2-Furoic acid methyl ester///FEMA No. 2703///CCRIS 2158///Furancarboxylic acid, methyl ester///HDJLSECJEQSPKW-UHFFFAOYSA-N///EINECS 210-254-6///furan-2-carboxylic acid methyl ester///SBB059585///BRN 0111110///AI3-23585///1334-76-5///PubChem7090///Methyl .alpha.-furoate///Furoic acid methyl ester///ACMC-1BVH2///WLN: T5OJ BVO1///AC1L1YE9///O9A8D29YDE///KSC493E6P///SCHEMBL363937///W270318_ALDRICH///furan-2-carboxylic acid methyl///129852_ALDRICH///48050_FLUKA///CTK3J3267///ZINC388192///NSC35551///2-Furancarboxylic Acid Methyl Ester///2-furan carboxylic acid methyl ester///ANW-75614///MFCD00003236///NSC-35551///STK397389///ZINC00388192///AKOS000120062///CS11606///LS-2926///MCULE-5445948487///RL04304///RP19666///TRA0032626///TRA0065124///VZ32543///AJ-20482///AK-73007///AN-21620///BC218745///BR-73007///HE000442///KB-86363///M650///ZB011347///Furan-.alpha.-carboxylic acid methyl ester///DB-003714///KB-114546///ST2413494///TR-021059///AM20100488///F0075///FT-0612467///ST50715784///M-6041///5-18-06-00103 (Beilstein Handbook Reference)///I14-1083///Q-100703///T6992931///I14-13671///I14-21911///I14-23319///UNII-WS10TS94NA component HDJLSECJEQSPKW-UHFFFAOYSA-N",null,40361,{"$nulls":3},"C6H6O3","HMDB29750","http://www.hmdb.ca/metabolites/HMDB29750",null,"InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Methyl 2-furoate","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",0,1,0,11902,"http://pubchem.ncbi.nlm.nih.gov/compound/11902","hmdb","Methyl 2-furoate///Methyl furan-2-carboxylate///611-13-2///Methyl pyromucate///Methyl 2-furancarboxylate///METHYL FUROATE///2-Furancarboxylic acid, methyl ester///2-(Methoxycarbonyl)furan///Pyromucic acid methyl ester///2-FUROIC ACID, METHYL ESTER///Methyl 2-furylcarboxylate///NSC 35551///Furoic acid, methyl ester///UNII-O9A8D29YDE///2-Furoic acid methyl ester///FEMA No. 2703///CCRIS 2158///Furancarboxylic acid, methyl ester///HDJLSECJEQSPKW-UHFFFAOYSA-N///EINECS 210-254-6///furan-2-carboxylic acid methyl ester///SBB059585///BRN 0111110///AI3-23585///1334-76-5///PubChem7090///Methyl .alpha.-furoate///Furoic acid methyl ester///ACMC-1BVH2///WLN: T5OJ BVO1///AC1L1YE9///O9A8D29YDE///KSC493E6P///SCHEMBL363937///W270318_ALDRICH///furan-2-carboxylic acid methyl///129852_ALDRICH///48050_FLUKA///CTK3J3267///ZINC388192///NSC35551///2-Furancarboxylic Acid Methyl Ester///2-furan carboxylic acid methyl ester///ANW-75614///MFCD00003236///NSC-35551///STK397389///ZINC00388192///AKOS000120062///CS11606///LS-2926///MCULE-5445948487///RL04304///RP19666///TRA0032626///TRA0065124///VZ32543///AJ-20482///AK-73007///AN-21620///BC218745///BR-73007///HE000442///KB-86363///M650///ZB011347///Furan-.alpha.-carboxylic acid methyl ester///DB-003714///KB-114546///ST2413494///TR-021059///AM20100488///F0075///FT-0612467///ST50715784///M-6041///5-18-06-00103 (Beilstein Handbook Reference)///I14-1083///Q-100703///T6992931///I14-13671///I14-21911///I14-23319///UNII-WS10TS94NA component HDJLSECJEQSPKW-UHFFFAOYSA-N",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6940006,1668135.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018768310546875, 3278.2041015625), (55.728515625, 1530.7523193359375), (56.965557098388672, 1872.13525390625), (64.083786010742188, 1648.3970947265625), (64.106307983398438, 1564.960693359375), (65.039543151855469, 51382.29296875), (66.042716979980469, 2528.589111328125), (67.935661315917969, 2612.04638671875), (79.379806518554688, 1401.0418701171875), (85.332496643066406, 1768.4879150390625), (86.007087707519531, 3008.825439453125), (91.162895202636719, 1623.5853271484375), (93.0341796875, 14501.5078125), (93.070663452148438, 1966.0631103515625), (98.036888122558594, 2854.9296875), (103.05465698242188, 2864.314208984375), (108.90426635742188, 1806.3759765625), (111.04457092285156, 3301.02783203125), (111.11537933349609, 1611.2840576171875), (111.96915435791016, 1958.508544921875), (121.02883148193359, 72460.875), (121.03964233398438, 8900.4375), (131.04965209960938, 1816.399169921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IZYQYTLECIJWMX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0144869505951,"IZYQYTLECIJWMX-UHFFFAOYSA-N",52808,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",{"$nulls":5},"CPD-9735",126.031694052,"2-oxohexa-4,5-cyclopropyl-5-enoate","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",0,1,0,25200910,"http://pubchem.ncbi.nlm.nih.gov/compound/25200910","metacyc","2-oxohexa-4,5-cyclopropyl-5-enoate///2-keto-4,5-cyclopropylhex-5-enoate///2-(2-methylidenecyclopropyl)-2-oxoacetate",null,52808,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",{"$nulls":5},"CPD-9735",126.031694052,"2-oxohexa-4,5-cyclopropyl-5-enoate","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",0,1,0,25200910,"http://pubchem.ncbi.nlm.nih.gov/compound/25200910","metacyc","2-oxohexa-4,5-cyclopropyl-5-enoate///2-keto-4,5-cyclopropylhex-5-enoate///2-(2-methylidenecyclopropyl)-2-oxoacetate",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6940006,1668135.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018768310546875, 3278.2041015625), (55.728515625, 1530.7523193359375), (56.965557098388672, 1872.13525390625), (64.083786010742188, 1648.3970947265625), (64.106307983398438, 1564.960693359375), (65.039543151855469, 51382.29296875), (66.042716979980469, 2528.589111328125), (67.935661315917969, 2612.04638671875), (79.379806518554688, 1401.0418701171875), (85.332496643066406, 1768.4879150390625), (86.007087707519531, 3008.825439453125), (91.162895202636719, 1623.5853271484375), (93.0341796875, 14501.5078125), (93.070663452148438, 1966.0631103515625), (98.036888122558594, 2854.9296875), (103.05465698242188, 2864.314208984375), (108.90426635742188, 1806.3759765625), (111.04457092285156, 3301.02783203125), (111.11537933349609, 1611.2840576171875), (111.96915435791016, 1958.508544921875), (121.02883148193359, 72460.875), (121.03964233398438, 8900.4375), (131.04965209960938, 1816.399169921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QCDYQQDYXPDABM-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0165285096714,"QCDYQQDYXPDABM-UHFFFAOYSA-N",98786,"CHEBI:16204","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16204","A benzenetriol with hydroxy groups at position 1, 3 and 5.","C6H6O3","HMDB13675","http://www.hmdb.ca/metabolites/HMDB13675",null,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",null,"c02183","http://www.genome.jp/dbget-bin/www_bget?c02183",null,null,"CPD-16",126.031694052,"phloroglucinol","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",0,1,0,359,"http://pubchem.ncbi.nlm.nih.gov/compound/359","chebi///wikidata///metacyc///hmdb","phloroglucinol///1,3,5-trihydroxybenzene///Benzene-1,3,5-triol///108-73-6///1,3,5-benzenetriol///Phloroglucine///Phloroglucin///Spasfon-Lyoc///Benzene-s-triol///s-Trihydroxybenzene///5-Hydroxyresorcinol///Benzene, trihydroxy///sym-Trihydroxybenzene///3,5-Dihydroxyphenol///5-Oxyresorcinol///Dilospan S///Floroglucin///Floroglucinol///1,3,5-THB///5-Oxyresorcinolphloroglucin///1,3,5-Trihydroxycyclohexatriene///5-Benzenetriol///1,3,5-Triol///Benzene, 1,3,5-trihydroxy-///Floroglucin [Czech]///Phloroglucinol (JAN)///Floroglucinol [Czech]///Phloroglucinol anhydrous///UNII-DHD7FFG6YS///NSC 1572///Phloroglucinol, anhydrous///CCRIS 4147///CHEMBL473159///CHEBI:16204///QCDYQQDYXPDABM-UHFFFAOYSA-N///EINECS 203-611-2///BRN 1341907///AI3-08848///626-71-1///NCGC00166270-01///1,5-Benzenetriol///Dilospan S (TN)///PubChem2603///Phloroglucinol [BAN]///1,3,5-benzenetrioe///1,5-Trihydroxybenzene///1,5-Triol///DHD7FFG6YS///AC1Q1GOU///1,2,5-trihydroxybenzene",null,98786,"CHEBI:16204","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16204","A benzenetriol with hydroxy groups at position 1, 3 and 5.","C6H6O3","HMDB13675","http://www.hmdb.ca/metabolites/HMDB13675",null,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",null,"c02183","http://www.genome.jp/dbget-bin/www_bget?c02183",null,null,"CPD-16",126.031694052,"phloroglucinol","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",0,1,0,359,"http://pubchem.ncbi.nlm.nih.gov/compound/359","chebi///wikidata///metacyc///hmdb","phloroglucinol///1,3,5-trihydroxybenzene///Benzene-1,3,5-triol///108-73-6///1,3,5-benzenetriol///Phloroglucine///Phloroglucin///Spasfon-Lyoc///Benzene-s-triol///s-Trihydroxybenzene///5-Hydroxyresorcinol///Benzene, trihydroxy///sym-Trihydroxybenzene///3,5-Dihydroxyphenol///5-Oxyresorcinol///Dilospan S///Floroglucin///Floroglucinol///1,3,5-THB///5-Oxyresorcinolphloroglucin///1,3,5-Trihydroxycyclohexatriene///5-Benzenetriol///1,3,5-Triol///Benzene, 1,3,5-trihydroxy-///Floroglucin [Czech]///Phloroglucinol (JAN)///Floroglucinol [Czech]///Phloroglucinol anhydrous///UNII-DHD7FFG6YS///NSC 1572///Phloroglucinol, anhydrous///CCRIS 4147///CHEMBL473159///CHEBI:16204///QCDYQQDYXPDABM-UHFFFAOYSA-N///EINECS 203-611-2///BRN 1341907///AI3-08848///626-71-1///NCGC00166270-01///1,5-Benzenetriol///Dilospan S (TN)///PubChem2603///Phloroglucinol [BAN]///1,3,5-benzenetrioe///1,5-Trihydroxybenzene///1,5-Triol///DHD7FFG6YS///AC1Q1GOU///1,2,5-trihydroxybenzene",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6940006,1668135.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018768310546875, 3278.2041015625), (55.728515625, 1530.7523193359375), (56.965557098388672, 1872.13525390625), (64.083786010742188, 1648.3970947265625), (64.106307983398438, 1564.960693359375), (65.039543151855469, 51382.29296875), (66.042716979980469, 2528.589111328125), (67.935661315917969, 2612.04638671875), (79.379806518554688, 1401.0418701171875), (85.332496643066406, 1768.4879150390625), (86.007087707519531, 3008.825439453125), (91.162895202636719, 1623.5853271484375), (93.0341796875, 14501.5078125), (93.070663452148438, 1966.0631103515625), (98.036888122558594, 2854.9296875), (103.05465698242188, 2864.314208984375), (108.90426635742188, 1806.3759765625), (111.04457092285156, 3301.02783203125), (111.11537933349609, 1611.2840576171875), (111.96915435791016, 1958.508544921875), (121.02883148193359, 72460.875), (121.03964233398438, 8900.4375), (131.04965209960938, 1816.399169921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OVOCLWJUABOAPL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00754869513256,"OVOCLWJUABOAPL-UHFFFAOYSA-N",90585,"CHEBI:89918","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89918",null,"C6H6O3","HMDB59735","http://www.hmdb.ca/metabolites/HMDB59735",null,"InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"5-methyl-2-furoic acid","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",0,1,0,74710,"http://pubchem.ncbi.nlm.nih.gov/compound/74710","chebi///hmdb","5-methyl-2-furoic acid///5-methylfuran-2-carboxylic acid///1917-15-3///5-Methyl-furan-2-carboxylic acid///5-Methyl-2-furancarboxylic acid///5-Methylfuran-2-carboxylicacid///2-Furancarboxylic acid, 5-methyl-///MFCD00092359///ST082328///DSSTox_CID_1627///DSSTox_RID_76243///DSSTox_GSID_21627///CAS-1917-15-3///5-Methylpyromucic acid///Enamine_005593///AC1L2MHP///AC1Q2QTC///AC1Q2MO1///SCHEMBL143244///UNII-3J3M51P3V4///CHEMBL3183624///CHEBI:89918///CTK4E0771///ZINC62699///5-methyl-2-furanecarboxylic acid///2-Furancarboxylic acid,5-methyl-///5-Methyl furan-2-carboxylic acid///OVOCLWJUABOAPL-UHFFFAOYSA-N///3J3M51P3V4///HMS1409O05///ACN-S001660///ACT08259///NSC35552///Tox21_202200///Tox21_302827///ANW-49980///AR-1G8869///CM-992///GEO-01824///NSC-35552///RW3784///SBB005609///STK397467///AKOS000295878///CS19440///MCULE-6590848957///QC-3303///RS-0369///TRA0067380///VZ30481",null,90585,"CHEBI:89918","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89918",null,"C6H6O3","HMDB59735","http://www.hmdb.ca/metabolites/HMDB59735",null,"InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"5-methyl-2-furoic acid","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",0,1,0,74710,"http://pubchem.ncbi.nlm.nih.gov/compound/74710","chebi///hmdb","5-methyl-2-furoic acid///5-methylfuran-2-carboxylic acid///1917-15-3///5-Methyl-furan-2-carboxylic acid///5-Methyl-2-furancarboxylic acid///5-Methylfuran-2-carboxylicacid///2-Furancarboxylic acid, 5-methyl-///MFCD00092359///ST082328///DSSTox_CID_1627///DSSTox_RID_76243///DSSTox_GSID_21627///CAS-1917-15-3///5-Methylpyromucic acid///Enamine_005593///AC1L2MHP///AC1Q2QTC///AC1Q2MO1///SCHEMBL143244///UNII-3J3M51P3V4///CHEMBL3183624///CHEBI:89918///CTK4E0771///ZINC62699///5-methyl-2-furanecarboxylic acid///2-Furancarboxylic acid,5-methyl-///5-Methyl furan-2-carboxylic acid///OVOCLWJUABOAPL-UHFFFAOYSA-N///3J3M51P3V4///HMS1409O05///ACN-S001660///ACT08259///NSC35552///Tox21_202200///Tox21_302827///ANW-49980///AR-1G8869///CM-992///GEO-01824///NSC-35552///RW3784///SBB005609///STK397467///AKOS000295878///CS19440///MCULE-6590848957///QC-3303///RS-0369///TRA0067380///VZ30481",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6940006,1668135.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018768310546875, 3278.2041015625), (55.728515625, 1530.7523193359375), (56.965557098388672, 1872.13525390625), (64.083786010742188, 1648.3970947265625), (64.106307983398438, 1564.960693359375), (65.039543151855469, 51382.29296875), (66.042716979980469, 2528.589111328125), (67.935661315917969, 2612.04638671875), (79.379806518554688, 1401.0418701171875), (85.332496643066406, 1768.4879150390625), (86.007087707519531, 3008.825439453125), (91.162895202636719, 1623.5853271484375), (93.0341796875, 14501.5078125), (93.070663452148438, 1966.0631103515625), (98.036888122558594, 2854.9296875), (103.05465698242188, 2864.314208984375), (108.90426635742188, 1806.3759765625), (111.04457092285156, 3301.02783203125), (111.11537933349609, 1611.2840576171875), (111.96915435791016, 1958.508544921875), (121.02883148193359, 72460.875), (121.03964233398438, 8900.4375), (131.04965209960938, 1816.399169921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LCOGJKFAVXDKBI-PHDIDXHHSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00253371259404,"LCOGJKFAVXDKBI-PHDIDXHHSA-N",66446,"CHEBI:32577","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32577",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",{"$nulls":6},126.031694052,"isolevoglucosenone","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2","LCOGJKFAVXDKBI-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",0,1,0,5460915,"http://pubchem.ncbi.nlm.nih.gov/compound/5460915","chebi","isolevoglucosenone///(1R,5R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one///1,6-anhydro-2,3-dideoxy-beta-D-glycero-hex-2-enopyranos-4-ulose///AC1NUTWE///SCHEMBL489017///CHEBI:32577///ZINC22061529///HE259691///6,8-Dioxabicyclo3.2.1oct-3-en-2-one, -///6,8-DIOXABICYCLO[3.2.1]OCT-3-EN-2-ONE,(1R,5R)-///33647-85-7",null,66446,"CHEBI:32577","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32577",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",{"$nulls":6},126.031694052,"isolevoglucosenone","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2","LCOGJKFAVXDKBI-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",0,1,0,5460915,"http://pubchem.ncbi.nlm.nih.gov/compound/5460915","chebi","isolevoglucosenone///(1R,5R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one///1,6-anhydro-2,3-dideoxy-beta-D-glycero-hex-2-enopyranos-4-ulose///AC1NUTWE///SCHEMBL489017///CHEBI:32577///ZINC22061529///HE259691///6,8-Dioxabicyclo3.2.1oct-3-en-2-one, -///6,8-DIOXABICYCLO[3.2.1]OCT-3-EN-2-ONE,(1R,5R)-///33647-85-7",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6940006,1668135.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018768310546875, 3278.2041015625), (55.728515625, 1530.7523193359375), (56.965557098388672, 1872.13525390625), (64.083786010742188, 1648.3970947265625), (64.106307983398438, 1564.960693359375), (65.039543151855469, 51382.29296875), (66.042716979980469, 2528.589111328125), (67.935661315917969, 2612.04638671875), (79.379806518554688, 1401.0418701171875), (85.332496643066406, 1768.4879150390625), (86.007087707519531, 3008.825439453125), (91.162895202636719, 1623.5853271484375), (93.0341796875, 14501.5078125), (93.070663452148438, 1966.0631103515625), (98.036888122558594, 2854.9296875), (103.05465698242188, 2864.314208984375), (108.90426635742188, 1806.3759765625), (111.04457092285156, 3301.02783203125), (111.11537933349609, 1611.2840576171875), (111.96915435791016, 1958.508544921875), (121.02883148193359, 72460.875), (121.03964233398438, 8900.4375), (131.04965209960938, 1816.399169921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QNXPRMJHYUHYKW-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00413765139431,"QNXPRMJHYUHYKW-UHFFFAOYSA-N",101655,"CHEBI:76246","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76246","An alpha-diketone that is the 3,4-diketo derivative of 2-methyl-5-methylenefuran.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"CHEBI:76246","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N",0,1,0,72193704,"http://pubchem.ncbi.nlm.nih.gov/compound/72193704","chebi","CHEBI:76246///2-methyl-5-methylenefuran-3,4(2H,5H)-dione",null,101655,"CHEBI:76246","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76246","An alpha-diketone that is the 3,4-diketo derivative of 2-methyl-5-methylenefuran.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"CHEBI:76246","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N",0,1,0,72193704,"http://pubchem.ncbi.nlm.nih.gov/compound/72193704","chebi","CHEBI:76246///2-methyl-5-methylenefuran-3,4(2H,5H)-dione",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6940006,1668135.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018768310546875, 3278.2041015625), (55.728515625, 1530.7523193359375), (56.965557098388672, 1872.13525390625), (64.083786010742188, 1648.3970947265625), (64.106307983398438, 1564.960693359375), (65.039543151855469, 51382.29296875), (66.042716979980469, 2528.589111328125), (67.935661315917969, 2612.04638671875), (79.379806518554688, 1401.0418701171875), (85.332496643066406, 1768.4879150390625), (86.007087707519531, 3008.825439453125), (91.162895202636719, 1623.5853271484375), (93.0341796875, 14501.5078125), (93.070663452148438, 1966.0631103515625), (98.036888122558594, 2854.9296875), (103.05465698242188, 2864.314208984375), (108.90426635742188, 1806.3759765625), (111.04457092285156, 3301.02783203125), (111.11537933349609, 1611.2840576171875), (111.96915435791016, 1958.508544921875), (121.02883148193359, 72460.875), (121.03964233398438, 8900.4375), (131.04965209960938, 1816.399169921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HITOXZPZGPXYHY-UJURSFKZSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00250636692337,"HITOXZPZGPXYHY-UJURSFKZSA-N",41793,"CHEBI:30999","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30999",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1","HITOXZPZGPXYHY-UJURSFKZSA-N",{"$nulls":6},126.031694052,"Levoglucosenone","InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2","HITOXZPZGPXYHY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1","HITOXZPZGPXYHY-UJURSFKZSA-N",0,1,0,699486,"http://pubchem.ncbi.nlm.nih.gov/compound/699486","chebi","Levoglucosenone///37112-31-5///(1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one///UNII-B7N23SN1LB///B7N23SN1LB///CCRIS 4274///BRN 4859778///1,6-anhydro-3,4-dideoxy-beta-D-glycero-hex-3-enopyranos-2-ulose///(1S)-6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one///6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one, (1S)-///AC1Q2AOZ///SCHEMBL7155405///CHEBI:30999///ZINC78169///HITOXZPZGPXYHY-UJURSFKZSA-N///KST-1A4335///1820AE///AR-1A1668///ZINC00078169///AKOS006345460///OR22203///PS-4213///HE011812///HE339051///LS-62202///ZB002780///FT-0627810///L0150///1,6-Anhydro-3,4-dideoxyhex-3-enopyran-2-ulose///W-202534///(1S,?5R)?-6,8-Dioxabicyclo[3.2.1]oct-2-en-4-one",null,41793,"CHEBI:30999","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30999",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1","HITOXZPZGPXYHY-UJURSFKZSA-N",{"$nulls":6},126.031694052,"Levoglucosenone","InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2","HITOXZPZGPXYHY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1","HITOXZPZGPXYHY-UJURSFKZSA-N",0,1,0,699486,"http://pubchem.ncbi.nlm.nih.gov/compound/699486","chebi","Levoglucosenone///37112-31-5///(1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one///UNII-B7N23SN1LB///B7N23SN1LB///CCRIS 4274///BRN 4859778///1,6-anhydro-3,4-dideoxy-beta-D-glycero-hex-3-enopyranos-2-ulose///(1S)-6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one///6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one, (1S)-///AC1Q2AOZ///SCHEMBL7155405///CHEBI:30999///ZINC78169///HITOXZPZGPXYHY-UJURSFKZSA-N///KST-1A4335///1820AE///AR-1A1668///ZINC00078169///AKOS006345460///OR22203///PS-4213///HE011812///HE339051///LS-62202///ZB002780///FT-0627810///L0150///1,6-Anhydro-3,4-dideoxyhex-3-enopyran-2-ulose///W-202534///(1S,?5R)?-6,8-Dioxabicyclo[3.2.1]oct-2-en-4-one",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6940006,1668135.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018768310546875, 3278.2041015625), (55.728515625, 1530.7523193359375), (56.965557098388672, 1872.13525390625), (64.083786010742188, 1648.3970947265625), (64.106307983398438, 1564.960693359375), (65.039543151855469, 51382.29296875), (66.042716979980469, 2528.589111328125), (67.935661315917969, 2612.04638671875), (79.379806518554688, 1401.0418701171875), (85.332496643066406, 1768.4879150390625), (86.007087707519531, 3008.825439453125), (91.162895202636719, 1623.5853271484375), (93.0341796875, 14501.5078125), (93.070663452148438, 1966.0631103515625), (98.036888122558594, 2854.9296875), (103.05465698242188, 2864.314208984375), (108.90426635742188, 1806.3759765625), (111.04457092285156, 3301.02783203125), (111.11537933349609, 1611.2840576171875), (111.96915435791016, 1958.508544921875), (121.02883148193359, 72460.875), (121.03964233398438, 8900.4375), (131.04965209960938, 1816.399169921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RSZZMVPSHLKFQY-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00738389177345,"RSZZMVPSHLKFQY-UHFFFAOYSA-N",172257,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",0,0,0,{"$nulls":5},172257,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",0,0,0,{"$nulls":5},349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6940006,1668135.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018768310546875, 3278.2041015625), (55.728515625, 1530.7523193359375), (56.965557098388672, 1872.13525390625), (64.083786010742188, 1648.3970947265625), (64.106307983398438, 1564.960693359375), (65.039543151855469, 51382.29296875), (66.042716979980469, 2528.589111328125), (67.935661315917969, 2612.04638671875), (79.379806518554688, 1401.0418701171875), (85.332496643066406, 1768.4879150390625), (86.007087707519531, 3008.825439453125), (91.162895202636719, 1623.5853271484375), (93.0341796875, 14501.5078125), (93.070663452148438, 1966.0631103515625), (98.036888122558594, 2854.9296875), (103.05465698242188, 2864.314208984375), (108.90426635742188, 1806.3759765625), (111.04457092285156, 3301.02783203125), (111.11537933349609, 1611.2840576171875), (111.96915435791016, 1958.508544921875), (121.02883148193359, 72460.875), (121.03964233398438, 8900.4375), (131.04965209960938, 1816.399169921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HPIGCVXMBGOWTF-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00759206595411,"HPIGCVXMBGOWTF-UHFFFAOYSA-N",43513,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"ISOMALTOL","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",0,1,0,18898,"http://pubchem.ncbi.nlm.nih.gov/compound/18898","wikidata","ISOMALTOL///3420-59-5///1-(3-Hydroxy-2-furyl)ethanone///1-(3-hydroxyfuran-2-yl)ethanone///Ethanone, 1-(3-hydroxy-2-furanyl)-///UNII-76NST80C38///iso-maltol///AC1L2D1F///SCHEMBL27812///AC1Q5G47///CTK1C3985///CTK9A5716///3-hydroxyfuran-2-yl methyl ketone///76NST80C38///Ketone, 3-hydroxy-2-furyl methyl///1-(3-Hydroxy-2-furyl)ethanone #///1-(3-hydroxyfuran-2-yl)ethan-1-one///AKOS025296178///ZINC100217569///ZINC100878831///AK321676///HE029041///HE336639///3(2H)-Furanone, 2-(1-hydroxyethylidene)-///3B1-004539///88511-92-6",null,43513,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"ISOMALTOL","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",0,1,0,18898,"http://pubchem.ncbi.nlm.nih.gov/compound/18898","wikidata","ISOMALTOL///3420-59-5///1-(3-Hydroxy-2-furyl)ethanone///1-(3-hydroxyfuran-2-yl)ethanone///Ethanone, 1-(3-hydroxy-2-furanyl)-///UNII-76NST80C38///iso-maltol///AC1L2D1F///SCHEMBL27812///AC1Q5G47///CTK1C3985///CTK9A5716///3-hydroxyfuran-2-yl methyl ketone///76NST80C38///Ketone, 3-hydroxy-2-furyl methyl///1-(3-Hydroxy-2-furyl)ethanone #///1-(3-hydroxyfuran-2-yl)ethan-1-one///AKOS025296178///ZINC100217569///ZINC100878831///AK321676///HE029041///HE336639///3(2H)-Furanone, 2-(1-hydroxyethylidene)-///3B1-004539///88511-92-6",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6940006,1668135.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018768310546875, 3278.2041015625), (55.728515625, 1530.7523193359375), (56.965557098388672, 1872.13525390625), (64.083786010742188, 1648.3970947265625), (64.106307983398438, 1564.960693359375), (65.039543151855469, 51382.29296875), (66.042716979980469, 2528.589111328125), (67.935661315917969, 2612.04638671875), (79.379806518554688, 1401.0418701171875), (85.332496643066406, 1768.4879150390625), (86.007087707519531, 3008.825439453125), (91.162895202636719, 1623.5853271484375), (93.0341796875, 14501.5078125), (93.070663452148438, 1966.0631103515625), (98.036888122558594, 2854.9296875), (103.05465698242188, 2864.314208984375), (108.90426635742188, 1806.3759765625), (111.04457092285156, 3301.02783203125), (111.11537933349609, 1611.2840576171875), (111.96915435791016, 1958.508544921875), (121.02883148193359, 72460.875), (121.03964233398438, 8900.4375), (131.04965209960938, 1816.399169921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SHVCSCWHWMSGTE-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.57726553163e-05,"d":"8.58E-05"},"SHVCSCWHWMSGTE-UHFFFAOYSA-N",113326,"CHEBI:74733","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74733","A pyrimidone that is uracil with a methyl group at position 6.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"6-METHYLURACIL","InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N",0,1,0,12283,"http://pubchem.ncbi.nlm.nih.gov/compound/12283","chebi","6-METHYLURACIL///626-48-2///2,4-Dihydroxy-6-methylpyrimidine///6-methylpyrimidine-2,4(1H,3H)-dione///Pseudothymine///6-methylpyrimidine-2,4-diol///4-Methyluracil///2,4(1H,3H)-Pyrimidinedione, 6-methyl-///Uracil, 6-methyl-///6-Methyl-1H-pyrimidine-2,4-dione///6-Methyl-2,4(1H,3H)-pyrimidinedione///Pseudothymine (VAN)///2,4-Pyrimidinediol, 6-methyl-///NSC 9456///AWD 23-15///UNII-5O052W0G6I///2(1H)-Pyrimidinone, 4-hydroxy-6-methyl-///C5H6N2O2///CHEBI:74733///HSDB 5508///SHVCSCWHWMSGTE-UHFFFAOYSA-N///EINECS 210-949-4///MFCD00006028///AI3-25472///AB-323/25048156///15985-99-6///6-methyl-1,3-dihydropyrimidine-2,4-dione///Metacyl///Methacyl///6-methyl uracil///4-(6)-Methyluracil///PubChem20755///ACMC-20a0ss///ACMC-209n6o///WLN: T6MVMVJ F1///DSSTox_CID_30880///DSSTox_GSID_52308///SCHEMBL60308///24PYRIMIDINEDIONE6methyl///KSC354E4H///ARONIS23909///D115207_ALDRICH///6-methylpyrimidine-2,4-dione///AC1L1Z96///CHEMBL1650614///CTK2F4243///NSC9456///5O052W0G6I///HMS1762E01///ZINC162484",null,113326,"CHEBI:74733","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74733","A pyrimidone that is uracil with a methyl group at position 6.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"6-METHYLURACIL","InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N",0,1,0,12283,"http://pubchem.ncbi.nlm.nih.gov/compound/12283","chebi","6-METHYLURACIL///626-48-2///2,4-Dihydroxy-6-methylpyrimidine///6-methylpyrimidine-2,4(1H,3H)-dione///Pseudothymine///6-methylpyrimidine-2,4-diol///4-Methyluracil///2,4(1H,3H)-Pyrimidinedione, 6-methyl-///Uracil, 6-methyl-///6-Methyl-1H-pyrimidine-2,4-dione///6-Methyl-2,4(1H,3H)-pyrimidinedione///Pseudothymine (VAN)///2,4-Pyrimidinediol, 6-methyl-///NSC 9456///AWD 23-15///UNII-5O052W0G6I///2(1H)-Pyrimidinone, 4-hydroxy-6-methyl-///C5H6N2O2///CHEBI:74733///HSDB 5508///SHVCSCWHWMSGTE-UHFFFAOYSA-N///EINECS 210-949-4///MFCD00006028///AI3-25472///AB-323/25048156///15985-99-6///6-methyl-1,3-dihydropyrimidine-2,4-dione///Metacyl///Methacyl///6-methyl uracil///4-(6)-Methyluracil///PubChem20755///ACMC-20a0ss///ACMC-209n6o///WLN: T6MVMVJ F1///DSSTox_CID_30880///DSSTox_GSID_52308///SCHEMBL60308///24PYRIMIDINEDIONE6methyl///KSC354E4H///ARONIS23909///D115207_ALDRICH///6-methylpyrimidine-2,4-dione///AC1L1Z96///CHEMBL1650614///CTK2F4243///NSC9456///5O052W0G6I///HMS1762E01///ZINC162484",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6940006,1668135.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018768310546875, 3278.2041015625), (55.728515625, 1530.7523193359375), (56.965557098388672, 1872.13525390625), (64.083786010742188, 1648.3970947265625), (64.106307983398438, 1564.960693359375), (65.039543151855469, 51382.29296875), (66.042716979980469, 2528.589111328125), (67.935661315917969, 2612.04638671875), (79.379806518554688, 1401.0418701171875), (85.332496643066406, 1768.4879150390625), (86.007087707519531, 3008.825439453125), (91.162895202636719, 1623.5853271484375), (93.0341796875, 14501.5078125), (93.070663452148438, 1966.0631103515625), (98.036888122558594, 2854.9296875), (103.05465698242188, 2864.314208984375), (108.90426635742188, 1806.3759765625), (111.04457092285156, 3301.02783203125), (111.11537933349609, 1611.2840576171875), (111.96915435791016, 1958.508544921875), (121.02883148193359, 72460.875), (121.03964233398438, 8900.4375), (131.04965209960938, 1816.399169921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WLDPWZQYAVZTTP-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":7.00100244299E-6,"d":"7.00E-06"},"WLDPWZQYAVZTTP-UHFFFAOYSA-N",134877,"CHEBI:74743","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74743","An imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 1 and 2 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-Methyl-1H-imidazole-2-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N",0,1,0,557678,"http://pubchem.ncbi.nlm.nih.gov/compound/557678","chebi","1-Methyl-1H-imidazole-2-carboxylic acid///20485-43-2///1-methylimidazole-2-carboxylic acid///WLDPWZQYAVZTTP-UHFFFAOYSA-N///1-METHYL-1H-2-IMIDAZOLECARBOXYLIC ACID///PubChem8048///AC1LBGQT///ACMC-209fas///AC1Q3YYC///AC1Q5UGD///MEIMD(2)-OH///KSC205S8R///SCHEMBL114011///Jsp004187///SCHEMBL17510050///CHEBI:74743///CTK1A5988///ACN-P000772///ACT07511///ANW-24098///AR-1C4345///MFCD01863421///N-methyl-imidazole-2-carboxylic acid///SBB085637///ZINC19735770///AKOS000122544///AC-3085///CC20801///CM-1469///CS20745///MCULE-4526628775///PB21787///PS-3341///QC-1215///RP00802///Imidazole-2-carboxylic acid, 1-methyl-///AJ-35438///AK-28560///AM803482///BR-28560///HE178178///KB-12760///SC-02310///SY003797///1H-Imidazole-2-carboxylicacid, 1-methyl-///1-Methyl-1H-imidazole-2-carboxylic acid #///1-METHYL-2-IMIDAZOLECARBOXYLIC ACID///AB0023284///AB1001743///Lithium 1-Methyl-1H-imidazole-2-carboxylat",null,134877,"CHEBI:74743","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74743","An imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 1 and 2 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-Methyl-1H-imidazole-2-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N",0,1,0,557678,"http://pubchem.ncbi.nlm.nih.gov/compound/557678","chebi","1-Methyl-1H-imidazole-2-carboxylic acid///20485-43-2///1-methylimidazole-2-carboxylic acid///WLDPWZQYAVZTTP-UHFFFAOYSA-N///1-METHYL-1H-2-IMIDAZOLECARBOXYLIC ACID///PubChem8048///AC1LBGQT///ACMC-209fas///AC1Q3YYC///AC1Q5UGD///MEIMD(2)-OH///KSC205S8R///SCHEMBL114011///Jsp004187///SCHEMBL17510050///CHEBI:74743///CTK1A5988///ACN-P000772///ACT07511///ANW-24098///AR-1C4345///MFCD01863421///N-methyl-imidazole-2-carboxylic acid///SBB085637///ZINC19735770///AKOS000122544///AC-3085///CC20801///CM-1469///CS20745///MCULE-4526628775///PB21787///PS-3341///QC-1215///RP00802///Imidazole-2-carboxylic acid, 1-methyl-///AJ-35438///AK-28560///AM803482///BR-28560///HE178178///KB-12760///SC-02310///SY003797///1H-Imidazole-2-carboxylicacid, 1-methyl-///1-Methyl-1H-imidazole-2-carboxylic acid #///1-METHYL-2-IMIDAZOLECARBOXYLIC ACID///AB0023284///AB1001743///Lithium 1-Methyl-1H-imidazole-2-carboxylat",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6940006,1668135.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018768310546875, 3278.2041015625), (55.728515625, 1530.7523193359375), (56.965557098388672, 1872.13525390625), (64.083786010742188, 1648.3970947265625), (64.106307983398438, 1564.960693359375), (65.039543151855469, 51382.29296875), (66.042716979980469, 2528.589111328125), (67.935661315917969, 2612.04638671875), (79.379806518554688, 1401.0418701171875), (85.332496643066406, 1768.4879150390625), (86.007087707519531, 3008.825439453125), (91.162895202636719, 1623.5853271484375), (93.0341796875, 14501.5078125), (93.070663452148438, 1966.0631103515625), (98.036888122558594, 2854.9296875), (103.05465698242188, 2864.314208984375), (108.90426635742188, 1806.3759765625), (111.04457092285156, 3301.02783203125), (111.11537933349609, 1611.2840576171875), (111.96915435791016, 1958.508544921875), (121.02883148193359, 72460.875), (121.03964233398438, 8900.4375), (131.04965209960938, 1816.399169921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JYKNMRPMJXDBJS-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":6.90082681633e-05,"d":"6.90E-05"},"JYKNMRPMJXDBJS-UHFFFAOYSA-N",58923,"CHEBI:74745","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74745","An  imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 2 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methyl-1H-imidazole-2-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N",0,1,0,557497,"http://pubchem.ncbi.nlm.nih.gov/compound/557497","chebi","4-Methyl-1H-imidazole-2-carboxylic acid///70631-93-5///5-methyl-1H-imidazole-2-carboxylic acid///AC1LBGEB///AC1Q2OJL///AC1Q5UFO///Ambcb4401881///SCHEMBL148063///CHEBI:74745///CTK5D2680///JYKNMRPMJXDBJS-UHFFFAOYSA-N///ACN-P001152///ANW-60163///AR-1G3282///ZINC19093618///AKOS005174592///AKOS006230707///AKOS025394819///AB53262///RP00809///Imidazole-2-carboxylic acid, 4-methyl-///AJ-72174///AK-29453///AN-37730///HE029058///HE142438///KB-39765///4-Methyl-1H-imidazole-2-carboxylic acid #///AB0042026///AB1008871///DB-074328///TR-039386///FT-0083364///FT-0649955///ST24044861///Y9876///4-METHYL-1H-IMIDAZOLE-2-CARBOXYLICACID///Y-5586///4-METHYL-3H-IMIDAZOLE-2-CARBOXYLIC ACID///I14-13202",null,58923,"CHEBI:74745","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74745","An  imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 2 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methyl-1H-imidazole-2-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N",0,1,0,557497,"http://pubchem.ncbi.nlm.nih.gov/compound/557497","chebi","4-Methyl-1H-imidazole-2-carboxylic acid///70631-93-5///5-methyl-1H-imidazole-2-carboxylic acid///AC1LBGEB///AC1Q2OJL///AC1Q5UFO///Ambcb4401881///SCHEMBL148063///CHEBI:74745///CTK5D2680///JYKNMRPMJXDBJS-UHFFFAOYSA-N///ACN-P001152///ANW-60163///AR-1G3282///ZINC19093618///AKOS005174592///AKOS006230707///AKOS025394819///AB53262///RP00809///Imidazole-2-carboxylic acid, 4-methyl-///AJ-72174///AK-29453///AN-37730///HE029058///HE142438///KB-39765///4-Methyl-1H-imidazole-2-carboxylic acid #///AB0042026///AB1008871///DB-074328///TR-039386///FT-0083364///FT-0649955///ST24044861///Y9876///4-METHYL-1H-IMIDAZOLE-2-CARBOXYLICACID///Y-5586///4-METHYL-3H-IMIDAZOLE-2-CARBOXYLIC ACID///I14-13202",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6940006,1668135.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018768310546875, 3278.2041015625), (55.728515625, 1530.7523193359375), (56.965557098388672, 1872.13525390625), (64.083786010742188, 1648.3970947265625), (64.106307983398438, 1564.960693359375), (65.039543151855469, 51382.29296875), (66.042716979980469, 2528.589111328125), (67.935661315917969, 2612.04638671875), (79.379806518554688, 1401.0418701171875), (85.332496643066406, 1768.4879150390625), (86.007087707519531, 3008.825439453125), (91.162895202636719, 1623.5853271484375), (93.0341796875, 14501.5078125), (93.070663452148438, 1966.0631103515625), (98.036888122558594, 2854.9296875), (103.05465698242188, 2864.314208984375), (108.90426635742188, 1806.3759765625), (111.04457092285156, 3301.02783203125), (111.11537933349609, 1611.2840576171875), (111.96915435791016, 1958.508544921875), (121.02883148193359, 72460.875), (121.03964233398438, 8900.4375), (131.04965209960938, 1816.399169921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PRJKNHOMHKJCEJ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.10186300013e-05,"d":"3.10E-05"},"PRJKNHOMHKJCEJ-UHFFFAOYSA-N",96144,"CHEBI:70804///CHEBI:16974///CHEBI:57969","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70804///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16974///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57969","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-4-yl group.///An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-5-yl group.///Conjugate base of imidazol-4-ylacetic acid; major species at pH 7.3.","C5H6N2O2","HMDB02024","http://www.hmdb.ca/metabolites/HMDB02024",null,"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","PRJKNHOMHKJCEJ-UHFFFAOYSA-N",null,"C02835","http://www.genome.jp/dbget-bin/www_bget?C02835",null,null,"4-IMIDAZOLEACETATE",126.042927432,"Imidazole-4-acetic acid","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","PRJKNHOMHKJCEJ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","PRJKNHOMHKJCEJ-UHFFFAOYSA-N",0,1,0,96215,"http://pubchem.ncbi.nlm.nih.gov/compound/96215","msmls///chebi///metacyc///hmdb","Imidazole-4-acetic acid///645-65-8///imidazoleacetic acid///2-(1H-imidazol-5-yl)acetic acid///4(5)-Imidazoleacetate///Imidazolyl-4-acetic acid///IMAC///1H-Imidazole-4-acetic acid///4-Imidazoleacetic acid///4-Imidazoleacetate///(1H-Imidazol-4-yl)-acetic acid///Imidazole-4-acetate///1H-Imidazol-4-ylacetic acid///Lopac-I-0375///Imidazole acetate///Imidazole acetic acid///CHEBI:16974///imidazol-4-ylacetic acid///CHEMBL784///PRJKNHOMHKJCEJ-UHFFFAOYSA-N///2-(1H-imidazol-4-yl)acetic acid///2-(3H-imidazol-4-yl)acetic acid///ST057591///2-imidazol-4-ylacetic acid///IZC///30581-89-6 (Parent)///zlchem 872///imidazole-4acetic acid///Imidazole-4-aceticacid///Spectrum_001878///SpecPlus_000672///Imidazole-5-acetic acid///SCHEMBL49///AC1L3VZN///AC1Q1GTT///1H-Imidazole-5-aceticacid///Biomol-NT_000244///UNII-IGZ30Z24EJ///Imidazoleacetic acid (VAN)///IGZ30Z24EJ///Lopac0_000609///1H-imidazol-5-ylacetic acid///KBioSS_002404///DivK1c_006768///BPBio1_000793///1H-Imidazol-4-ylacetic acid #///BDBM85712///CHEBI:70804///CTK2F3566///CTK7J2192",null,96144,"CHEBI:70804///CHEBI:16974///CHEBI:57969","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70804///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16974///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57969","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-4-yl group.///An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-5-yl group.///Conjugate base of imidazol-4-ylacetic acid; major species at pH 7.3.","C5H6N2O2","HMDB02024","http://www.hmdb.ca/metabolites/HMDB02024",null,"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","PRJKNHOMHKJCEJ-UHFFFAOYSA-N",null,"C02835","http://www.genome.jp/dbget-bin/www_bget?C02835",null,null,"4-IMIDAZOLEACETATE",126.042927432,"Imidazole-4-acetic acid","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","PRJKNHOMHKJCEJ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","PRJKNHOMHKJCEJ-UHFFFAOYSA-N",0,1,0,96215,"http://pubchem.ncbi.nlm.nih.gov/compound/96215","msmls///chebi///metacyc///hmdb","Imidazole-4-acetic acid///645-65-8///imidazoleacetic acid///2-(1H-imidazol-5-yl)acetic acid///4(5)-Imidazoleacetate///Imidazolyl-4-acetic acid///IMAC///1H-Imidazole-4-acetic acid///4-Imidazoleacetic acid///4-Imidazoleacetate///(1H-Imidazol-4-yl)-acetic acid///Imidazole-4-acetate///1H-Imidazol-4-ylacetic acid///Lopac-I-0375///Imidazole acetate///Imidazole acetic acid///CHEBI:16974///imidazol-4-ylacetic acid///CHEMBL784///PRJKNHOMHKJCEJ-UHFFFAOYSA-N///2-(1H-imidazol-4-yl)acetic acid///2-(3H-imidazol-4-yl)acetic acid///ST057591///2-imidazol-4-ylacetic acid///IZC///30581-89-6 (Parent)///zlchem 872///imidazole-4acetic acid///Imidazole-4-aceticacid///Spectrum_001878///SpecPlus_000672///Imidazole-5-acetic acid///SCHEMBL49///AC1L3VZN///AC1Q1GTT///1H-Imidazole-5-aceticacid///Biomol-NT_000244///UNII-IGZ30Z24EJ///Imidazoleacetic acid (VAN)///IGZ30Z24EJ///Lopac0_000609///1H-imidazol-5-ylacetic acid///KBioSS_002404///DivK1c_006768///BPBio1_000793///1H-Imidazol-4-ylacetic acid #///BDBM85712///CHEBI:70804///CTK2F3566///CTK7J2192",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6940006,1668135.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018768310546875, 3278.2041015625), (55.728515625, 1530.7523193359375), (56.965557098388672, 1872.13525390625), (64.083786010742188, 1648.3970947265625), (64.106307983398438, 1564.960693359375), (65.039543151855469, 51382.29296875), (66.042716979980469, 2528.589111328125), (67.935661315917969, 2612.04638671875), (79.379806518554688, 1401.0418701171875), (85.332496643066406, 1768.4879150390625), (86.007087707519531, 3008.825439453125), (91.162895202636719, 1623.5853271484375), (93.0341796875, 14501.5078125), (93.070663452148438, 1966.0631103515625), (98.036888122558594, 2854.9296875), (103.05465698242188, 2864.314208984375), (108.90426635742188, 1806.3759765625), (111.04457092285156, 3301.02783203125), (111.11537933349609, 1611.2840576171875), (111.96915435791016, 1958.508544921875), (121.02883148193359, 72460.875), (121.03964233398438, 8900.4375), (131.04965209960938, 1816.399169921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JREJQAWGQCMSIY-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.67039121874e-05,"d":"3.67E-05"},"JREJQAWGQCMSIY-UHFFFAOYSA-N",56959,"CHEBI:74737","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74737","A member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group substituents at position 5.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-methyl-1H-pyrazole-5-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N",0,1,0,643158,"http://pubchem.ncbi.nlm.nih.gov/compound/643158","chebi","1-methyl-1H-pyrazole-5-carboxylic acid///16034-46-1///1-methylpyrazole-5-carboxylic acid///2-Methyl-2H-pyrazole-3-carboxylic acid///2-methylpyrazole-3-carboxylic acid///1H-pyrazole-5-carboxylic acid, 1-methyl-///CHEBI:74737///5-Carboxy-1-methyl-1H-pyrazole///JREJQAWGQCMSIY-UHFFFAOYSA-N///1-Methyl-1H-pyrazole-5-carboxylicacid///2H-Pyrazole-3-carboxylic acid, 2-methyl-///ZERO/005135///ACMC-209dkx///AC1LD6M5///AC1Q40EK///KSC173G6T///SCHEMBL262323///CHEMBL2287221///CTK0H3369///BB_SC-6188///ALBB-000283///ZINC1049740///ANW-21871///BBL001461///MFCD00464253///SBB000007///STK301313///AKOS000301200///1-methyl-1H-pyrazol-5-carboxylic acid///2-Methyl-2H-pyrazole-3-carboxylicacid///AC-7334///AN-3094///CM-1832///CS17278///LS20083///MCULE-2921786113///PB26026///PS-5369///QC-4532///RP00801///TRA0033802///VP20003///1H-Pyrazole-5-carboxylicacid, 1-methyl-///AJ-24813///AK-33521///BAS 00380246///BC649926///HE029053///HE178301///KB-12797///KB-94556///SC-25328///ST005602///SY005770///1-METHYL-5-PYRAZOLECARBOXYLIC ACID///AB0022585///AB1000572///DB-025018///ST2415401///TC-060575///WT-130153///4CH-012464///AM20080432///FT-0601808///M2494///METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID///W3480///EN300-31077///C-8138///M80042///I04-0391///InChI=1/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9",null,56959,"CHEBI:74737","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74737","A member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group substituents at position 5.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-methyl-1H-pyrazole-5-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N",0,1,0,643158,"http://pubchem.ncbi.nlm.nih.gov/compound/643158","chebi","1-methyl-1H-pyrazole-5-carboxylic acid///16034-46-1///1-methylpyrazole-5-carboxylic acid///2-Methyl-2H-pyrazole-3-carboxylic acid///2-methylpyrazole-3-carboxylic acid///1H-pyrazole-5-carboxylic acid, 1-methyl-///CHEBI:74737///5-Carboxy-1-methyl-1H-pyrazole///JREJQAWGQCMSIY-UHFFFAOYSA-N///1-Methyl-1H-pyrazole-5-carboxylicacid///2H-Pyrazole-3-carboxylic acid, 2-methyl-///ZERO/005135///ACMC-209dkx///AC1LD6M5///AC1Q40EK///KSC173G6T///SCHEMBL262323///CHEMBL2287221///CTK0H3369///BB_SC-6188///ALBB-000283///ZINC1049740///ANW-21871///BBL001461///MFCD00464253///SBB000007///STK301313///AKOS000301200///1-methyl-1H-pyrazol-5-carboxylic acid///2-Methyl-2H-pyrazole-3-carboxylicacid///AC-7334///AN-3094///CM-1832///CS17278///LS20083///MCULE-2921786113///PB26026///PS-5369///QC-4532///RP00801///TRA0033802///VP20003///1H-Pyrazole-5-carboxylicacid, 1-methyl-///AJ-24813///AK-33521///BAS 00380246///BC649926///HE029053///HE178301///KB-12797///KB-94556///SC-25328///ST005602///SY005770///1-METHYL-5-PYRAZOLECARBOXYLIC ACID///AB0022585///AB1000572///DB-025018///ST2415401///TC-060575///WT-130153///4CH-012464///AM20080432///FT-0601808///M2494///METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID///W3480///EN300-31077///C-8138///M80042///I04-0391///InChI=1/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6940006,1668135.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018768310546875, 3278.2041015625), (55.728515625, 1530.7523193359375), (56.965557098388672, 1872.13525390625), (64.083786010742188, 1648.3970947265625), (64.106307983398438, 1564.960693359375), (65.039543151855469, 51382.29296875), (66.042716979980469, 2528.589111328125), (67.935661315917969, 2612.04638671875), (79.379806518554688, 1401.0418701171875), (85.332496643066406, 1768.4879150390625), (86.007087707519531, 3008.825439453125), (91.162895202636719, 1623.5853271484375), (93.0341796875, 14501.5078125), (93.070663452148438, 1966.0631103515625), (98.036888122558594, 2854.9296875), (103.05465698242188, 2864.314208984375), (108.90426635742188, 1806.3759765625), (111.04457092285156, 3301.02783203125), (111.11537933349609, 1611.2840576171875), (111.96915435791016, 1958.508544921875), (121.02883148193359, 72460.875), (121.03964233398438, 8900.4375), (131.04965209960938, 1816.399169921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RWQNBRDOKXIBIV-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.58738699294e-05,"d":"8.59E-05"},"RWQNBRDOKXIBIV-UHFFFAOYSA-N",110500,"CHEBI:17821","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17821","A pyrimidine nucleobase that is uracil in which the hydrogen at position 5 is replaced by a methyl group.","C5H6N2O2","HMDB00262","http://www.hmdb.ca/metabolites/HMDB00262",null,"InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N",null,"C00178","http://www.genome.jp/dbget-bin/www_bget?C00178",null,null,"THYMINE",126.042927432,"thymine","InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N",0,1,0,1135,"http://pubchem.ncbi.nlm.nih.gov/compound/1135","chebi///msmls///wikidata///metacyc///hmdb","thymine///5-methyluracil///65-71-4///Thymin///2,4-Dihydroxy-5-methylpyrimidine///2,4(1H,3H)-Pyrimidinedione, 5-methyl-///5-methylpyrimidine-2,4(1H,3H)-dione///5-methyl-2,4(1H,3H)-pyrimidinedione///Thymin (purine base)///5-Methyl Uracil///5-Methylpyrimidine-2,4-dione///5-Methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione///5-methyl-1H-pyrimidine-2,4-dione///CCRIS 5584///CHEBI:17821///5-Methyl-2,4-dihydroxypyrimidine///NSC14705///CHEMBL993///4-Hydroxy-5-methylpyrimidin-2(1H)-one///AI3-25479///RWQNBRDOKXIBIV-UHFFFAOYSA-N///EINECS 200-616-1///NSC 14705///3059-73-2///5-methyl-1,3-dihydropyrimidine-2,4-dione///Thymine-t///5-methyl-uracil///Thymine (VAN)///(3H)Methylthymidine///Methyl-3H thymidine///Thymine (8CI)///PubChem9313///Thymine-2-14C///AC1L1ASZ///5-methy uracil(Thymine)///UNII-QR26YLT7LT///ACMC-1BI1O///QR26YLT7LT///Epitope ID:167476///Thymine (VAN) (8CI)///AC1Q2QH4///SCHEMBL5235///DSSTox_CID_30914///DSSTox_GSID_52342///5-methylpyrimidine-2,4-diol///KSC492E2J///T0376_SIGMA///T0895_SIGMA///T1033_SIGMA///T9019_SIGMA",null,110500,"CHEBI:17821","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17821","A pyrimidine nucleobase that is uracil in which the hydrogen at position 5 is replaced by a methyl group.","C5H6N2O2","HMDB00262","http://www.hmdb.ca/metabolites/HMDB00262",null,"InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N",null,"C00178","http://www.genome.jp/dbget-bin/www_bget?C00178",null,null,"THYMINE",126.042927432,"thymine","InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N",0,1,0,1135,"http://pubchem.ncbi.nlm.nih.gov/compound/1135","chebi///msmls///wikidata///metacyc///hmdb","thymine///5-methyluracil///65-71-4///Thymin///2,4-Dihydroxy-5-methylpyrimidine///2,4(1H,3H)-Pyrimidinedione, 5-methyl-///5-methylpyrimidine-2,4(1H,3H)-dione///5-methyl-2,4(1H,3H)-pyrimidinedione///Thymin (purine base)///5-Methyl Uracil///5-Methylpyrimidine-2,4-dione///5-Methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione///5-methyl-1H-pyrimidine-2,4-dione///CCRIS 5584///CHEBI:17821///5-Methyl-2,4-dihydroxypyrimidine///NSC14705///CHEMBL993///4-Hydroxy-5-methylpyrimidin-2(1H)-one///AI3-25479///RWQNBRDOKXIBIV-UHFFFAOYSA-N///EINECS 200-616-1///NSC 14705///3059-73-2///5-methyl-1,3-dihydropyrimidine-2,4-dione///Thymine-t///5-methyl-uracil///Thymine (VAN)///(3H)Methylthymidine///Methyl-3H thymidine///Thymine (8CI)///PubChem9313///Thymine-2-14C///AC1L1ASZ///5-methy uracil(Thymine)///UNII-QR26YLT7LT///ACMC-1BI1O///QR26YLT7LT///Epitope ID:167476///Thymine (VAN) (8CI)///AC1Q2QH4///SCHEMBL5235///DSSTox_CID_30914///DSSTox_GSID_52342///5-methylpyrimidine-2,4-diol///KSC492E2J///T0376_SIGMA///T0895_SIGMA///T1033_SIGMA///T9019_SIGMA",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6940006,1668135.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018768310546875, 3278.2041015625), (55.728515625, 1530.7523193359375), (56.965557098388672, 1872.13525390625), (64.083786010742188, 1648.3970947265625), (64.106307983398438, 1564.960693359375), (65.039543151855469, 51382.29296875), (66.042716979980469, 2528.589111328125), (67.935661315917969, 2612.04638671875), (79.379806518554688, 1401.0418701171875), (85.332496643066406, 1768.4879150390625), (86.007087707519531, 3008.825439453125), (91.162895202636719, 1623.5853271484375), (93.0341796875, 14501.5078125), (93.070663452148438, 1966.0631103515625), (98.036888122558594, 2854.9296875), (103.05465698242188, 2864.314208984375), (108.90426635742188, 1806.3759765625), (111.04457092285156, 3301.02783203125), (111.11537933349609, 1611.2840576171875), (111.96915435791016, 1958.508544921875), (121.02883148193359, 72460.875), (121.03964233398438, 8900.4375), (131.04965209960938, 1816.399169921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ULHLTDXPKWELHQ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.7098363132e-06,"d":"2.71E-06"},"ULHLTDXPKWELHQ-UHFFFAOYSA-N",122112,"CHEBI:74747","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74747","An imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 4 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)","ULHLTDXPKWELHQ-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methyl-1H-imidazole-5-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)","ULHLTDXPKWELHQ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)","ULHLTDXPKWELHQ-UHFFFAOYSA-N",0,1,0,73825,"http://pubchem.ncbi.nlm.nih.gov/compound/73825","chebi","4-Methyl-1H-imidazole-5-carboxylic acid///1457-59-6///5-methyl-1H-imidazole-4-carboxylic acid///5-Methyl-3H-imidazole-4-carboxylic acid///5-Methyl-4-imidazolecarboxylic Acid///Imidazole-5-carboxylic acid, 4-methyl-///1H-Imidazole-5-carboxylicacid, 4-methyl-///5-Methyl-1H-4-carboxylic acid///AC1Q5UGM///AC1L2KL7///Ambcb4402344///SCHEMBL266474///CHEBI:74747///CTK0H7878///ULHLTDXPKWELHQ-UHFFFAOYSA-N///ZINC2004010///EINECS 215-944-0///AR-1J2288///SBB050979///STK897772///AKOS005173403///AKOS005638916///Imidazole-5-carboxylic acid,4-methyl-///MCULE-8395032119///1H-Imidazole-5-carboxylicacid,4-methyl-///AJ-63487///AK153096///AM803223///HE029061///HE130241///KB-99211///SY022377///1H-Imidazole-5-carboxylic acid, 4-methyl-///DB-063623///KB-246546///KB-297102///TC-307924///TR-050396///4CH-025106///BB 0253702///R2712///ST24043877///M57015///Y-7301///AB01332349-02///S14-2813",null,122112,"CHEBI:74747","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74747","An imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 4 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)","ULHLTDXPKWELHQ-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methyl-1H-imidazole-5-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)","ULHLTDXPKWELHQ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)","ULHLTDXPKWELHQ-UHFFFAOYSA-N",0,1,0,73825,"http://pubchem.ncbi.nlm.nih.gov/compound/73825","chebi","4-Methyl-1H-imidazole-5-carboxylic acid///1457-59-6///5-methyl-1H-imidazole-4-carboxylic acid///5-Methyl-3H-imidazole-4-carboxylic acid///5-Methyl-4-imidazolecarboxylic Acid///Imidazole-5-carboxylic acid, 4-methyl-///1H-Imidazole-5-carboxylicacid, 4-methyl-///5-Methyl-1H-4-carboxylic acid///AC1Q5UGM///AC1L2KL7///Ambcb4402344///SCHEMBL266474///CHEBI:74747///CTK0H7878///ULHLTDXPKWELHQ-UHFFFAOYSA-N///ZINC2004010///EINECS 215-944-0///AR-1J2288///SBB050979///STK897772///AKOS005173403///AKOS005638916///Imidazole-5-carboxylic acid,4-methyl-///MCULE-8395032119///1H-Imidazole-5-carboxylicacid,4-methyl-///AJ-63487///AK153096///AM803223///HE029061///HE130241///KB-99211///SY022377///1H-Imidazole-5-carboxylic acid, 4-methyl-///DB-063623///KB-246546///KB-297102///TC-307924///TR-050396///4CH-025106///BB 0253702///R2712///ST24043877///M57015///Y-7301///AB01332349-02///S14-2813",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6940006,1668135.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018768310546875, 3278.2041015625), (55.728515625, 1530.7523193359375), (56.965557098388672, 1872.13525390625), (64.083786010742188, 1648.3970947265625), (64.106307983398438, 1564.960693359375), (65.039543151855469, 51382.29296875), (66.042716979980469, 2528.589111328125), (67.935661315917969, 2612.04638671875), (79.379806518554688, 1401.0418701171875), (85.332496643066406, 1768.4879150390625), (86.007087707519531, 3008.825439453125), (91.162895202636719, 1623.5853271484375), (93.0341796875, 14501.5078125), (93.070663452148438, 1966.0631103515625), (98.036888122558594, 2854.9296875), (103.05465698242188, 2864.314208984375), (108.90426635742188, 1806.3759765625), (111.04457092285156, 3301.02783203125), (111.11537933349609, 1611.2840576171875), (111.96915435791016, 1958.508544921875), (121.02883148193359, 72460.875), (121.03964233398438, 8900.4375), (131.04965209960938, 1816.399169921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UPPPWUOZCSMDTR-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.96183699172e-05,"d":"5.96E-05"},"UPPPWUOZCSMDTR-UHFFFAOYSA-N",123161,"CHEBI:74741","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74741","A member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group at position 4.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)","UPPPWUOZCSMDTR-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-methyl-1H-pyrazole-4-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)","UPPPWUOZCSMDTR-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)","UPPPWUOZCSMDTR-UHFFFAOYSA-N",0,1,0,643160,"http://pubchem.ncbi.nlm.nih.gov/compound/643160","chebi","1-methyl-1H-pyrazole-4-carboxylic acid///5952-92-1///1-Methyl-4-pyrazolecarboxylic acid///1-methylpyrazole-4-carboxylic acid///1H-pyrazole-4-carboxylic acid, 1-methyl-///CHEMBL393429///CHEBI:74741///4-Carboxy-1-methyl-1H-pyrazole///1-methylpyrazole-4-carboxylicacid///UPPPWUOZCSMDTR-UHFFFAOYSA-N///zlchem 1243///PubChem16306///PubChem20860///BAS 10145669///AC1LD6MB///AC1Q3YSK///ACMC-209me3///KSC275C4L///SCHEMBL248730///682063_ALDRICH///CTK1H5145///ZLE0018///1-methylpyrazol-4-carboxylic acid///BB_SC-6364///ACN-C001016///ACN-S004301///ALBB-000147///ZINC1088698///1-methyl-pyrazole-4-carboxylic acid///ANW-33289///BBL015776///BDBM50216522///CM-029///GEO-03720///MFCD00159641///SBB000052///STK256630///Methyl-1H-pyrazole-4-carboxylic acid///AKOS000206893///ACN-001016///CS19177///MCULE-4399518565///PB27447///PS-3985///QC-2449///RP19674///RP19677///TRA-0197841///1-methyl-1 h-pyrazole-4-carboxylic acid///AJ-25017",null,123161,"CHEBI:74741","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74741","A member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group at position 4.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)","UPPPWUOZCSMDTR-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-methyl-1H-pyrazole-4-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)","UPPPWUOZCSMDTR-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)","UPPPWUOZCSMDTR-UHFFFAOYSA-N",0,1,0,643160,"http://pubchem.ncbi.nlm.nih.gov/compound/643160","chebi","1-methyl-1H-pyrazole-4-carboxylic acid///5952-92-1///1-Methyl-4-pyrazolecarboxylic acid///1-methylpyrazole-4-carboxylic acid///1H-pyrazole-4-carboxylic acid, 1-methyl-///CHEMBL393429///CHEBI:74741///4-Carboxy-1-methyl-1H-pyrazole///1-methylpyrazole-4-carboxylicacid///UPPPWUOZCSMDTR-UHFFFAOYSA-N///zlchem 1243///PubChem16306///PubChem20860///BAS 10145669///AC1LD6MB///AC1Q3YSK///ACMC-209me3///KSC275C4L///SCHEMBL248730///682063_ALDRICH///CTK1H5145///ZLE0018///1-methylpyrazol-4-carboxylic acid///BB_SC-6364///ACN-C001016///ACN-S004301///ALBB-000147///ZINC1088698///1-methyl-pyrazole-4-carboxylic acid///ANW-33289///BBL015776///BDBM50216522///CM-029///GEO-03720///MFCD00159641///SBB000052///STK256630///Methyl-1H-pyrazole-4-carboxylic acid///AKOS000206893///ACN-001016///CS19177///MCULE-4399518565///PB27447///PS-3985///QC-2449///RP19674///RP19677///TRA-0197841///1-methyl-1 h-pyrazole-4-carboxylic acid///AJ-25017",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6940006,1668135.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018768310546875, 3278.2041015625), (55.728515625, 1530.7523193359375), (56.965557098388672, 1872.13525390625), (64.083786010742188, 1648.3970947265625), (64.106307983398438, 1564.960693359375), (65.039543151855469, 51382.29296875), (66.042716979980469, 2528.589111328125), (67.935661315917969, 2612.04638671875), (79.379806518554688, 1401.0418701171875), (85.332496643066406, 1768.4879150390625), (86.007087707519531, 3008.825439453125), (91.162895202636719, 1623.5853271484375), (93.0341796875, 14501.5078125), (93.070663452148438, 1966.0631103515625), (98.036888122558594, 2854.9296875), (103.05465698242188, 2864.314208984375), (108.90426635742188, 1806.3759765625), (111.04457092285156, 3301.02783203125), (111.11537933349609, 1611.2840576171875), (111.96915435791016, 1958.508544921875), (121.02883148193359, 72460.875), (121.03964233398438, 8900.4375), (131.04965209960938, 1816.399169921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QAFBDRSXXHEXGB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.02427931589e-07,"d":"2.02E-07"},"QAFBDRSXXHEXGB-UHFFFAOYSA-N",98314,"CHEBI:70801","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70801","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-1-yl group.","C5H6N2O2","HMDB29736","http://www.hmdb.ca/metabolites/HMDB29736",null,"InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)","QAFBDRSXXHEXGB-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"2-(1H-Imidazol-1-Yl)Acetic Acid","InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)","QAFBDRSXXHEXGB-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)","QAFBDRSXXHEXGB-UHFFFAOYSA-N",0,1,0,656129,"http://pubchem.ncbi.nlm.nih.gov/compound/656129","chebi///hmdb","2-(1H-Imidazol-1-Yl)Acetic Acid///Imidazol-1-yl-acetic acid///22884-10-2///1H-imidazole-1-acetic acid///1H-imidazol-1-ylacetic acid///(1-Imidazolyl)acetic Acid///1-Imidazoleacetic Acid///imidazol-1-ylacetic acid///imidazol-1-yl acetic acid///2-imidazol-1-ylacetic acid///CHEBI:70801///Imidazole-1-acetic acid///1-(Carboxymethyl)imidazole///UNII-WHC1J1G932///2-(1-Imidazolyl)acetic Acid///2-(imidazol-1-yl)acetic acid///CHEMBL297390///2-(imidazole-1-yl)-acetic acid///2-imidazolylacetic acid///AC1LCU9F///Imidazol-1-yl-aceticacid///AC1Q75UT///1h-imidazolylacetic acid hcl///ACMC-1CB43///SCHEMBL77978///2-(N-Imidazolyl)acetic Acid///KSC201S8N///MLS000074022///1H-imidazole-1-ylacetic acid///IMI045///WHC1J1G932///Jsp004612///[1H-imidazol-1-yl]acetic acid///CTK1A1986///QAFBDRSXXHEXGB-UHFFFAOYSA-///QAFBDRSXXHEXGB-UHFFFAOYSA-N///BB_SC-8405///HMS1684C18///HMS2349E08///Zoledronic acid related compound A///ACN-S002893///ALBB-000273///AN-102///ANW-24984///BBL001468///BDBM50026406///CI-122///MFCD01721800///SBB010182///STK260846",null,98314,"CHEBI:70801","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70801","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-1-yl group.","C5H6N2O2","HMDB29736","http://www.hmdb.ca/metabolites/HMDB29736",null,"InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)","QAFBDRSXXHEXGB-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"2-(1H-Imidazol-1-Yl)Acetic Acid","InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)","QAFBDRSXXHEXGB-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)","QAFBDRSXXHEXGB-UHFFFAOYSA-N",0,1,0,656129,"http://pubchem.ncbi.nlm.nih.gov/compound/656129","chebi///hmdb","2-(1H-Imidazol-1-Yl)Acetic Acid///Imidazol-1-yl-acetic acid///22884-10-2///1H-imidazole-1-acetic acid///1H-imidazol-1-ylacetic acid///(1-Imidazolyl)acetic Acid///1-Imidazoleacetic Acid///imidazol-1-ylacetic acid///imidazol-1-yl acetic acid///2-imidazol-1-ylacetic acid///CHEBI:70801///Imidazole-1-acetic acid///1-(Carboxymethyl)imidazole///UNII-WHC1J1G932///2-(1-Imidazolyl)acetic Acid///2-(imidazol-1-yl)acetic acid///CHEMBL297390///2-(imidazole-1-yl)-acetic acid///2-imidazolylacetic acid///AC1LCU9F///Imidazol-1-yl-aceticacid///AC1Q75UT///1h-imidazolylacetic acid hcl///ACMC-1CB43///SCHEMBL77978///2-(N-Imidazolyl)acetic Acid///KSC201S8N///MLS000074022///1H-imidazole-1-ylacetic acid///IMI045///WHC1J1G932///Jsp004612///[1H-imidazol-1-yl]acetic acid///CTK1A1986///QAFBDRSXXHEXGB-UHFFFAOYSA-///QAFBDRSXXHEXGB-UHFFFAOYSA-N///BB_SC-8405///HMS1684C18///HMS2349E08///Zoledronic acid related compound A///ACN-S002893///ALBB-000273///AN-102///ANW-24984///BBL001468///BDBM50026406///CI-122///MFCD01721800///SBB010182///STK260846",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6940006,1668135.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018768310546875, 3278.2041015625), (55.728515625, 1530.7523193359375), (56.965557098388672, 1872.13525390625), (64.083786010742188, 1648.3970947265625), (64.106307983398438, 1564.960693359375), (65.039543151855469, 51382.29296875), (66.042716979980469, 2528.589111328125), (67.935661315917969, 2612.04638671875), (79.379806518554688, 1401.0418701171875), (85.332496643066406, 1768.4879150390625), (86.007087707519531, 3008.825439453125), (91.162895202636719, 1623.5853271484375), (93.0341796875, 14501.5078125), (93.070663452148438, 1966.0631103515625), (98.036888122558594, 2854.9296875), (103.05465698242188, 2864.314208984375), (108.90426635742188, 1806.3759765625), (111.04457092285156, 3301.02783203125), (111.11537933349609, 1611.2840576171875), (111.96915435791016, 1958.508544921875), (121.02883148193359, 72460.875), (121.03964233398438, 8900.4375), (131.04965209960938, 1816.399169921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FNHVVMJBCILJGA-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000321828727092,"FNHVVMJBCILJGA-UHFFFAOYSA-N",29911,"CHEBI:74740","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74740","A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 4 and 3 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-METHYLPYRAZOLE-3-CARBOXYLIC ACID","InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N",0,1,0,5324580,"http://pubchem.ncbi.nlm.nih.gov/compound/5324580","chebi","4-METHYLPYRAZOLE-3-CARBOXYLIC ACID///82231-51-4///4-methyl-1H-pyrazole-3-carboxylic acid///4-methyl-2H-pyrazole-3-carboxylic Acid///4-methyl-1H-pyrazole-5-carboxylic acid///1H-Pyrazole-3-carboxylic acid, 4-methyl-///PubChem19201///ACMC-209pnu///AC1NT5BU///SCHEMBL950861///CHEBI:74740///CTK2I6718///FNHVVMJBCILJGA-UHFFFAOYSA-N///6212AJ///ANW-37528///KM2110///ZINC26898508///AKOS006375426///AKOS022667856///TRA0032746///4-METHYLPYRAZOLE-5-CARBOXYLICACID///AJ-83193///AK-83318///HE029057///HE142574///SC-52505///SY008321///4-METHYLPYRAZOLE-5-CARBOXYLIC ACID///AB1001096///DB-075825///KB-242846///TC-126273///InChI=1/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9",null,29911,"CHEBI:74740","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74740","A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 4 and 3 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-METHYLPYRAZOLE-3-CARBOXYLIC ACID","InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N",0,1,0,5324580,"http://pubchem.ncbi.nlm.nih.gov/compound/5324580","chebi","4-METHYLPYRAZOLE-3-CARBOXYLIC ACID///82231-51-4///4-methyl-1H-pyrazole-3-carboxylic acid///4-methyl-2H-pyrazole-3-carboxylic Acid///4-methyl-1H-pyrazole-5-carboxylic acid///1H-Pyrazole-3-carboxylic acid, 4-methyl-///PubChem19201///ACMC-209pnu///AC1NT5BU///SCHEMBL950861///CHEBI:74740///CTK2I6718///FNHVVMJBCILJGA-UHFFFAOYSA-N///6212AJ///ANW-37528///KM2110///ZINC26898508///AKOS006375426///AKOS022667856///TRA0032746///4-METHYLPYRAZOLE-5-CARBOXYLICACID///AJ-83193///AK-83318///HE029057///HE142574///SC-52505///SY008321///4-METHYLPYRAZOLE-5-CARBOXYLIC ACID///AB1001096///DB-075825///KB-242846///TC-126273///InChI=1/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6940006,1668135.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018768310546875, 3278.2041015625), (55.728515625, 1530.7523193359375), (56.965557098388672, 1872.13525390625), (64.083786010742188, 1648.3970947265625), (64.106307983398438, 1564.960693359375), (65.039543151855469, 51382.29296875), (66.042716979980469, 2528.589111328125), (67.935661315917969, 2612.04638671875), (79.379806518554688, 1401.0418701171875), (85.332496643066406, 1768.4879150390625), (86.007087707519531, 3008.825439453125), (91.162895202636719, 1623.5853271484375), (93.0341796875, 14501.5078125), (93.070663452148438, 1966.0631103515625), (98.036888122558594, 2854.9296875), (103.05465698242188, 2864.314208984375), (108.90426635742188, 1806.3759765625), (111.04457092285156, 3301.02783203125), (111.11537933349609, 1611.2840576171875), (111.96915435791016, 1958.508544921875), (121.02883148193359, 72460.875), (121.03964233398438, 8900.4375), (131.04965209960938, 1816.399169921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HLYYXPDTFLUERX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000283646844441,"HLYYXPDTFLUERX-UHFFFAOYSA-N",42694,"CHEBI:74742","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74742","A member of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 3 and 4 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"3-Methyl-1H-pyrazole-4-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N",0,1,0,557600,"http://pubchem.ncbi.nlm.nih.gov/compound/557600","chebi","3-Methyl-1H-pyrazole-4-carboxylic acid///40704-11-8///5-methyl-1H-pyrazole-4-carboxylic acid///3-Methylpyrazole-4-carboxylic acid///1035225-22-9///HLYYXPDTFLUERX-UHFFFAOYSA-N///3-methyl-pyrazole-4-carboxylic acid///3-methyl-2H-pyrazole-4-carboxylic acid///ZERO/005275///AC1LBGKW///AC1Q2ETV///AC1Q2Q5C///AC1Q5UC6///KSC235M6H///SCHEMBL263529///644919_ALDRICH///CHEBI:74742///CTK1D5663///CTK8B7521///BB_SC-6431///BB_SC-7363///5-Methylpyrazole-4-carboxylic acid///ALBB-005391///ZINC8700060///ANW-48874///ANW-57560///AR-1F4574///BBL011874///MFCD00608153///SBB013290///STK500937///AKOS000111464///AKOS000263856///AKOS025394089///AB06539///CS18295///MCULE-3024852965///RP19616///RP19679///1H-Pyrazole-4-carboxylicacid, 3-methyl-///AJ-58330///AJ-70859///AK-39586///AK-76108///BAS 10143383///BR-39586///HE021541///HE147644///KB-32683///KB-99214///SC-53982///SY013801///TS-01652///1H-Pyrazole-4-carboxylic acid, 3-methyl-///3-Methyl-1H-pyrazole-4-carboxylic acid #///AB0024785///ST2417785///ST4113240///TC-146305///TL8002957///TR-032273///4CH-012985///BB 0216334///BB 0237696///FT-0677171///W6126///3-METHYL-1H-PYRAZOLE-4-CARBOXYLICACID///EN300-27672///L-3600///S-4450///A825247///A1-00168///I04-4607///T6980951///F3379-1064",null,42694,"CHEBI:74742","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74742","A member of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 3 and 4 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"3-Methyl-1H-pyrazole-4-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N",0,1,0,557600,"http://pubchem.ncbi.nlm.nih.gov/compound/557600","chebi","3-Methyl-1H-pyrazole-4-carboxylic acid///40704-11-8///5-methyl-1H-pyrazole-4-carboxylic acid///3-Methylpyrazole-4-carboxylic acid///1035225-22-9///HLYYXPDTFLUERX-UHFFFAOYSA-N///3-methyl-pyrazole-4-carboxylic acid///3-methyl-2H-pyrazole-4-carboxylic acid///ZERO/005275///AC1LBGKW///AC1Q2ETV///AC1Q2Q5C///AC1Q5UC6///KSC235M6H///SCHEMBL263529///644919_ALDRICH///CHEBI:74742///CTK1D5663///CTK8B7521///BB_SC-6431///BB_SC-7363///5-Methylpyrazole-4-carboxylic acid///ALBB-005391///ZINC8700060///ANW-48874///ANW-57560///AR-1F4574///BBL011874///MFCD00608153///SBB013290///STK500937///AKOS000111464///AKOS000263856///AKOS025394089///AB06539///CS18295///MCULE-3024852965///RP19616///RP19679///1H-Pyrazole-4-carboxylicacid, 3-methyl-///AJ-58330///AJ-70859///AK-39586///AK-76108///BAS 10143383///BR-39586///HE021541///HE147644///KB-32683///KB-99214///SC-53982///SY013801///TS-01652///1H-Pyrazole-4-carboxylic acid, 3-methyl-///3-Methyl-1H-pyrazole-4-carboxylic acid #///AB0024785///ST2417785///ST4113240///TC-146305///TL8002957///TR-032273///4CH-012985///BB 0216334///BB 0237696///FT-0677171///W6126///3-METHYL-1H-PYRAZOLE-4-CARBOXYLICACID///EN300-27672///L-3600///S-4450///A825247///A1-00168///I04-4607///T6980951///F3379-1064",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6940006,1668135.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018768310546875, 3278.2041015625), (55.728515625, 1530.7523193359375), (56.965557098388672, 1872.13525390625), (64.083786010742188, 1648.3970947265625), (64.106307983398438, 1564.960693359375), (65.039543151855469, 51382.29296875), (66.042716979980469, 2528.589111328125), (67.935661315917969, 2612.04638671875), (79.379806518554688, 1401.0418701171875), (85.332496643066406, 1768.4879150390625), (86.007087707519531, 3008.825439453125), (91.162895202636719, 1623.5853271484375), (93.0341796875, 14501.5078125), (93.070663452148438, 1966.0631103515625), (98.036888122558594, 2854.9296875), (103.05465698242188, 2864.314208984375), (108.90426635742188, 1806.3759765625), (111.04457092285156, 3301.02783203125), (111.11537933349609, 1611.2840576171875), (111.96915435791016, 1958.508544921875), (121.02883148193359, 72460.875), (121.03964233398438, 8900.4375), (131.04965209960938, 1816.399169921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XBCXJKGHPABGSD-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.55413826996E-4,"XBCXJKGHPABGSD-UHFFFAOYSA-N",139170,"CHEBI:69445","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69445","A pyrimidone that is uracil with a methyl group substituent at position 1.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-METHYLURACIL","InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N",0,1,0,12009,"http://pubchem.ncbi.nlm.nih.gov/compound/12009","chebi","1-METHYLURACIL///615-77-0///1-Methyl-2,4(1H,3H)-pyrimidinedione///1-methylpyrimidine-2,4(1H,3H)-dione///1-methylpyrimidine-2,4-dione///Uracil, 1-methyl-///2,4(1H,3H)-Pyrimidinedione, 1-methyl-///XBCXJKGHPABGSD-UHFFFAOYSA-N///NSC44432///NSC 44432///27942-00-3///ST51038140///AC1L1YN3///AC1Q3YW3///SCHEMBL35355///Uracil, 1-methyl- (8CI)///293768_ALDRICH///SCHEMBL12677264///CHEBI:69445///CTK4G0503///HMS1741M02///ZINC409298///1-methyl-1h-pyrimidine-2,4-dione///2,3H)-Pyrimidinedione, 1-methyl-///GEO-01979///NSC-44432///ZINC00409298///2,4(1H,3H)-Pyrimidinedione,methyl-///AKOS001204335///MCULE-4954410074///VP50016///AK307490///AN-46578///HC210055///HE000443///HE177918///HE177919///SC-69827///ZB013928///1-Methyl-2,4(1H,3H)-pyrimidinedione #///1-methyl-1,3-dihydropyrimidine-2,4-dione///AB0113765///DB-053936///KB-160013///FT-0608099///EN300-23560///W-6320///2,4(1H,3H)-Pyrimidinedione, 1-methyl- (9CI)///A833314///I03-1542",null,139170,"CHEBI:69445","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69445","A pyrimidone that is uracil with a methyl group substituent at position 1.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-METHYLURACIL","InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N",0,1,0,12009,"http://pubchem.ncbi.nlm.nih.gov/compound/12009","chebi","1-METHYLURACIL///615-77-0///1-Methyl-2,4(1H,3H)-pyrimidinedione///1-methylpyrimidine-2,4(1H,3H)-dione///1-methylpyrimidine-2,4-dione///Uracil, 1-methyl-///2,4(1H,3H)-Pyrimidinedione, 1-methyl-///XBCXJKGHPABGSD-UHFFFAOYSA-N///NSC44432///NSC 44432///27942-00-3///ST51038140///AC1L1YN3///AC1Q3YW3///SCHEMBL35355///Uracil, 1-methyl- (8CI)///293768_ALDRICH///SCHEMBL12677264///CHEBI:69445///CTK4G0503///HMS1741M02///ZINC409298///1-methyl-1h-pyrimidine-2,4-dione///2,3H)-Pyrimidinedione, 1-methyl-///GEO-01979///NSC-44432///ZINC00409298///2,4(1H,3H)-Pyrimidinedione,methyl-///AKOS001204335///MCULE-4954410074///VP50016///AK307490///AN-46578///HC210055///HE000443///HE177918///HE177919///SC-69827///ZB013928///1-Methyl-2,4(1H,3H)-pyrimidinedione #///1-methyl-1,3-dihydropyrimidine-2,4-dione///AB0113765///DB-053936///KB-160013///FT-0608099///EN300-23560///W-6320///2,4(1H,3H)-Pyrimidinedione, 1-methyl- (9CI)///A833314///I03-1542",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6940006,1668135.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018768310546875, 3278.2041015625), (55.728515625, 1530.7523193359375), (56.965557098388672, 1872.13525390625), (64.083786010742188, 1648.3970947265625), (64.106307983398438, 1564.960693359375), (65.039543151855469, 51382.29296875), (66.042716979980469, 2528.589111328125), (67.935661315917969, 2612.04638671875), (79.379806518554688, 1401.0418701171875), (85.332496643066406, 1768.4879150390625), (86.007087707519531, 3008.825439453125), (91.162895202636719, 1623.5853271484375), (93.0341796875, 14501.5078125), (93.070663452148438, 1966.0631103515625), (98.036888122558594, 2854.9296875), (103.05465698242188, 2864.314208984375), (108.90426635742188, 1806.3759765625), (111.04457092285156, 3301.02783203125), (111.11537933349609, 1611.2840576171875), (111.96915435791016, 1958.508544921875), (121.02883148193359, 72460.875), (121.03964233398438, 8900.4375), (131.04965209960938, 1816.399169921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QAVYOWFNXMHVEL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000258508968172,"QAVYOWFNXMHVEL-UHFFFAOYSA-N",242,{"$nulls":3},"C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methylpyridazine-3,6-diol","InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N",0,1,0,79826,"http://pubchem.ncbi.nlm.nih.gov/compound/79826","MetAtlas","4-Methylpyridazine-3,6-diol///3,6-Dihydroxy-4-methylpyridazine///5754-18-7///4-Methyl-3,6-pyridazinediol///1,2-Dihydro-4-methyl-3,6-pyridazinedione///4-methyl-1,2-dihydropyridazine-3,6-dione///QAVYOWFNXMHVEL-UHFFFAOYSA-N///STK359432///4-Methyl-1,2-dihydro-pyridazine-3,6-dione///3,6-Pyridazinedione, 1,2-dihydro-4-methyl-///AC-907/30003041///3, 1,2-dihydro-4-methyl-///2-Butenedioic acid, cyclic hydrazide, (Z)-///NSC58527///ACMC-1AQJA///4-Methylmaleic hydrazide///AC1Q6CEH///Methylmaleic Acid Hydrazide///KSC495K0D///SCHEMBL344367///668141_ALDRICH///AC1L2Y86///SCHEMBL10722226///4-Methyl-3,6-pyridazinediol #///CTK3J5501///CTK8E1622///EBD27509///NSC48830///ZINC8616895///EINECS 227-276-7///ANW-45101///AR-1G3815///GEO-01105///NSC-48830///NSC-58527///RW2867///SBB079260///AKOS003397543///AKOS005258366///Pyridazine, 3,6-dihydroxy-4-methyl-///CD-1614///MCULE-6634066970///NE10852///PB15638///QC-2523///4-METHYL-3,6-DIHYDROXYPYRIDAZINE///AJ-57772///AK-59829///HE019858///HE130649///KB-28925///KB-98257///SY020308///AB0009648///AB1011571///AI3-62484///DB-028315///KB-242847///ST2405901///TC-072599///TL8007090///4CH-018250///FT-0688098///M2182///C-8000///W-200440///I14-10641///2-Butenedioic acid, 2-methyl-, cyclic hydrazide, (Z)-",null,242,{"$nulls":3},"C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methylpyridazine-3,6-diol","InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N",0,1,0,79826,"http://pubchem.ncbi.nlm.nih.gov/compound/79826","MetAtlas","4-Methylpyridazine-3,6-diol///3,6-Dihydroxy-4-methylpyridazine///5754-18-7///4-Methyl-3,6-pyridazinediol///1,2-Dihydro-4-methyl-3,6-pyridazinedione///4-methyl-1,2-dihydropyridazine-3,6-dione///QAVYOWFNXMHVEL-UHFFFAOYSA-N///STK359432///4-Methyl-1,2-dihydro-pyridazine-3,6-dione///3,6-Pyridazinedione, 1,2-dihydro-4-methyl-///AC-907/30003041///3, 1,2-dihydro-4-methyl-///2-Butenedioic acid, cyclic hydrazide, (Z)-///NSC58527///ACMC-1AQJA///4-Methylmaleic hydrazide///AC1Q6CEH///Methylmaleic Acid Hydrazide///KSC495K0D///SCHEMBL344367///668141_ALDRICH///AC1L2Y86///SCHEMBL10722226///4-Methyl-3,6-pyridazinediol #///CTK3J5501///CTK8E1622///EBD27509///NSC48830///ZINC8616895///EINECS 227-276-7///ANW-45101///AR-1G3815///GEO-01105///NSC-48830///NSC-58527///RW2867///SBB079260///AKOS003397543///AKOS005258366///Pyridazine, 3,6-dihydroxy-4-methyl-///CD-1614///MCULE-6634066970///NE10852///PB15638///QC-2523///4-METHYL-3,6-DIHYDROXYPYRIDAZINE///AJ-57772///AK-59829///HE019858///HE130649///KB-28925///KB-98257///SY020308///AB0009648///AB1011571///AI3-62484///DB-028315///KB-242847///ST2405901///TC-072599///TL8007090///4CH-018250///FT-0688098///M2182///C-8000///W-200440///I14-10641///2-Butenedioic acid, 2-methyl-, cyclic hydrazide, (Z)-",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6940006,1668135.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018768310546875, 3278.2041015625), (55.728515625, 1530.7523193359375), (56.965557098388672, 1872.13525390625), (64.083786010742188, 1648.3970947265625), (64.106307983398438, 1564.960693359375), (65.039543151855469, 51382.29296875), (66.042716979980469, 2528.589111328125), (67.935661315917969, 2612.04638671875), (79.379806518554688, 1401.0418701171875), (85.332496643066406, 1768.4879150390625), (86.007087707519531, 3008.825439453125), (91.162895202636719, 1623.5853271484375), (93.0341796875, 14501.5078125), (93.070663452148438, 1966.0631103515625), (98.036888122558594, 2854.9296875), (103.05465698242188, 2864.314208984375), (108.90426635742188, 1806.3759765625), (111.04457092285156, 3301.02783203125), (111.11537933349609, 1611.2840576171875), (111.96915435791016, 1958.508544921875), (121.02883148193359, 72460.875), (121.03964233398438, 8900.4375), (131.04965209960938, 1816.399169921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WUJUYHMGDPTLMG-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.09174160355e-05,"d":"3.09E-05"},"WUJUYHMGDPTLMG-UHFFFAOYSA-N",137374,"CHEBI:70806","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70806","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-2-yl group.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9)","WUJUYHMGDPTLMG-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"2-(1H-Imidazol-2-yl)acetic acid","InChI=1S/C5H6N2O2/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9)","WUJUYHMGDPTLMG-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9)","WUJUYHMGDPTLMG-UHFFFAOYSA-N",0,1,0,17935379,"http://pubchem.ncbi.nlm.nih.gov/compound/17935379","chebi","2-(1H-Imidazol-2-yl)acetic acid///189502-92-9///1H-Imidazole-2-acetic acid///1H-imidazol-2-ylacetic acid///UNII-Y47072X58S///CHEBI:70806///CHEMBL1773936///2-Imidazoleacetic acid///Imidazole-2-acetic acid///imidazol-2-ylacetic acid///SCHEMBL360337///CHEMBL1789635///CTK1C1325///6377AD///9876AA///ANW-61911///BDBM50026407///STL454233///ZINC66348452///AKOS004117857///ACN-000320///Y47072X58S///AK-78075///BC237657///HE274658///QC-11612///SC-22264///DB-065694///KB-218930///TC-150656///4CH-004464///ST24039074///I14-13799",null,137374,"CHEBI:70806","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70806","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-2-yl group.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9)","WUJUYHMGDPTLMG-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"2-(1H-Imidazol-2-yl)acetic acid","InChI=1S/C5H6N2O2/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9)","WUJUYHMGDPTLMG-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9)","WUJUYHMGDPTLMG-UHFFFAOYSA-N",0,1,0,17935379,"http://pubchem.ncbi.nlm.nih.gov/compound/17935379","chebi","2-(1H-Imidazol-2-yl)acetic acid///189502-92-9///1H-Imidazole-2-acetic acid///1H-imidazol-2-ylacetic acid///UNII-Y47072X58S///CHEBI:70806///CHEMBL1773936///2-Imidazoleacetic acid///Imidazole-2-acetic acid///imidazol-2-ylacetic acid///SCHEMBL360337///CHEMBL1789635///CTK1C1325///6377AD///9876AA///ANW-61911///BDBM50026407///STL454233///ZINC66348452///AKOS004117857///ACN-000320///Y47072X58S///AK-78075///BC237657///HE274658///QC-11612///SC-22264///DB-065694///KB-218930///TC-150656///4CH-004464///ST24039074///I14-13799",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6940006,1668135.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018768310546875, 3278.2041015625), (55.728515625, 1530.7523193359375), (56.965557098388672, 1872.13525390625), (64.083786010742188, 1648.3970947265625), (64.106307983398438, 1564.960693359375), (65.039543151855469, 51382.29296875), (66.042716979980469, 2528.589111328125), (67.935661315917969, 2612.04638671875), (79.379806518554688, 1401.0418701171875), (85.332496643066406, 1768.4879150390625), (86.007087707519531, 3008.825439453125), (91.162895202636719, 1623.5853271484375), (93.0341796875, 14501.5078125), (93.070663452148438, 1966.0631103515625), (98.036888122558594, 2854.9296875), (103.05465698242188, 2864.314208984375), (108.90426635742188, 1806.3759765625), (111.04457092285156, 3301.02783203125), (111.11537933349609, 1611.2840576171875), (111.96915435791016, 1958.508544921875), (121.02883148193359, 72460.875), (121.03964233398438, 8900.4375), (131.04965209960938, 1816.399169921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VPLZGVOSFFCKFC-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000155515441911,"VPLZGVOSFFCKFC-UHFFFAOYSA-N",129732,"CHEBI:74732","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74732","A pyrimidone that is uracil with a methyl group at position 3.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"3-Methyluracil","InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N",0,1,0,79066,"http://pubchem.ncbi.nlm.nih.gov/compound/79066","chebi///wikidata","3-Methyluracil///3-methylpyrimidine-2,4(1H,3H)-dione///608-34-4///Uracil, methyl-///3-methyl-1H-pyrimidine-2,4-dione///3-MeU///Methyl-2,4(1H,3H)-pyrimidinedione///2,4(1H,3H)-Pyrimidinedione, methyl-///3-methyl-2,4(1H,3H)-pyrimidinedione///2,4(1H,3H)-Pyrimidinedione, 3-methyl-///2(1H)-Pyrimidinone, 6-hydroxy-1-methyl-///AC-907/25014072///3-methyl-1,3-dihydropyrimidine-2,4-dione///3-methyl uracil///[3H]-Methyluracil///AC1L2WKY///AC1Q6CT9///SCHEMBL40761///M6631_SIGMA///SCHEMBL13242249///CHEBI:74732///CTK1I0040///CTK5B2314///2,4-Dihydroxy-3-methylpyrimidine///VPLZGVOSFFCKFC-UHFFFAOYSA-N///NSC45626///ZINC8765763///2,3H)-Pyrimidinedione, 3-methyl-///AR-1F4581///MFCD00038014///NSC 45626///NSC-45626///SBB004255///ZINC08765763///AKOS002304012///AKOS003348643///MCULE-5392412214///2,4(1H,3H)-Pyrimidinedione,3-methyl-///AJ-59255///AK154827///HE029055///HE196640///HE211126///KB-32654///LS-158699///FT-0692244///ST45025089///2,4(1H,3H)-Pyrimidinedione, 3-methyl- (9CI)///W-203272///InChI=1/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9",null,129732,"CHEBI:74732","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74732","A pyrimidone that is uracil with a methyl group at position 3.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"3-Methyluracil","InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N",0,1,0,79066,"http://pubchem.ncbi.nlm.nih.gov/compound/79066","chebi///wikidata","3-Methyluracil///3-methylpyrimidine-2,4(1H,3H)-dione///608-34-4///Uracil, methyl-///3-methyl-1H-pyrimidine-2,4-dione///3-MeU///Methyl-2,4(1H,3H)-pyrimidinedione///2,4(1H,3H)-Pyrimidinedione, methyl-///3-methyl-2,4(1H,3H)-pyrimidinedione///2,4(1H,3H)-Pyrimidinedione, 3-methyl-///2(1H)-Pyrimidinone, 6-hydroxy-1-methyl-///AC-907/25014072///3-methyl-1,3-dihydropyrimidine-2,4-dione///3-methyl uracil///[3H]-Methyluracil///AC1L2WKY///AC1Q6CT9///SCHEMBL40761///M6631_SIGMA///SCHEMBL13242249///CHEBI:74732///CTK1I0040///CTK5B2314///2,4-Dihydroxy-3-methylpyrimidine///VPLZGVOSFFCKFC-UHFFFAOYSA-N///NSC45626///ZINC8765763///2,3H)-Pyrimidinedione, 3-methyl-///AR-1F4581///MFCD00038014///NSC 45626///NSC-45626///SBB004255///ZINC08765763///AKOS002304012///AKOS003348643///MCULE-5392412214///2,4(1H,3H)-Pyrimidinedione,3-methyl-///AJ-59255///AK154827///HE029055///HE196640///HE211126///KB-32654///LS-158699///FT-0692244///ST45025089///2,4(1H,3H)-Pyrimidinedione, 3-methyl- (9CI)///W-203272///InChI=1/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6940006,1668135.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018768310546875, 3278.2041015625), (55.728515625, 1530.7523193359375), (56.965557098388672, 1872.13525390625), (64.083786010742188, 1648.3970947265625), (64.106307983398438, 1564.960693359375), (65.039543151855469, 51382.29296875), (66.042716979980469, 2528.589111328125), (67.935661315917969, 2612.04638671875), (79.379806518554688, 1401.0418701171875), (85.332496643066406, 1768.4879150390625), (86.007087707519531, 3008.825439453125), (91.162895202636719, 1623.5853271484375), (93.0341796875, 14501.5078125), (93.070663452148438, 1966.0631103515625), (98.036888122558594, 2854.9296875), (103.05465698242188, 2864.314208984375), (108.90426635742188, 1806.3759765625), (111.04457092285156, 3301.02783203125), (111.11537933349609, 1611.2840576171875), (111.96915435791016, 1958.508544921875), (121.02883148193359, 72460.875), (121.03964233398438, 8900.4375), (131.04965209960938, 1816.399169921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WSMQKESQZFQMFW-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000349945275644,"WSMQKESQZFQMFW-UHFFFAOYSA-N",136805,"CHEBI:74739","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74739","A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 5 and 3 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"5-Methyl-1H-pyrazole-3-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N",0,1,0,9822,"http://pubchem.ncbi.nlm.nih.gov/compound/9822","chebi","5-Methyl-1H-pyrazole-3-carboxylic acid///402-61-9///3-methyl-1H-pyrazole-5-carboxylic acid///696-22-0///5-METHYLPYRAZOLE-3-CARBOXYLIC ACID///3-Methylpyrazole-5-carboxylic acid///5-Methyl-2H-pyrazole-3-carboxylic acid///5-methylpyrazole-3-carboxylicacid///Pyrazole-3-carboxylic acid, 5-methyl-///1H-Pyrazole-3-carboxylicacid, 5-methyl-///CHEMBL391574///CHEBI:74739///WSMQKESQZFQMFW-UHFFFAOYSA-N///5-Methyl-2H-pyrazole-3-carboxylicacid///BRN 0002906///3-METHYL-1H-PYRAZOLE-5-CARBOXYLICACID///U 19425///F2120-0002///644927_ALDRICH///InChI=1/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9///PubChem7842///AC1L1TWG///AC1Q5UGY///5-methyl-3-carboxyl-pyrazole///KSC236G1N///SCHEMBL220072///AC1Q2H92///ARONIS001555///UNII-U71778T48T///CTK1D6316///CTK8D4155///3-Carboxy-5-methyl-1H-pyrazole///NSC1408///BB_SC-1241///3-Methyl-5-Pyrazolecarboxylic Acid///ACN-P001119///ACT03800///ALBB-006653///NSC-1408///ZINC3982495///ANW-50811///AR-1G0261///BBL008120///BDBM50211362///CL3431///HTS000463///MFCD00090754///MFCD00462235///SBB019482///STK012600",null,136805,"CHEBI:74739","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74739","A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 5 and 3 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"5-Methyl-1H-pyrazole-3-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N",0,1,0,9822,"http://pubchem.ncbi.nlm.nih.gov/compound/9822","chebi","5-Methyl-1H-pyrazole-3-carboxylic acid///402-61-9///3-methyl-1H-pyrazole-5-carboxylic acid///696-22-0///5-METHYLPYRAZOLE-3-CARBOXYLIC ACID///3-Methylpyrazole-5-carboxylic acid///5-Methyl-2H-pyrazole-3-carboxylic acid///5-methylpyrazole-3-carboxylicacid///Pyrazole-3-carboxylic acid, 5-methyl-///1H-Pyrazole-3-carboxylicacid, 5-methyl-///CHEMBL391574///CHEBI:74739///WSMQKESQZFQMFW-UHFFFAOYSA-N///5-Methyl-2H-pyrazole-3-carboxylicacid///BRN 0002906///3-METHYL-1H-PYRAZOLE-5-CARBOXYLICACID///U 19425///F2120-0002///644927_ALDRICH///InChI=1/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9///PubChem7842///AC1L1TWG///AC1Q5UGY///5-methyl-3-carboxyl-pyrazole///KSC236G1N///SCHEMBL220072///AC1Q2H92///ARONIS001555///UNII-U71778T48T///CTK1D6316///CTK8D4155///3-Carboxy-5-methyl-1H-pyrazole///NSC1408///BB_SC-1241///3-Methyl-5-Pyrazolecarboxylic Acid///ACN-P001119///ACT03800///ALBB-006653///NSC-1408///ZINC3982495///ANW-50811///AR-1G0261///BBL008120///BDBM50211362///CL3431///HTS000463///MFCD00090754///MFCD00462235///SBB019482///STK012600",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6940006,1668135.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018768310546875, 3278.2041015625), (55.728515625, 1530.7523193359375), (56.965557098388672, 1872.13525390625), (64.083786010742188, 1648.3970947265625), (64.106307983398438, 1564.960693359375), (65.039543151855469, 51382.29296875), (66.042716979980469, 2528.589111328125), (67.935661315917969, 2612.04638671875), (79.379806518554688, 1401.0418701171875), (85.332496643066406, 1768.4879150390625), (86.007087707519531, 3008.825439453125), (91.162895202636719, 1623.5853271484375), (93.0341796875, 14501.5078125), (93.070663452148438, 1966.0631103515625), (98.036888122558594, 2854.9296875), (103.05465698242188, 2864.314208984375), (108.90426635742188, 1806.3759765625), (111.04457092285156, 3301.02783203125), (111.11537933349609, 1611.2840576171875), (111.96915435791016, 1958.508544921875), (121.02883148193359, 72460.875), (121.03964233398438, 8900.4375), (131.04965209960938, 1816.399169921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YBFIKNNFQIBIQZ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.66026982216e-05,"d":"3.66E-05"},"YBFIKNNFQIBIQZ-UHFFFAOYSA-N",145739,"CHEBI:74738","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74738","A member of the class of pyrazoles that is  N-methylpyrazole substituted by a carboxy group at position 3.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-Methyl-1H-pyrazole-3-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N",0,1,0,573176,"http://pubchem.ncbi.nlm.nih.gov/compound/573176","chebi","1-Methyl-1H-pyrazole-3-carboxylic acid///25016-20-0///1-methylpyrazole-3-carboxylic acid///1H-Pyrazole-3-carboxylic acid, 1-methyl-///3-Carboxy-1-methyl-1H-pyrazole///YBFIKNNFQIBIQZ-UHFFFAOYSA-N///n-methylpyrazole-3-carboxylic acid///BAS 10157042///ZERO/005517///zlchem 1152///AC1LCAYY///ACMC-209ggi///AC1Q3YVX///AC1Q5UGS///SCHEMBL263713///CHEBI:74738///CTK1A1356///ZLD0621///BB_SC-6189///ACN-P000886///ACT07621///ALBB-004719///ZINC1088696///ANW-25600///AR-1K7799///BBL013088///MFCD00464254///SBB000008///STK315907///AKOS000304127///CM-1601///CS18190///MCULE-3162926527///PB29090///PS-4011///Pyrazole-3-carboxylic acid, 1-methyl-///RP00803///TRA0078542///1H-Pyrazole-3-carboxylicacid, 1-methyl-///AJ-25015///AK-79303///HE025343///HE178285///KB-12790///SC-48405///ST044226///SY005921///1-Methyl-1h-4-pyrazole-3-carboxylic acid///1-Methyl-1H-pyrazole-3-carboxylic acid #///AB0003905",null,145739,"CHEBI:74738","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74738","A member of the class of pyrazoles that is  N-methylpyrazole substituted by a carboxy group at position 3.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-Methyl-1H-pyrazole-3-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N",0,1,0,573176,"http://pubchem.ncbi.nlm.nih.gov/compound/573176","chebi","1-Methyl-1H-pyrazole-3-carboxylic acid///25016-20-0///1-methylpyrazole-3-carboxylic acid///1H-Pyrazole-3-carboxylic acid, 1-methyl-///3-Carboxy-1-methyl-1H-pyrazole///YBFIKNNFQIBIQZ-UHFFFAOYSA-N///n-methylpyrazole-3-carboxylic acid///BAS 10157042///ZERO/005517///zlchem 1152///AC1LCAYY///ACMC-209ggi///AC1Q3YVX///AC1Q5UGS///SCHEMBL263713///CHEBI:74738///CTK1A1356///ZLD0621///BB_SC-6189///ACN-P000886///ACT07621///ALBB-004719///ZINC1088696///ANW-25600///AR-1K7799///BBL013088///MFCD00464254///SBB000008///STK315907///AKOS000304127///CM-1601///CS18190///MCULE-3162926527///PB29090///PS-4011///Pyrazole-3-carboxylic acid, 1-methyl-///RP00803///TRA0078542///1H-Pyrazole-3-carboxylicacid, 1-methyl-///AJ-25015///AK-79303///HE025343///HE178285///KB-12790///SC-48405///ST044226///SY005921///1-Methyl-1h-4-pyrazole-3-carboxylic acid///1-Methyl-1H-pyrazole-3-carboxylic acid #///AB0003905",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6940006,1668135.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018768310546875, 3278.2041015625), (55.728515625, 1530.7523193359375), (56.965557098388672, 1872.13525390625), (64.083786010742188, 1648.3970947265625), (64.106307983398438, 1564.960693359375), (65.039543151855469, 51382.29296875), (66.042716979980469, 2528.589111328125), (67.935661315917969, 2612.04638671875), (79.379806518554688, 1401.0418701171875), (85.332496643066406, 1768.4879150390625), (86.007087707519531, 3008.825439453125), (91.162895202636719, 1623.5853271484375), (93.0341796875, 14501.5078125), (93.070663452148438, 1966.0631103515625), (98.036888122558594, 2854.9296875), (103.05465698242188, 2864.314208984375), (108.90426635742188, 1806.3759765625), (111.04457092285156, 3301.02783203125), (111.11537933349609, 1611.2840576171875), (111.96915435791016, 1958.508544921875), (121.02883148193359, 72460.875), (121.03964233398438, 8900.4375), (131.04965209960938, 1816.399169921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RMEAVYUMFHJQAD-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.00064909907e-05,"d":"3.00E-05"},"RMEAVYUMFHJQAD-UHFFFAOYSA-N",107848,"CHEBI:43615","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:43615","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by a 2H-imidazol-4-yl group.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)","RMEAVYUMFHJQAD-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"2h-Imidazol-4-Ylacetic Acid","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)","RMEAVYUMFHJQAD-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)","RMEAVYUMFHJQAD-UHFFFAOYSA-N",0,1,0,49867164,"http://pubchem.ncbi.nlm.nih.gov/compound/49867164","chebi","2h-Imidazol-4-Ylacetic Acid///2-(2H-imidazol-4-yl)ethanoic acid///CHEBI:43615",null,107848,"CHEBI:43615","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:43615","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by a 2H-imidazol-4-yl group.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)","RMEAVYUMFHJQAD-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"2h-Imidazol-4-Ylacetic Acid","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)","RMEAVYUMFHJQAD-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)","RMEAVYUMFHJQAD-UHFFFAOYSA-N",0,1,0,49867164,"http://pubchem.ncbi.nlm.nih.gov/compound/49867164","chebi","2h-Imidazol-4-Ylacetic Acid///2-(2H-imidazol-4-yl)ethanoic acid///CHEBI:43615",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6949164,2537003.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.01861572265625, 8197.0458984375), (56.617137908935547, 1568.56298828125), (56.965641021728516, 1467.61181640625), (63.656925201416016, 1978.251953125), (65.039482116699219, 76328.453125), (86.007072448730469, 2746.711181640625), (88.710693359375, 1676.6700439453125), (89.002197265625, 1516.6490478515625), (91.054832458496094, 1655.9708251953125), (92.450942993164062, 1685.5565185546875), (93.034172058105469, 21533.896484375), (93.070274353027344, 2659.048828125), (95.0499267578125, 2068.940673828125), (96.515357971191406, 1770.8861083984375), (97.514785766601562, 3366.26953125), (98.036575317382812, 7464.41796875), (103.05467224121094, 3425.947265625), (104.54708099365234, 1672.02294921875), (105.03382873535156, 2874.946533203125), (107.08580017089844, 2453.259765625), (111.04442596435547, 7588.1669921875), (121.02876281738281, 124546.71875), (121.03961181640625, 16867.443359375), (121.06389617919922, 2008.398681640625), (122.03179168701172, 4006.6845703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_LGRFSURHDFAFJT-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0116909375675,"LGRFSURHDFAFJT-UHFFFAOYSA-N",67476,"CHEBI:36605","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36605","The cyclic dicarboxylic anhydride that is the anhydride of phthalic acid.","C8H4O3",{"$nulls":3},"InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",{"$nulls":6},148.016043988,"PHTHALIC ANHYDRIDE","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",0,1,0,6811,"http://pubchem.ncbi.nlm.nih.gov/compound/6811","chebi///wikidata","PHTHALIC ANHYDRIDE///Isobenzofuran-1,3-dione///1,3-Isobenzofurandione///85-44-9///1,3-Dioxophthalan///1,3-Phthalandione///2-Benzofuran-1,3-dione///Phthalsaeureanhydrid///Phthalic acid anhydride///o-Phthalic acid anhydride///Phthalandione///Retarder esen///Retarder AK///Retarder PD///Vulkalent B/C///ESEN///1,2-Benzenedicarboxylic acid anhydride///Anidride ftalica///Ftaalzuuranhydride///Ftalowy bezwodnik///Anhydride phtalique///1,2-Benzenedicarboxylic anhydride///Ftalanhydrid///phtalic anhydride///Vulkalent B///NCI-C03601///Wiltrol P///RCRA waste number U190///TGL 6525///Ftalanhydrid [Czech]///CHEBI:36605///Anhydrid kyseliny ftalove///NSC 10431///Ftaalzuuranhydride [Dutch]///RCRA waste no. U190///UNII-UVL263I5BJ///1,3-dihydro-2-benzofuran-1,3-dione///Anidride ftalica [Italian]///Ftalowy bezwodnik [Polish]///Phthalic anhydride (molten)///Anhydride phtalique [French]///Isobenzofuran, 1,3-dihydro-1,3-dioxo-///Phthalsaeureanhydrid [German]///CCRIS 519///1,3-Isobenzofurandione,oxidized///HSDB 4012///Anhydrid kyseliny ftalove [Czech]///LGRFSURHDFAFJT-UHFFFAOYSA-N///EINECS 201-607-5///UN2214",null,67476,"CHEBI:36605","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36605","The cyclic dicarboxylic anhydride that is the anhydride of phthalic acid.","C8H4O3",{"$nulls":3},"InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",{"$nulls":6},148.016043988,"PHTHALIC ANHYDRIDE","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",0,1,0,6811,"http://pubchem.ncbi.nlm.nih.gov/compound/6811","chebi///wikidata","PHTHALIC ANHYDRIDE///Isobenzofuran-1,3-dione///1,3-Isobenzofurandione///85-44-9///1,3-Dioxophthalan///1,3-Phthalandione///2-Benzofuran-1,3-dione///Phthalsaeureanhydrid///Phthalic acid anhydride///o-Phthalic acid anhydride///Phthalandione///Retarder esen///Retarder AK///Retarder PD///Vulkalent B/C///ESEN///1,2-Benzenedicarboxylic acid anhydride///Anidride ftalica///Ftaalzuuranhydride///Ftalowy bezwodnik///Anhydride phtalique///1,2-Benzenedicarboxylic anhydride///Ftalanhydrid///phtalic anhydride///Vulkalent B///NCI-C03601///Wiltrol P///RCRA waste number U190///TGL 6525///Ftalanhydrid [Czech]///CHEBI:36605///Anhydrid kyseliny ftalove///NSC 10431///Ftaalzuuranhydride [Dutch]///RCRA waste no. U190///UNII-UVL263I5BJ///1,3-dihydro-2-benzofuran-1,3-dione///Anidride ftalica [Italian]///Ftalowy bezwodnik [Polish]///Phthalic anhydride (molten)///Anhydride phtalique [French]///Isobenzofuran, 1,3-dihydro-1,3-dioxo-///Phthalsaeureanhydrid [German]///CCRIS 519///1,3-Isobenzofurandione,oxidized///HSDB 4012///Anhydrid kyseliny ftalove [Czech]///LGRFSURHDFAFJT-UHFFFAOYSA-N///EINECS 201-607-5///UN2214",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6949164,2537003.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.01861572265625, 8197.0458984375), (56.617137908935547, 1568.56298828125), (56.965641021728516, 1467.61181640625), (63.656925201416016, 1978.251953125), (65.039482116699219, 76328.453125), (86.007072448730469, 2746.711181640625), (88.710693359375, 1676.6700439453125), (89.002197265625, 1516.6490478515625), (91.054832458496094, 1655.9708251953125), (92.450942993164062, 1685.5565185546875), (93.034172058105469, 21533.896484375), (93.070274353027344, 2659.048828125), (95.0499267578125, 2068.940673828125), (96.515357971191406, 1770.8861083984375), (97.514785766601562, 3366.26953125), (98.036575317382812, 7464.41796875), (103.05467224121094, 3425.947265625), (104.54708099365234, 1672.02294921875), (105.03382873535156, 2874.946533203125), (107.08580017089844, 2453.259765625), (111.04442596435547, 7588.1669921875), (121.02876281738281, 124546.71875), (121.03961181640625, 16867.443359375), (121.06389617919922, 2008.398681640625), (122.03179168701172, 4006.6845703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SXFSQZDSUWACKX-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000612177453508,"SXFSQZDSUWACKX-UHFFFAOYSA-N",117219,"CHEBI:16723///CHEBI:33574","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16723///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33574","A 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase.///The 2-oxo monocarboxylic acid anion derived from 4-methylthio-2-oxobutanoic acid. The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase.","C5H8O3S","HMDB01553","http://www.hmdb.ca/metabolites/HMDB01553",null,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",null,"C01180","http://www.genome.jp/dbget-bin/www_bget?C01180","LMFA01060170","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060170","CPD-479",148.019415116,"4-Methylthio-2-oxobutanoic acid","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",0,1,0,473,"http://pubchem.ncbi.nlm.nih.gov/compound/473","chebi///lipidmaps///metacyc///hmdb","4-Methylthio-2-oxobutanoic acid///4-methylthio-2-oxobutanoate///2-keto-4-methylthiobutyric acid///Methylthiobutyric acid///2-oxo-4-methylthiobutanoate///KMTB///ketomethiobutyric acid///2-oxo-4-methylthiobutanoic acid///583-92-6///alpha-Oxo-gamma-methylthiobutyric acid///4-(Methylsulfanyl)-2-oxobutanoic acid///Butanoic acid, 4-(methylthio)-2-oxo-///4-methylthio-2-ketobutanoate///2-oxo-4-methylthio-butanoic acid///2-oxomethionine///alpha-Oxomethionine///alpha-Ketomethionine///KMT///2-Ketothiomethylbutyric acid///gamma-Methiol-keto-butyric acid///S-Methyl-alpha-ketobutyric acid///2-Oxo-4-thiomethylbutyric acid///4-Methylthio-2-ketobutyric acid///2-Keto-4-methylthiobutanoic acid///4-(Methylthio)-2-oxobutanoic acid///AC1Q5RHU///AC1L19BD///alpha-Keto-methiolbutyric acid///SCHEMBL126896///CHEBI:33574///CTK5A8242///HMDB01553///4-Methylthio-2-ketobutanoic acid///SXFSQZDSUWACKX-UHFFFAOYSA-N///2-oxo-4-(methylthio)butyric acid///4-(Methylthio)-2-oxobutyric acid///BDBM154571///4-Methylmercapto-2-oxobutyric acid///4-methylsulfanyl-2-oxo-butanoicacid///4-methylsulfanyl-2-oxobutanoic acid///ZINC1532883///4-(methylthio)-2-oxo-butanoic acid///AR-1I1082///Butanoic acid, 4-methylthio-2-oxo-///LMFA01060170///UNII-286060413U///4-methylsulfanyl-2-oxo-butanoic acid///AKOS006222790///Butanoic acid,4-(methylthio)-2-oxo-///Butyric acid, 4-(methylthio)-2-oxo-",null,117219,"CHEBI:16723///CHEBI:33574","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16723///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33574","A 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase.///The 2-oxo monocarboxylic acid anion derived from 4-methylthio-2-oxobutanoic acid. The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase.","C5H8O3S","HMDB01553","http://www.hmdb.ca/metabolites/HMDB01553",null,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",null,"C01180","http://www.genome.jp/dbget-bin/www_bget?C01180","LMFA01060170","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060170","CPD-479",148.019415116,"4-Methylthio-2-oxobutanoic acid","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",0,1,0,473,"http://pubchem.ncbi.nlm.nih.gov/compound/473","chebi///lipidmaps///metacyc///hmdb","4-Methylthio-2-oxobutanoic acid///4-methylthio-2-oxobutanoate///2-keto-4-methylthiobutyric acid///Methylthiobutyric acid///2-oxo-4-methylthiobutanoate///KMTB///ketomethiobutyric acid///2-oxo-4-methylthiobutanoic acid///583-92-6///alpha-Oxo-gamma-methylthiobutyric acid///4-(Methylsulfanyl)-2-oxobutanoic acid///Butanoic acid, 4-(methylthio)-2-oxo-///4-methylthio-2-ketobutanoate///2-oxo-4-methylthio-butanoic acid///2-oxomethionine///alpha-Oxomethionine///alpha-Ketomethionine///KMT///2-Ketothiomethylbutyric acid///gamma-Methiol-keto-butyric acid///S-Methyl-alpha-ketobutyric acid///2-Oxo-4-thiomethylbutyric acid///4-Methylthio-2-ketobutyric acid///2-Keto-4-methylthiobutanoic acid///4-(Methylthio)-2-oxobutanoic acid///AC1Q5RHU///AC1L19BD///alpha-Keto-methiolbutyric acid///SCHEMBL126896///CHEBI:33574///CTK5A8242///HMDB01553///4-Methylthio-2-ketobutanoic acid///SXFSQZDSUWACKX-UHFFFAOYSA-N///2-oxo-4-(methylthio)butyric acid///4-(Methylthio)-2-oxobutyric acid///BDBM154571///4-Methylmercapto-2-oxobutyric acid///4-methylsulfanyl-2-oxo-butanoicacid///4-methylsulfanyl-2-oxobutanoic acid///ZINC1532883///4-(methylthio)-2-oxo-butanoic acid///AR-1I1082///Butanoic acid, 4-methylthio-2-oxo-///LMFA01060170///UNII-286060413U///4-methylsulfanyl-2-oxo-butanoic acid///AKOS006222790///Butanoic acid,4-(methylthio)-2-oxo-///Butyric acid, 4-(methylthio)-2-oxo-",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6949164,2537003.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.01861572265625, 8197.0458984375), (56.617137908935547, 1568.56298828125), (56.965641021728516, 1467.61181640625), (63.656925201416016, 1978.251953125), (65.039482116699219, 76328.453125), (86.007072448730469, 2746.711181640625), (88.710693359375, 1676.6700439453125), (89.002197265625, 1516.6490478515625), (91.054832458496094, 1655.9708251953125), (92.450942993164062, 1685.5565185546875), (93.034172058105469, 21533.896484375), (93.070274353027344, 2659.048828125), (95.0499267578125, 2068.940673828125), (96.515357971191406, 1770.8861083984375), (97.514785766601562, 3366.26953125), (98.036575317382812, 7464.41796875), (103.05467224121094, 3425.947265625), (104.54708099365234, 1672.02294921875), (105.03382873535156, 2874.946533203125), (107.08580017089844, 2453.259765625), (111.04442596435547, 7588.1669921875), (121.02876281738281, 124546.71875), (121.03961181640625, 16867.443359375), (121.06389617919922, 2008.398681640625), (122.03179168701172, 4006.6845703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_FUHQFAMVYDIUKL-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.37438737103E-4,"FUHQFAMVYDIUKL-UHFFFAOYSA-N",31746,{"$nulls":3},"C2H4N4O4",{"$nulls":3},"InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N",{"$nulls":6},148.023254608,"1,1-Diamino-2,2-dinitroethylene","InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N","InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N",0,1,0,536770,"http://pubchem.ncbi.nlm.nih.gov/compound/536770","wikidata","1,1-Diamino-2,2-dinitroethylene///FOX-7///dade///2,2-dinitroethene-1,1-diamine///FOX7///UNII-3B2KYV7C3F///145250-81-3///FUHQFAMVYDIUKL-UHFFFAOYSA-N///ST038194///ZERO/001524///DADNE///AC1LBJB7///dinitroethene-1,1-diamine///3B2KYV7C3F///Ex050///SCHEMBL719016///AC1Q28F7///1,1-diamino-2,2-dinitroethene///2,2-Dinitro-1,1-ethenediamine///AR-1I3445///SBB012622///STK765190///ZINC19324383///2,2-Dinitro-1,1-ethylenediamine #///Ethene-1,1-diamine, 2,2-dinitro-///AKOS005616385///MCULE-7753479372///OR039784///OR221860///TL8001000///3B1-001371",null,31746,{"$nulls":3},"C2H4N4O4",{"$nulls":3},"InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N",{"$nulls":6},148.023254608,"1,1-Diamino-2,2-dinitroethylene","InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N","InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N",0,1,0,536770,"http://pubchem.ncbi.nlm.nih.gov/compound/536770","wikidata","1,1-Diamino-2,2-dinitroethylene///FOX-7///dade///2,2-dinitroethene-1,1-diamine///FOX7///UNII-3B2KYV7C3F///145250-81-3///FUHQFAMVYDIUKL-UHFFFAOYSA-N///ST038194///ZERO/001524///DADNE///AC1LBJB7///dinitroethene-1,1-diamine///3B2KYV7C3F///Ex050///SCHEMBL719016///AC1Q28F7///1,1-diamino-2,2-dinitroethene///2,2-Dinitro-1,1-ethenediamine///AR-1I3445///SBB012622///STK765190///ZINC19324383///2,2-Dinitro-1,1-ethylenediamine #///Ethene-1,1-diamine, 2,2-dinitro-///AKOS005616385///MCULE-7753479372///OR039784///OR221860///TL8001000///3B1-001371",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6949164,2537003.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.01861572265625, 8197.0458984375), (56.617137908935547, 1568.56298828125), (56.965641021728516, 1467.61181640625), (63.656925201416016, 1978.251953125), (65.039482116699219, 76328.453125), (86.007072448730469, 2746.711181640625), (88.710693359375, 1676.6700439453125), (89.002197265625, 1516.6490478515625), (91.054832458496094, 1655.9708251953125), (92.450942993164062, 1685.5565185546875), (93.034172058105469, 21533.896484375), (93.070274353027344, 2659.048828125), (95.0499267578125, 2068.940673828125), (96.515357971191406, 1770.8861083984375), (97.514785766601562, 3366.26953125), (98.036575317382812, 7464.41796875), (103.05467224121094, 3425.947265625), (104.54708099365234, 1672.02294921875), (105.03382873535156, 2874.946533203125), (107.08580017089844, 2453.259765625), (111.04442596435547, 7588.1669921875), (121.02876281738281, 124546.71875), (121.03961181640625, 16867.443359375), (121.06389617919922, 2008.398681640625), (122.03179168701172, 4006.6845703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RIYPSXBGLXRZNJ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000338412809157,"RIYPSXBGLXRZNJ-UHFFFAOYSA-N",107039,{"$nulls":3},"C3H8FO2P",{"$nulls":3},"InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",{"$nulls":6},126.024594346,"Ethyl methylphosphonofluoridate","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",0,1,0,160541,"http://pubchem.ncbi.nlm.nih.gov/compound/160541","wikidata","Ethyl methylphosphonofluoridate///Phoshonofluoridic acid, methyl-, ethyl ester///673-97-2///AC1L4NSX///AC1Q4OW0///Ethyl methyl phosphonofluoridate///SCHEMBL4811097///Methylethoxyfluorophosphine oxide///o-ethyl methylphosphonofluoridate///CTK5C6119///Ethyl methylphosphonofluoridoate #///RIYPSXBGLXRZNJ-UHFFFAOYSA-N///AR-1I9803///AR-1I9804///1-[fluoro(methyl)phosphoryl]oxyethane///AKOS006275979///OR325060///Phosphonofluoridic acid, methyl-, ethyl ester///Phosphonofluoridicacid, P-methyl-, ethyl ester///METHYLPHOSPHONIC ACID ETHYL ESTER FLUORIDE///Phosphonofluoridic acid, P-methyl-, ethyl ester///Methylphoshonic acid, fluoroanhydride-, ethyl ester",null,107039,{"$nulls":3},"C3H8FO2P",{"$nulls":3},"InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",{"$nulls":6},126.024594346,"Ethyl methylphosphonofluoridate","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",0,1,0,160541,"http://pubchem.ncbi.nlm.nih.gov/compound/160541","wikidata","Ethyl methylphosphonofluoridate///Phoshonofluoridic acid, methyl-, ethyl ester///673-97-2///AC1L4NSX///AC1Q4OW0///Ethyl methyl phosphonofluoridate///SCHEMBL4811097///Methylethoxyfluorophosphine oxide///o-ethyl methylphosphonofluoridate///CTK5C6119///Ethyl methylphosphonofluoridoate #///RIYPSXBGLXRZNJ-UHFFFAOYSA-N///AR-1I9803///AR-1I9804///1-[fluoro(methyl)phosphoryl]oxyethane///AKOS006275979///OR325060///Phosphonofluoridic acid, methyl-, ethyl ester///Phosphonofluoridicacid, P-methyl-, ethyl ester///METHYLPHOSPHONIC ACID ETHYL ESTER FLUORIDE///Phosphonofluoridic acid, P-methyl-, ethyl ester///Methylphoshonic acid, fluoroanhydride-, ethyl ester",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6949164,2537003.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.01861572265625, 8197.0458984375), (56.617137908935547, 1568.56298828125), (56.965641021728516, 1467.61181640625), (63.656925201416016, 1978.251953125), (65.039482116699219, 76328.453125), (86.007072448730469, 2746.711181640625), (88.710693359375, 1676.6700439453125), (89.002197265625, 1516.6490478515625), (91.054832458496094, 1655.9708251953125), (92.450942993164062, 1685.5565185546875), (93.034172058105469, 21533.896484375), (93.070274353027344, 2659.048828125), (95.0499267578125, 2068.940673828125), (96.515357971191406, 1770.8861083984375), (97.514785766601562, 3366.26953125), (98.036575317382812, 7464.41796875), (103.05467224121094, 3425.947265625), (104.54708099365234, 1672.02294921875), (105.03382873535156, 2874.946533203125), (107.08580017089844, 2453.259765625), (111.04442596435547, 7588.1669921875), (121.02876281738281, 124546.71875), (121.03961181640625, 16867.443359375), (121.06389617919922, 2008.398681640625), (122.03179168701172, 4006.6845703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KBPBOWBQRUXMFV-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000243422920792,"KBPBOWBQRUXMFV-UHFFFAOYSA-N",59822,{"$nulls":3},"C5H6N2S","HMDB33152","http://www.hmdb.ca/metabolites/HMDB33152",null,"InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",{"$nulls":6},126.025169192,"2-(Methylthio)pyrazine","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",0,1,0,519907,"http://pubchem.ncbi.nlm.nih.gov/compound/519907","hmdb","2-(Methylthio)pyrazine///2-Methylthiopyrazine///21948-70-9///Pyrazine, (methylthio)-///Methyl pyrazinyl sulfide///2-(Methylsulfanyl)pyrazine///(Methylthio)pyrazine///2-methylsulfanylpyrazine///Pyrazinyl methyl sulfide///2-Methylsulfanyl-pyrazine///Pyrazine, 2-(methylthio)-///UNII-R1C97E3A4F///KBPBOWBQRUXMFV-UHFFFAOYSA-N///ST51016189///ZINC00156980///2-methylthio pyrazine///PubChem8604///pyrazinylmethyl sulfide///AC1LATAZ///ACMC-1CBWJ///2-(methylmercapto)pyrazine///DSSTox_CID_27491///DSSTox_RID_82379///DSSTox_GSID_47491///KSC497E2P///CHEMBL94743///W323101_ALDRICH///R1C97E3A4F///SCHEMBL1617422///Jsp004457///CTK3J7227///ZINC156980///ACT01756///Tox21_302534///ANW-24636///CM0172///AKOS006221647///AM84779///MCULE-8176474573///TRA-0183728///NCGC00256645-01///AJ-13930///AK-41535///AN-17895///BR-41535///CJ-01567///HE000458///KB-66992///L313///ZB006497///CAS-21948-70-9///DB-045731///ST2404506///TR-010293///FT-0608839///M1821///S-1938///A815774///I09-0076///Q-100274",null,59822,{"$nulls":3},"C5H6N2S","HMDB33152","http://www.hmdb.ca/metabolites/HMDB33152",null,"InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",{"$nulls":6},126.025169192,"2-(Methylthio)pyrazine","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",0,1,0,519907,"http://pubchem.ncbi.nlm.nih.gov/compound/519907","hmdb","2-(Methylthio)pyrazine///2-Methylthiopyrazine///21948-70-9///Pyrazine, (methylthio)-///Methyl pyrazinyl sulfide///2-(Methylsulfanyl)pyrazine///(Methylthio)pyrazine///2-methylsulfanylpyrazine///Pyrazinyl methyl sulfide///2-Methylsulfanyl-pyrazine///Pyrazine, 2-(methylthio)-///UNII-R1C97E3A4F///KBPBOWBQRUXMFV-UHFFFAOYSA-N///ST51016189///ZINC00156980///2-methylthio pyrazine///PubChem8604///pyrazinylmethyl sulfide///AC1LATAZ///ACMC-1CBWJ///2-(methylmercapto)pyrazine///DSSTox_CID_27491///DSSTox_RID_82379///DSSTox_GSID_47491///KSC497E2P///CHEMBL94743///W323101_ALDRICH///R1C97E3A4F///SCHEMBL1617422///Jsp004457///CTK3J7227///ZINC156980///ACT01756///Tox21_302534///ANW-24636///CM0172///AKOS006221647///AM84779///MCULE-8176474573///TRA-0183728///NCGC00256645-01///AJ-13930///AK-41535///AN-17895///BR-41535///CJ-01567///HE000458///KB-66992///L313///ZB006497///CAS-21948-70-9///DB-045731///ST2404506///TR-010293///FT-0608839///M1821///S-1938///A815774///I09-0076///Q-100274",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6949164,2537003.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.01861572265625, 8197.0458984375), (56.617137908935547, 1568.56298828125), (56.965641021728516, 1467.61181640625), (63.656925201416016, 1978.251953125), (65.039482116699219, 76328.453125), (86.007072448730469, 2746.711181640625), (88.710693359375, 1676.6700439453125), (89.002197265625, 1516.6490478515625), (91.054832458496094, 1655.9708251953125), (92.450942993164062, 1685.5565185546875), (93.034172058105469, 21533.896484375), (93.070274353027344, 2659.048828125), (95.0499267578125, 2068.940673828125), (96.515357971191406, 1770.8861083984375), (97.514785766601562, 3366.26953125), (98.036575317382812, 7464.41796875), (103.05467224121094, 3425.947265625), (104.54708099365234, 1672.02294921875), (105.03382873535156, 2874.946533203125), (107.08580017089844, 2453.259765625), (111.04442596435547, 7588.1669921875), (121.02876281738281, 124546.71875), (121.03961181640625, 16867.443359375), (121.06389617919922, 2008.398681640625), (122.03179168701172, 4006.6845703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VQFGDOHENLRPFB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.21293477359E-4,"VQFGDOHENLRPFB-UHFFFAOYSA-N",129889,{"$nulls":3},"C5H6N2S","HMDB36186","http://www.hmdb.ca/metabolites/HMDB36186",null,"InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N",{"$nulls":6},126.025169192,"2-Mercaptomethylpyrazine","InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N","InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N",0,1,0,62145,"http://pubchem.ncbi.nlm.nih.gov/compound/62145","hmdb","2-Mercaptomethylpyrazine///59021-02-2///pyrazin-2-ylmethanethiol///Pyrazinemethanethiol///2-Pyrazinemethanethiol///Pyrazinylmethyl mercaptan///UNII-CUV3XV379F///BRN 0878425///Pyrazine, 2-mercaptomethyl-///FEMA No. 3299///2-(mercaptomethyl)pyrazine///2-pyrazinylmethanethiol///AC1L1WKM///CUV3XV379F///MERCAPTOMETHYL PYRAZINE///SCHEMBL1325918///CTK1G9452///ZINC8100931///QC-277///ZINC08100931///AKOS006271823///AK341939///AN-39667///HE029129///HE287891///HE357013///R549///KB-173424///LS-127616///TC-020280///FT-0655797///A832113///I14-1049",null,129889,{"$nulls":3},"C5H6N2S","HMDB36186","http://www.hmdb.ca/metabolites/HMDB36186",null,"InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N",{"$nulls":6},126.025169192,"2-Mercaptomethylpyrazine","InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N","InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N",0,1,0,62145,"http://pubchem.ncbi.nlm.nih.gov/compound/62145","hmdb","2-Mercaptomethylpyrazine///59021-02-2///pyrazin-2-ylmethanethiol///Pyrazinemethanethiol///2-Pyrazinemethanethiol///Pyrazinylmethyl mercaptan///UNII-CUV3XV379F///BRN 0878425///Pyrazine, 2-mercaptomethyl-///FEMA No. 3299///2-(mercaptomethyl)pyrazine///2-pyrazinylmethanethiol///AC1L1WKM///CUV3XV379F///MERCAPTOMETHYL PYRAZINE///SCHEMBL1325918///CTK1G9452///ZINC8100931///QC-277///ZINC08100931///AKOS006271823///AK341939///AN-39667///HE029129///HE287891///HE357013///R549///KB-173424///LS-127616///TC-020280///FT-0655797///A832113///I14-1049",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
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","C6H6O3","HMDB30776","http://www.hmdb.ca/metabolites/HMDB30776",null,"InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N",null,"C11918","http://www.genome.jp/dbget-bin/www_bget?C11918",null,null,"CPD-15508",126.031694052,"MALTOL","InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N",0,1,0,8369,"http://pubchem.ncbi.nlm.nih.gov/compound/8369","chebi///wikidata///metacyc///hmdb","MALTOL///3-Hydroxy-2-methyl-4-pyrone///118-71-8///3-Hydroxy-2-methyl-4H-pyran-4-one///Larixinic acid///Palatone///Talmon///Vetol///Larixic acid///Corps praline///2-Methyl pyromeconic acid///4H-Pyran-4-one, 3-hydroxy-2-methyl-///3-Hydroxy-2-methyl-pyran-4-one///2-Methyl-3-hydroxy-4-pyrone///Maltol (natural)///2-Methyl-3-hydroxypyrone///Veltol///2-Methylpyromeconic acid///3-hydroxy-2-methylpyran-4-one///3-Hydroxy-2-methylpyrone///2-Methyl-3-oxy-gamma-pyrone///3-Hydroxy-2-methyl-4-pyranone///3-Hydroxy-2-methyl-gamma-pyrone///NSC2829///NSC 2829///3-Hydroxy-2-methyl-.gamma.-pyrone///UNII-3A9RD92BS4///FEMA No. 2656///CCRIS 3467///2-methyl-3-hydroxy-4-pyranone///CHEBI:69438///3-Hydroxy-2-methyl-1,4-pyrone///XPCTZQVDEJYUGT-UHFFFAOYSA-N///EINECS 204-271-8///BRN 0112169///AI3-18547///DSSTox_CID_5523///DSSTox_RID_77818///DSSTox_GSID_25523///WLN: T6O DVJ B1 CQ///CAS-118-71-8///SMR000059093///Methylmaltol///Maltol solution///Maltol FCC IV///Spectrum_001419///ACMC-1BSCT///SpecPlus_000443///AC1L1QUQ///Spectrum2_001795",null,142752,"CHEBI:69438","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69438","A natural product found in Cordyceps sinensis. ","C6H6O3","HMDB30776","http://www.hmdb.ca/metabolites/HMDB30776",null,"InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N",null,"C11918","http://www.genome.jp/dbget-bin/www_bget?C11918",null,null,"CPD-15508",126.031694052,"MALTOL","InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N",0,1,0,8369,"http://pubchem.ncbi.nlm.nih.gov/compound/8369","chebi///wikidata///metacyc///hmdb","MALTOL///3-Hydroxy-2-methyl-4-pyrone///118-71-8///3-Hydroxy-2-methyl-4H-pyran-4-one///Larixinic acid///Palatone///Talmon///Vetol///Larixic acid///Corps praline///2-Methyl pyromeconic acid///4H-Pyran-4-one, 3-hydroxy-2-methyl-///3-Hydroxy-2-methyl-pyran-4-one///2-Methyl-3-hydroxy-4-pyrone///Maltol (natural)///2-Methyl-3-hydroxypyrone///Veltol///2-Methylpyromeconic acid///3-hydroxy-2-methylpyran-4-one///3-Hydroxy-2-methylpyrone///2-Methyl-3-oxy-gamma-pyrone///3-Hydroxy-2-methyl-4-pyranone///3-Hydroxy-2-methyl-gamma-pyrone///NSC2829///NSC 2829///3-Hydroxy-2-methyl-.gamma.-pyrone///UNII-3A9RD92BS4///FEMA No. 2656///CCRIS 3467///2-methyl-3-hydroxy-4-pyranone///CHEBI:69438///3-Hydroxy-2-methyl-1,4-pyrone///XPCTZQVDEJYUGT-UHFFFAOYSA-N///EINECS 204-271-8///BRN 0112169///AI3-18547///DSSTox_CID_5523///DSSTox_RID_77818///DSSTox_GSID_25523///WLN: T6O DVJ B1 CQ///CAS-118-71-8///SMR000059093///Methylmaltol///Maltol solution///Maltol FCC IV///Spectrum_001419///ACMC-1BSCT///SpecPlus_000443///AC1L1QUQ///Spectrum2_001795",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6949164,2537003.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.01861572265625, 8197.0458984375), (56.617137908935547, 1568.56298828125), (56.965641021728516, 1467.61181640625), (63.656925201416016, 1978.251953125), (65.039482116699219, 76328.453125), (86.007072448730469, 2746.711181640625), (88.710693359375, 1676.6700439453125), (89.002197265625, 1516.6490478515625), (91.054832458496094, 1655.9708251953125), (92.450942993164062, 1685.5565185546875), (93.034172058105469, 21533.896484375), (93.070274353027344, 2659.048828125), (95.0499267578125, 2068.940673828125), (96.515357971191406, 1770.8861083984375), (97.514785766601562, 3366.26953125), (98.036575317382812, 7464.41796875), (103.05467224121094, 3425.947265625), (104.54708099365234, 1672.02294921875), (105.03382873535156, 2874.946533203125), (107.08580017089844, 2453.259765625), (111.04442596435547, 7588.1669921875), (121.02876281738281, 124546.71875), (121.03961181640625, 16867.443359375), (121.06389617919922, 2008.398681640625), (122.03179168701172, 4006.6845703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NSYSSMYQPLSPOD-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0093218034517,"NSYSSMYQPLSPOD-UHFFFAOYSA-N",83665,"CHEBI:16458///CHEBI:57778","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16458///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57778","Conjugate base of triacetate lactone arising from deprotonation of the 4-hydroxy group; major species at pH 7.3.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",null,"C02752","http://www.genome.jp/dbget-bin/www_bget?C02752",null,null,"CPD-6862",126.031694052,"4-Hydroxy-6-methyl-2-pyrone","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",0,1,0,54675757,"http://pubchem.ncbi.nlm.nih.gov/compound/54675757","chebi///wikidata///metacyc","4-Hydroxy-6-methyl-2-pyrone///675-10-5///2-Hydroxy-6-methyl-4H-pyran-4-one///4-Hydroxy-6-methyl-2H-pyran-2-one///4-hydroxy-6-methylpyran-2-one///Triacetate lactone///70254-61-4///Triacetic acid lactone///2H-PYRAN-2-ONE, 4-HYDROXY-6-METHYL-///6-methyl-4-hydroxy-2-pyrone///6-Methyl-4-hydroxypyron-(2)///CHEMBL54907///CCRIS 3600///2-hydroxy-6-methylpyran-4-one///4-Hydroxy-6-methylpyran-4-one///CHEBI:16458///NSYSSMYQPLSPOD-UHFFFAOYSA-N///EINECS 211-619-2///NSC 34625///3,5-Dihydroxysorbic acid delta-lactone///BRN 0113815///PubChem9569///Spectrum_001904///SpecPlus_000816///Spectrum2_001978///Spectrum3_001720///Spectrum4_001907///Spectrum5_000594///4-hydroxy-6-methylpyrone///6-methyl-4-hydroxypyrone///ACMC-1BI0S///4-hydroxy-6-methyl-pyrone///4-hydroxy-6-methylpyranone///UNII-S1S883S4EE///4-hydroxy-6-methyl pyranone///BSPBio_003340///H43415_ALDRICH///KBioGR_002500///KBioSS_002438///KSC356A1J///DivK1c_006912///SCHEMBL320025///SCHEMBL918518///SPECTRUM1600759///SPBio_002135///S1S883S4EE///4-hydroxy-6-methyl pyr-2-one///4-Hydroxy-6-Methyl-a-pyrone;///6-Methyl-4-hydroxypyran-2-one///55850_FLUKA",null,83665,"CHEBI:16458///CHEBI:57778","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16458///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57778","Conjugate base of triacetate lactone arising from deprotonation of the 4-hydroxy group; major species at pH 7.3.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",null,"C02752","http://www.genome.jp/dbget-bin/www_bget?C02752",null,null,"CPD-6862",126.031694052,"4-Hydroxy-6-methyl-2-pyrone","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",0,1,0,54675757,"http://pubchem.ncbi.nlm.nih.gov/compound/54675757","chebi///wikidata///metacyc","4-Hydroxy-6-methyl-2-pyrone///675-10-5///2-Hydroxy-6-methyl-4H-pyran-4-one///4-Hydroxy-6-methyl-2H-pyran-2-one///4-hydroxy-6-methylpyran-2-one///Triacetate lactone///70254-61-4///Triacetic acid lactone///2H-PYRAN-2-ONE, 4-HYDROXY-6-METHYL-///6-methyl-4-hydroxy-2-pyrone///6-Methyl-4-hydroxypyron-(2)///CHEMBL54907///CCRIS 3600///2-hydroxy-6-methylpyran-4-one///4-Hydroxy-6-methylpyran-4-one///CHEBI:16458///NSYSSMYQPLSPOD-UHFFFAOYSA-N///EINECS 211-619-2///NSC 34625///3,5-Dihydroxysorbic acid delta-lactone///BRN 0113815///PubChem9569///Spectrum_001904///SpecPlus_000816///Spectrum2_001978///Spectrum3_001720///Spectrum4_001907///Spectrum5_000594///4-hydroxy-6-methylpyrone///6-methyl-4-hydroxypyrone///ACMC-1BI0S///4-hydroxy-6-methyl-pyrone///4-hydroxy-6-methylpyranone///UNII-S1S883S4EE///4-hydroxy-6-methyl pyranone///BSPBio_003340///H43415_ALDRICH///KBioGR_002500///KBioSS_002438///KSC356A1J///DivK1c_006912///SCHEMBL320025///SCHEMBL918518///SPECTRUM1600759///SPBio_002135///S1S883S4EE///4-hydroxy-6-methyl pyr-2-one///4-Hydroxy-6-Methyl-a-pyrone;///6-Methyl-4-hydroxypyran-2-one///55850_FLUKA",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6949164,2537003.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.01861572265625, 8197.0458984375), (56.617137908935547, 1568.56298828125), (56.965641021728516, 1467.61181640625), (63.656925201416016, 1978.251953125), (65.039482116699219, 76328.453125), (86.007072448730469, 2746.711181640625), (88.710693359375, 1676.6700439453125), (89.002197265625, 1516.6490478515625), (91.054832458496094, 1655.9708251953125), (92.450942993164062, 1685.5565185546875), (93.034172058105469, 21533.896484375), (93.070274353027344, 2659.048828125), (95.0499267578125, 2068.940673828125), (96.515357971191406, 1770.8861083984375), (97.514785766601562, 3366.26953125), (98.036575317382812, 7464.41796875), (103.05467224121094, 3425.947265625), (104.54708099365234, 1672.02294921875), (105.03382873535156, 2874.946533203125), (107.08580017089844, 2453.259765625), (111.04442596435547, 7588.1669921875), (121.02876281738281, 124546.71875), (121.03961181640625, 16867.443359375), (121.06389617919922, 2008.398681640625), (122.03179168701172, 4006.6845703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MFGALGYVFGDXIX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0063948215016,"MFGALGYVFGDXIX-UHFFFAOYSA-N",189875,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",0,0,0,{"$nulls":5},189875,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",0,0,0,{"$nulls":5},349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6949164,2537003.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.01861572265625, 8197.0458984375), (56.617137908935547, 1568.56298828125), (56.965641021728516, 1467.61181640625), (63.656925201416016, 1978.251953125), (65.039482116699219, 76328.453125), (86.007072448730469, 2746.711181640625), (88.710693359375, 1676.6700439453125), (89.002197265625, 1516.6490478515625), (91.054832458496094, 1655.9708251953125), (92.450942993164062, 1685.5565185546875), (93.034172058105469, 21533.896484375), (93.070274353027344, 2659.048828125), (95.0499267578125, 2068.940673828125), (96.515357971191406, 1770.8861083984375), (97.514785766601562, 3366.26953125), (98.036575317382812, 7464.41796875), (103.05467224121094, 3425.947265625), (104.54708099365234, 1672.02294921875), (105.03382873535156, 2874.946533203125), (107.08580017089844, 2453.259765625), (111.04442596435547, 7588.1669921875), (121.02876281738281, 124546.71875), (121.03961181640625, 16867.443359375), (121.06389617919922, 2008.398681640625), (122.03179168701172, 4006.6845703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WQGWDDDVZFFDIG-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0182032031139,"WQGWDDDVZFFDIG-UHFFFAOYSA-N",136231,"CHEBI:16164","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16164","A  benzenetriol carrying hydroxy groups at positions 1, 2 and 3.","C6H6O3","HMDB13674","http://www.hmdb.ca/metabolites/HMDB13674",null,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",null,"C01108","http://www.genome.jp/dbget-bin/www_bget?C01108",null,null,"PYROGALLOL",126.031694052,"pyrogallol","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",0,1,0,1057,"http://pubchem.ncbi.nlm.nih.gov/compound/1057","chebi///wikidata///metacyc///hmdb","pyrogallol///benzene-1,2,3-triol///1,2,3-trihydroxybenzene///pyrogallic acid///87-66-1///1,2,3-benzenetriol///Fouramine Brown AP///fourrine PG///fourrine 85///Pyro///Piral///C.I. Oxidation Base 32///fouramine base ap///Benzenetriol///C.I. 76515///1,2,3-Trihydroxybenzen///Benzene, 1,2,3-trihydroxy-///2,3-Dihydroxyphenol///CI Oxidation Base 32///NSC 5035///UNII-01Y4A2QXY0///CCRIS 1940///CHEMBL307145///HSDB 794///CHEBI:16164///1,2,3-Trihydroxybenzen [Czech]///WQGWDDDVZFFDIG-UHFFFAOYSA-N///1,2,3-TRIHYDROXY-BENZENE///EINECS 201-762-9///BRN 0907431///NCGC00091507-01///CI 76515///AI3-00709///DSSTox_CID_5983///DSSTox_RID_77980///DSSTox_GSID_25983///35296-77-6///1,2,3-Trihydroxybenzen (CZECH)///2,2',2\"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]///CAS-87-66-1///GMN///PYG///Pyrogallol polymer///Pyrogallol [NF]///Pyrogallol solution///1,3-Benzenetriol///PYROP///Pyrogallol [NF X]///1,3-Trihydroxybenzen///1,3-Trihydroxybenzene",null,136231,"CHEBI:16164","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16164","A  benzenetriol carrying hydroxy groups at positions 1, 2 and 3.","C6H6O3","HMDB13674","http://www.hmdb.ca/metabolites/HMDB13674",null,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",null,"C01108","http://www.genome.jp/dbget-bin/www_bget?C01108",null,null,"PYROGALLOL",126.031694052,"pyrogallol","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",0,1,0,1057,"http://pubchem.ncbi.nlm.nih.gov/compound/1057","chebi///wikidata///metacyc///hmdb","pyrogallol///benzene-1,2,3-triol///1,2,3-trihydroxybenzene///pyrogallic acid///87-66-1///1,2,3-benzenetriol///Fouramine Brown AP///fourrine PG///fourrine 85///Pyro///Piral///C.I. Oxidation Base 32///fouramine base ap///Benzenetriol///C.I. 76515///1,2,3-Trihydroxybenzen///Benzene, 1,2,3-trihydroxy-///2,3-Dihydroxyphenol///CI Oxidation Base 32///NSC 5035///UNII-01Y4A2QXY0///CCRIS 1940///CHEMBL307145///HSDB 794///CHEBI:16164///1,2,3-Trihydroxybenzen [Czech]///WQGWDDDVZFFDIG-UHFFFAOYSA-N///1,2,3-TRIHYDROXY-BENZENE///EINECS 201-762-9///BRN 0907431///NCGC00091507-01///CI 76515///AI3-00709///DSSTox_CID_5983///DSSTox_RID_77980///DSSTox_GSID_25983///35296-77-6///1,2,3-Trihydroxybenzen (CZECH)///2,2',2\"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]///CAS-87-66-1///GMN///PYG///Pyrogallol polymer///Pyrogallol [NF]///Pyrogallol solution///1,3-Benzenetriol///PYROP///Pyrogallol [NF X]///1,3-Trihydroxybenzen///1,3-Trihydroxybenzene",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6949164,2537003.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.01861572265625, 8197.0458984375), (56.617137908935547, 1568.56298828125), (56.965641021728516, 1467.61181640625), (63.656925201416016, 1978.251953125), (65.039482116699219, 76328.453125), (86.007072448730469, 2746.711181640625), (88.710693359375, 1676.6700439453125), (89.002197265625, 1516.6490478515625), (91.054832458496094, 1655.9708251953125), (92.450942993164062, 1685.5565185546875), (93.034172058105469, 21533.896484375), (93.070274353027344, 2659.048828125), (95.0499267578125, 2068.940673828125), (96.515357971191406, 1770.8861083984375), (97.514785766601562, 3366.26953125), (98.036575317382812, 7464.41796875), (103.05467224121094, 3425.947265625), (104.54708099365234, 1672.02294921875), (105.03382873535156, 2874.946533203125), (107.08580017089844, 2453.259765625), (111.04442596435547, 7588.1669921875), (121.02876281738281, 124546.71875), (121.03961181640625, 16867.443359375), (121.06389617919922, 2008.398681640625), (122.03179168701172, 4006.6845703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GGNQRNBDZQJCCN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0184806372837,"GGNQRNBDZQJCCN-UHFFFAOYSA-N",34729,"CHEBI:16971","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16971","A benzenetriol carrying hydroxy groups at positions 1, 2 and 4.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",null,"C02814","http://www.genome.jp/dbget-bin/www_bget?C02814",null,null,"CPD-8130",126.031694052,"1,2,4-BENZENETRIOL","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",0,1,0,10787,"http://pubchem.ncbi.nlm.nih.gov/compound/10787","chebi///wikidata///metacyc","1,2,4-BENZENETRIOL///1,2,4-Trihydroxybenzene///Benzene-1,2,4-triol///Hydroxyhydroquinone///533-73-3///Hydroxyquinol///Oxyhydroquinone///2,5-Dihydroxyphenol///4-Hydroxycatechol///1,3,4-Benzenetriol///Hydroquinone, hydroxy-///1,3,4-Trihydroxybenzene///Oxyhydrochinon///Oxyhydrochinon [German]///NSC 2818///CCRIS 2987///CHEBI:16971///GGNQRNBDZQJCCN-UHFFFAOYSA-N///EINECS 208-575-1///BRN 2042863///AI3-19361///1,4-Benzenetriol///Benzene-1,4-triol///1,4-Trihydroxybenzene///monohydroxy hydroquinone///AC1L1VXZ///WLN: QR BQ DQ///bmse000831///1,2,4-trihydroxy benzene///AC1Q78MW///ACMC-1B10C///SCHEMBL33527///2-Hydroxy-1,4-hydroquinone///2-Hydroxy-p-benzohydroquinone///KSC270C4D///UNII-173O8B04RD///173401_ALDRICH///CHEMBL3092389///CTK1H0141///NSC2818///173O8B04RD///ZINC388437///NSC-2818///ANW-31724///c0264///CT-052///ZINC00388437///AKOS015889832///AS00200///TRA0047808///AC-12373///AK164434///AN-45655///CJ-03250///KB-09993///LS-32260///OR000528///P155///SC-17701///SY004215///ZB011514///AB1008679///DB-018727///TR-018878///FT-0606254///ST51051808///8-AMINO-1-NAPHTHOL-3,6-SULPHONIC ACID///C02814///K-9683///4-06-00-07338 (Beilstein Handbook Reference)///Q-200056///2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-5-HYDROXY///InChI=1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9///HQN",null,34729,"CHEBI:16971","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16971","A benzenetriol carrying hydroxy groups at positions 1, 2 and 4.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",null,"C02814","http://www.genome.jp/dbget-bin/www_bget?C02814",null,null,"CPD-8130",126.031694052,"1,2,4-BENZENETRIOL","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",0,1,0,10787,"http://pubchem.ncbi.nlm.nih.gov/compound/10787","chebi///wikidata///metacyc","1,2,4-BENZENETRIOL///1,2,4-Trihydroxybenzene///Benzene-1,2,4-triol///Hydroxyhydroquinone///533-73-3///Hydroxyquinol///Oxyhydroquinone///2,5-Dihydroxyphenol///4-Hydroxycatechol///1,3,4-Benzenetriol///Hydroquinone, hydroxy-///1,3,4-Trihydroxybenzene///Oxyhydrochinon///Oxyhydrochinon [German]///NSC 2818///CCRIS 2987///CHEBI:16971///GGNQRNBDZQJCCN-UHFFFAOYSA-N///EINECS 208-575-1///BRN 2042863///AI3-19361///1,4-Benzenetriol///Benzene-1,4-triol///1,4-Trihydroxybenzene///monohydroxy hydroquinone///AC1L1VXZ///WLN: QR BQ DQ///bmse000831///1,2,4-trihydroxy benzene///AC1Q78MW///ACMC-1B10C///SCHEMBL33527///2-Hydroxy-1,4-hydroquinone///2-Hydroxy-p-benzohydroquinone///KSC270C4D///UNII-173O8B04RD///173401_ALDRICH///CHEMBL3092389///CTK1H0141///NSC2818///173O8B04RD///ZINC388437///NSC-2818///ANW-31724///c0264///CT-052///ZINC00388437///AKOS015889832///AS00200///TRA0047808///AC-12373///AK164434///AN-45655///CJ-03250///KB-09993///LS-32260///OR000528///P155///SC-17701///SY004215///ZB011514///AB1008679///DB-018727///TR-018878///FT-0606254///ST51051808///8-AMINO-1-NAPHTHOL-3,6-SULPHONIC ACID///C02814///K-9683///4-06-00-07338 (Beilstein Handbook Reference)///Q-200056///2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-5-HYDROXY///InChI=1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9///HQN",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6949164,2537003.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.01861572265625, 8197.0458984375), (56.617137908935547, 1568.56298828125), (56.965641021728516, 1467.61181640625), (63.656925201416016, 1978.251953125), (65.039482116699219, 76328.453125), (86.007072448730469, 2746.711181640625), (88.710693359375, 1676.6700439453125), (89.002197265625, 1516.6490478515625), (91.054832458496094, 1655.9708251953125), (92.450942993164062, 1685.5565185546875), (93.034172058105469, 21533.896484375), (93.070274353027344, 2659.048828125), (95.0499267578125, 2068.940673828125), (96.515357971191406, 1770.8861083984375), (97.514785766601562, 3366.26953125), (98.036575317382812, 7464.41796875), (103.05467224121094, 3425.947265625), (104.54708099365234, 1672.02294921875), (105.03382873535156, 2874.946533203125), (107.08580017089844, 2453.259765625), (111.04442596435547, 7588.1669921875), (121.02876281738281, 124546.71875), (121.03961181640625, 16867.443359375), (121.06389617919922, 2008.398681640625), (122.03179168701172, 4006.6845703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NPMQEIOINVDLMV-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00953216575209,"NPMQEIOINVDLMV-UHFFFAOYSA-N",82727,"CHEBI:76245","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76245","A member of the class of furans that is 5-methyl-2-methylenefuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",{"$nulls":5},"CPD-10205",126.031694052,"4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",0,1,0,17755065,"http://pubchem.ncbi.nlm.nih.gov/compound/17755065","chebi///metacyc","4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one///4-hydroxy-5-methyl-2-methylene-3(2H)-furanone///SCHEMBL15154876///CHEBI:76245///4-hydroxy-5-methyl-2-methylene-3-furanone///C20718",null,82727,"CHEBI:76245","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76245","A member of the class of furans that is 5-methyl-2-methylenefuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",{"$nulls":5},"CPD-10205",126.031694052,"4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",0,1,0,17755065,"http://pubchem.ncbi.nlm.nih.gov/compound/17755065","chebi///metacyc","4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one///4-hydroxy-5-methyl-2-methylene-3(2H)-furanone///SCHEMBL15154876///CHEBI:76245///4-hydroxy-5-methyl-2-methylene-3-furanone///C20718",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6949164,2537003.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.01861572265625, 8197.0458984375), (56.617137908935547, 1568.56298828125), (56.965641021728516, 1467.61181640625), (63.656925201416016, 1978.251953125), (65.039482116699219, 76328.453125), (86.007072448730469, 2746.711181640625), (88.710693359375, 1676.6700439453125), (89.002197265625, 1516.6490478515625), (91.054832458496094, 1655.9708251953125), (92.450942993164062, 1685.5565185546875), (93.034172058105469, 21533.896484375), (93.070274353027344, 2659.048828125), (95.0499267578125, 2068.940673828125), (96.515357971191406, 1770.8861083984375), (97.514785766601562, 3366.26953125), (98.036575317382812, 7464.41796875), (103.05467224121094, 3425.947265625), (104.54708099365234, 1672.02294921875), (105.03382873535156, 2874.946533203125), (107.08580017089844, 2453.259765625), (111.04442596435547, 7588.1669921875), (121.02876281738281, 124546.71875), (121.03961181640625, 16867.443359375), (121.06389617919922, 2008.398681640625), (122.03179168701172, 4006.6845703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NOEGNKMFWQHSLB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0128242725733,"NOEGNKMFWQHSLB-UHFFFAOYSA-N",82518,"CHEBI:412516","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:412516","A member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo.","C6H6O3","HMDB34355","http://www.hmdb.ca/metabolites/HMDB34355",null,"InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",null,"C11101","http://www.genome.jp/dbget-bin/www_bget?C11101",null,null,"CPD-11572",126.031694052,"5-HYDROXYMETHYLFURFURAL","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",0,1,0,237332,"http://pubchem.ncbi.nlm.nih.gov/compound/237332","chebi///metacyc///hmdb","5-HYDROXYMETHYLFURFURAL///67-47-0///5-Hydroxymethyl-2-furaldehyde///5-(Hydroxymethyl)furfural///5-(hydroxymethyl)furan-2-carbaldehyde///5-(Hydroxymethyl)-2-furaldehyde///Hydroxymethylfurfural///5-(Hydroxymethyl)-2-furfural///5-Oxymethylfurfurole///5-Hydroxymethylfuraldehyde///Hydroxymethylfurfurole///5-Hydroxymethylfuran-2-aldehyde///Hydroxymethylfurfuraldehyde///Hydroxymethylfurfuralaldehyde///2-Hydroxymethyl-5-furfural///5-Hydroxymethylfurfuraldehyde///5-(Hydroxymethyl)-2-furancarbonal///5-(Hydroxymethyl)-2-furfuraldehyde///5-Hydroxymethyl-2-formylfuran///2-Furaldehyde, 5-(hydroxymethyl)-///2-Furancarboxaldehyde, 5-(hydroxymethyl)-///5-Hydroxymethyl-2-furancarboxaldehyde///HMF///5-(Hydroxymethyl)-2-furancarboxaldehyde///5-Hydroxymethyl-2-furfural///5-(Hyddroxymethyl)furfurole///5-HMF///5-HYDROXYMETHYL-FURFURAL///CHEBI:412516///5-(Hydroxymethyl)furan-2-aldehyde///5-Hydroxymethyl-2-furancarbaldehyde///NSC 40738///5-(Hydroxymethyl)furfurole///C6H6O3///CCRIS 3160///NOEGNKMFWQHSLB-UHFFFAOYSA-N///EINECS 200-654-9///MFCD00003234///5-(Hydroxymethyl)furan-2-carboxaldehyde///BRN 0110889///ST056380///DSSTox_CID_10428///DSSTox_RID_78848///DSSTox_GSID_30428///5-hydroxymethyl furfural///5-(HYDROXYMETHYL)FURFURAL,98%///CAS-67-47-0///5-formylfurfuryl alcohol///AC1L5YKE///5-hydroxy methyl furfural",null,82518,"CHEBI:412516","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:412516","A member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo.","C6H6O3","HMDB34355","http://www.hmdb.ca/metabolites/HMDB34355",null,"InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",null,"C11101","http://www.genome.jp/dbget-bin/www_bget?C11101",null,null,"CPD-11572",126.031694052,"5-HYDROXYMETHYLFURFURAL","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",0,1,0,237332,"http://pubchem.ncbi.nlm.nih.gov/compound/237332","chebi///metacyc///hmdb","5-HYDROXYMETHYLFURFURAL///67-47-0///5-Hydroxymethyl-2-furaldehyde///5-(Hydroxymethyl)furfural///5-(hydroxymethyl)furan-2-carbaldehyde///5-(Hydroxymethyl)-2-furaldehyde///Hydroxymethylfurfural///5-(Hydroxymethyl)-2-furfural///5-Oxymethylfurfurole///5-Hydroxymethylfuraldehyde///Hydroxymethylfurfurole///5-Hydroxymethylfuran-2-aldehyde///Hydroxymethylfurfuraldehyde///Hydroxymethylfurfuralaldehyde///2-Hydroxymethyl-5-furfural///5-Hydroxymethylfurfuraldehyde///5-(Hydroxymethyl)-2-furancarbonal///5-(Hydroxymethyl)-2-furfuraldehyde///5-Hydroxymethyl-2-formylfuran///2-Furaldehyde, 5-(hydroxymethyl)-///2-Furancarboxaldehyde, 5-(hydroxymethyl)-///5-Hydroxymethyl-2-furancarboxaldehyde///HMF///5-(Hydroxymethyl)-2-furancarboxaldehyde///5-Hydroxymethyl-2-furfural///5-(Hyddroxymethyl)furfurole///5-HMF///5-HYDROXYMETHYL-FURFURAL///CHEBI:412516///5-(Hydroxymethyl)furan-2-aldehyde///5-Hydroxymethyl-2-furancarbaldehyde///NSC 40738///5-(Hydroxymethyl)furfurole///C6H6O3///CCRIS 3160///NOEGNKMFWQHSLB-UHFFFAOYSA-N///EINECS 200-654-9///MFCD00003234///5-(Hydroxymethyl)furan-2-carboxaldehyde///BRN 0110889///ST056380///DSSTox_CID_10428///DSSTox_RID_78848///DSSTox_GSID_30428///5-hydroxymethyl furfural///5-(HYDROXYMETHYL)FURFURAL,98%///CAS-67-47-0///5-formylfurfuryl alcohol///AC1L5YKE///5-hydroxy methyl furfural",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6949164,2537003.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.01861572265625, 8197.0458984375), (56.617137908935547, 1568.56298828125), (56.965641021728516, 1467.61181640625), (63.656925201416016, 1978.251953125), (65.039482116699219, 76328.453125), (86.007072448730469, 2746.711181640625), (88.710693359375, 1676.6700439453125), (89.002197265625, 1516.6490478515625), (91.054832458496094, 1655.9708251953125), (92.450942993164062, 1685.5565185546875), (93.034172058105469, 21533.896484375), (93.070274353027344, 2659.048828125), (95.0499267578125, 2068.940673828125), (96.515357971191406, 1770.8861083984375), (97.514785766601562, 3366.26953125), (98.036575317382812, 7464.41796875), (103.05467224121094, 3425.947265625), (104.54708099365234, 1672.02294921875), (105.03382873535156, 2874.946533203125), (107.08580017089844, 2453.259765625), (111.04442596435547, 7588.1669921875), (121.02876281738281, 124546.71875), (121.03961181640625, 16867.443359375), (121.06389617919922, 2008.398681640625), (122.03179168701172, 4006.6845703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HDJLSECJEQSPKW-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00382807752229,"HDJLSECJEQSPKW-UHFFFAOYSA-N",40361,{"$nulls":3},"C6H6O3","HMDB29750","http://www.hmdb.ca/metabolites/HMDB29750",null,"InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Methyl 2-furoate","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",0,1,0,11902,"http://pubchem.ncbi.nlm.nih.gov/compound/11902","hmdb","Methyl 2-furoate///Methyl furan-2-carboxylate///611-13-2///Methyl pyromucate///Methyl 2-furancarboxylate///METHYL FUROATE///2-Furancarboxylic acid, methyl ester///2-(Methoxycarbonyl)furan///Pyromucic acid methyl ester///2-FUROIC ACID, METHYL ESTER///Methyl 2-furylcarboxylate///NSC 35551///Furoic acid, methyl ester///UNII-O9A8D29YDE///2-Furoic acid methyl ester///FEMA No. 2703///CCRIS 2158///Furancarboxylic acid, methyl ester///HDJLSECJEQSPKW-UHFFFAOYSA-N///EINECS 210-254-6///furan-2-carboxylic acid methyl ester///SBB059585///BRN 0111110///AI3-23585///1334-76-5///PubChem7090///Methyl .alpha.-furoate///Furoic acid methyl ester///ACMC-1BVH2///WLN: T5OJ BVO1///AC1L1YE9///O9A8D29YDE///KSC493E6P///SCHEMBL363937///W270318_ALDRICH///furan-2-carboxylic acid methyl///129852_ALDRICH///48050_FLUKA///CTK3J3267///ZINC388192///NSC35551///2-Furancarboxylic Acid Methyl Ester///2-furan carboxylic acid methyl ester///ANW-75614///MFCD00003236///NSC-35551///STK397389///ZINC00388192///AKOS000120062///CS11606///LS-2926///MCULE-5445948487///RL04304///RP19666///TRA0032626///TRA0065124///VZ32543///AJ-20482///AK-73007///AN-21620///BC218745///BR-73007///HE000442///KB-86363///M650///ZB011347///Furan-.alpha.-carboxylic acid methyl ester///DB-003714///KB-114546///ST2413494///TR-021059///AM20100488///F0075///FT-0612467///ST50715784///M-6041///5-18-06-00103 (Beilstein Handbook Reference)///I14-1083///Q-100703///T6992931///I14-13671///I14-21911///I14-23319///UNII-WS10TS94NA component HDJLSECJEQSPKW-UHFFFAOYSA-N",null,40361,{"$nulls":3},"C6H6O3","HMDB29750","http://www.hmdb.ca/metabolites/HMDB29750",null,"InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Methyl 2-furoate","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",0,1,0,11902,"http://pubchem.ncbi.nlm.nih.gov/compound/11902","hmdb","Methyl 2-furoate///Methyl furan-2-carboxylate///611-13-2///Methyl pyromucate///Methyl 2-furancarboxylate///METHYL FUROATE///2-Furancarboxylic acid, methyl ester///2-(Methoxycarbonyl)furan///Pyromucic acid methyl ester///2-FUROIC ACID, METHYL ESTER///Methyl 2-furylcarboxylate///NSC 35551///Furoic acid, methyl ester///UNII-O9A8D29YDE///2-Furoic acid methyl ester///FEMA No. 2703///CCRIS 2158///Furancarboxylic acid, methyl ester///HDJLSECJEQSPKW-UHFFFAOYSA-N///EINECS 210-254-6///furan-2-carboxylic acid methyl ester///SBB059585///BRN 0111110///AI3-23585///1334-76-5///PubChem7090///Methyl .alpha.-furoate///Furoic acid methyl ester///ACMC-1BVH2///WLN: T5OJ BVO1///AC1L1YE9///O9A8D29YDE///KSC493E6P///SCHEMBL363937///W270318_ALDRICH///furan-2-carboxylic acid methyl///129852_ALDRICH///48050_FLUKA///CTK3J3267///ZINC388192///NSC35551///2-Furancarboxylic Acid Methyl Ester///2-furan carboxylic acid methyl ester///ANW-75614///MFCD00003236///NSC-35551///STK397389///ZINC00388192///AKOS000120062///CS11606///LS-2926///MCULE-5445948487///RL04304///RP19666///TRA0032626///TRA0065124///VZ32543///AJ-20482///AK-73007///AN-21620///BC218745///BR-73007///HE000442///KB-86363///M650///ZB011347///Furan-.alpha.-carboxylic acid methyl ester///DB-003714///KB-114546///ST2413494///TR-021059///AM20100488///F0075///FT-0612467///ST50715784///M-6041///5-18-06-00103 (Beilstein Handbook Reference)///I14-1083///Q-100703///T6992931///I14-13671///I14-21911///I14-23319///UNII-WS10TS94NA component HDJLSECJEQSPKW-UHFFFAOYSA-N",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6949164,2537003.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.01861572265625, 8197.0458984375), (56.617137908935547, 1568.56298828125), (56.965641021728516, 1467.61181640625), (63.656925201416016, 1978.251953125), (65.039482116699219, 76328.453125), (86.007072448730469, 2746.711181640625), (88.710693359375, 1676.6700439453125), (89.002197265625, 1516.6490478515625), (91.054832458496094, 1655.9708251953125), (92.450942993164062, 1685.5565185546875), (93.034172058105469, 21533.896484375), (93.070274353027344, 2659.048828125), (95.0499267578125, 2068.940673828125), (96.515357971191406, 1770.8861083984375), (97.514785766601562, 3366.26953125), (98.036575317382812, 7464.41796875), (103.05467224121094, 3425.947265625), (104.54708099365234, 1672.02294921875), (105.03382873535156, 2874.946533203125), (107.08580017089844, 2453.259765625), (111.04442596435547, 7588.1669921875), (121.02876281738281, 124546.71875), (121.03961181640625, 16867.443359375), (121.06389617919922, 2008.398681640625), (122.03179168701172, 4006.6845703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IZYQYTLECIJWMX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0165616777637,"IZYQYTLECIJWMX-UHFFFAOYSA-N",52808,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",{"$nulls":5},"CPD-9735",126.031694052,"2-oxohexa-4,5-cyclopropyl-5-enoate","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",0,1,0,25200910,"http://pubchem.ncbi.nlm.nih.gov/compound/25200910","metacyc","2-oxohexa-4,5-cyclopropyl-5-enoate///2-keto-4,5-cyclopropylhex-5-enoate///2-(2-methylidenecyclopropyl)-2-oxoacetate",null,52808,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",{"$nulls":5},"CPD-9735",126.031694052,"2-oxohexa-4,5-cyclopropyl-5-enoate","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",0,1,0,25200910,"http://pubchem.ncbi.nlm.nih.gov/compound/25200910","metacyc","2-oxohexa-4,5-cyclopropyl-5-enoate///2-keto-4,5-cyclopropylhex-5-enoate///2-(2-methylidenecyclopropyl)-2-oxoacetate",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6949164,2537003.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.01861572265625, 8197.0458984375), (56.617137908935547, 1568.56298828125), (56.965641021728516, 1467.61181640625), (63.656925201416016, 1978.251953125), (65.039482116699219, 76328.453125), (86.007072448730469, 2746.711181640625), (88.710693359375, 1676.6700439453125), (89.002197265625, 1516.6490478515625), (91.054832458496094, 1655.9708251953125), (92.450942993164062, 1685.5565185546875), (93.034172058105469, 21533.896484375), (93.070274353027344, 2659.048828125), (95.0499267578125, 2068.940673828125), (96.515357971191406, 1770.8861083984375), (97.514785766601562, 3366.26953125), (98.036575317382812, 7464.41796875), (103.05467224121094, 3425.947265625), (104.54708099365234, 1672.02294921875), (105.03382873535156, 2874.946533203125), (107.08580017089844, 2453.259765625), (111.04442596435547, 7588.1669921875), (121.02876281738281, 124546.71875), (121.03961181640625, 16867.443359375), (121.06389617919922, 2008.398681640625), (122.03179168701172, 4006.6845703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QCDYQQDYXPDABM-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.018653129273,"QCDYQQDYXPDABM-UHFFFAOYSA-N",98786,"CHEBI:16204","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16204","A benzenetriol with hydroxy groups at position 1, 3 and 5.","C6H6O3","HMDB13675","http://www.hmdb.ca/metabolites/HMDB13675",null,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",null,"c02183","http://www.genome.jp/dbget-bin/www_bget?c02183",null,null,"CPD-16",126.031694052,"phloroglucinol","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",0,1,0,359,"http://pubchem.ncbi.nlm.nih.gov/compound/359","chebi///wikidata///metacyc///hmdb","phloroglucinol///1,3,5-trihydroxybenzene///Benzene-1,3,5-triol///108-73-6///1,3,5-benzenetriol///Phloroglucine///Phloroglucin///Spasfon-Lyoc///Benzene-s-triol///s-Trihydroxybenzene///5-Hydroxyresorcinol///Benzene, trihydroxy///sym-Trihydroxybenzene///3,5-Dihydroxyphenol///5-Oxyresorcinol///Dilospan S///Floroglucin///Floroglucinol///1,3,5-THB///5-Oxyresorcinolphloroglucin///1,3,5-Trihydroxycyclohexatriene///5-Benzenetriol///1,3,5-Triol///Benzene, 1,3,5-trihydroxy-///Floroglucin [Czech]///Phloroglucinol (JAN)///Floroglucinol [Czech]///Phloroglucinol anhydrous///UNII-DHD7FFG6YS///NSC 1572///Phloroglucinol, anhydrous///CCRIS 4147///CHEMBL473159///CHEBI:16204///QCDYQQDYXPDABM-UHFFFAOYSA-N///EINECS 203-611-2///BRN 1341907///AI3-08848///626-71-1///NCGC00166270-01///1,5-Benzenetriol///Dilospan S (TN)///PubChem2603///Phloroglucinol [BAN]///1,3,5-benzenetrioe///1,5-Trihydroxybenzene///1,5-Triol///DHD7FFG6YS///AC1Q1GOU///1,2,5-trihydroxybenzene",null,98786,"CHEBI:16204","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16204","A benzenetriol with hydroxy groups at position 1, 3 and 5.","C6H6O3","HMDB13675","http://www.hmdb.ca/metabolites/HMDB13675",null,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",null,"c02183","http://www.genome.jp/dbget-bin/www_bget?c02183",null,null,"CPD-16",126.031694052,"phloroglucinol","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",0,1,0,359,"http://pubchem.ncbi.nlm.nih.gov/compound/359","chebi///wikidata///metacyc///hmdb","phloroglucinol///1,3,5-trihydroxybenzene///Benzene-1,3,5-triol///108-73-6///1,3,5-benzenetriol///Phloroglucine///Phloroglucin///Spasfon-Lyoc///Benzene-s-triol///s-Trihydroxybenzene///5-Hydroxyresorcinol///Benzene, trihydroxy///sym-Trihydroxybenzene///3,5-Dihydroxyphenol///5-Oxyresorcinol///Dilospan S///Floroglucin///Floroglucinol///1,3,5-THB///5-Oxyresorcinolphloroglucin///1,3,5-Trihydroxycyclohexatriene///5-Benzenetriol///1,3,5-Triol///Benzene, 1,3,5-trihydroxy-///Floroglucin [Czech]///Phloroglucinol (JAN)///Floroglucinol [Czech]///Phloroglucinol anhydrous///UNII-DHD7FFG6YS///NSC 1572///Phloroglucinol, anhydrous///CCRIS 4147///CHEMBL473159///CHEBI:16204///QCDYQQDYXPDABM-UHFFFAOYSA-N///EINECS 203-611-2///BRN 1341907///AI3-08848///626-71-1///NCGC00166270-01///1,5-Benzenetriol///Dilospan S (TN)///PubChem2603///Phloroglucinol [BAN]///1,3,5-benzenetrioe///1,5-Trihydroxybenzene///1,5-Triol///DHD7FFG6YS///AC1Q1GOU///1,2,5-trihydroxybenzene",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
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[149,6.6949164,2537003.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.01861572265625, 8197.0458984375), (56.617137908935547, 1568.56298828125), (56.965641021728516, 1467.61181640625), (63.656925201416016, 1978.251953125), (65.039482116699219, 76328.453125), (86.007072448730469, 2746.711181640625), (88.710693359375, 1676.6700439453125), (89.002197265625, 1516.6490478515625), (91.054832458496094, 1655.9708251953125), (92.450942993164062, 1685.5565185546875), (93.034172058105469, 21533.896484375), (93.070274353027344, 2659.048828125), (95.0499267578125, 2068.940673828125), (96.515357971191406, 1770.8861083984375), (97.514785766601562, 3366.26953125), (98.036575317382812, 7464.41796875), (103.05467224121094, 3425.947265625), (104.54708099365234, 1672.02294921875), (105.03382873535156, 2874.946533203125), (107.08580017089844, 2453.259765625), (111.04442596435547, 7588.1669921875), (121.02876281738281, 124546.71875), (121.03961181640625, 16867.443359375), (121.06389617919922, 2008.398681640625), (122.03179168701172, 4006.6845703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QNXPRMJHYUHYKW-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0065658690511,"QNXPRMJHYUHYKW-UHFFFAOYSA-N",101655,"CHEBI:76246","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76246","An alpha-diketone that is the 3,4-diketo derivative of 2-methyl-5-methylenefuran.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"CHEBI:76246","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N",0,1,0,72193704,"http://pubchem.ncbi.nlm.nih.gov/compound/72193704","chebi","CHEBI:76246///2-methyl-5-methylenefuran-3,4(2H,5H)-dione",null,101655,"CHEBI:76246","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76246","An alpha-diketone that is the 3,4-diketo derivative of 2-methyl-5-methylenefuran.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"CHEBI:76246","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N",0,1,0,72193704,"http://pubchem.ncbi.nlm.nih.gov/compound/72193704","chebi","CHEBI:76246///2-methyl-5-methylenefuran-3,4(2H,5H)-dione",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
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[149,6.6949164,2537003.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.01861572265625, 8197.0458984375), (56.617137908935547, 1568.56298828125), (56.965641021728516, 1467.61181640625), (63.656925201416016, 1978.251953125), (65.039482116699219, 76328.453125), (86.007072448730469, 2746.711181640625), (88.710693359375, 1676.6700439453125), (89.002197265625, 1516.6490478515625), (91.054832458496094, 1655.9708251953125), (92.450942993164062, 1685.5565185546875), (93.034172058105469, 21533.896484375), (93.070274353027344, 2659.048828125), (95.0499267578125, 2068.940673828125), (96.515357971191406, 1770.8861083984375), (97.514785766601562, 3366.26953125), (98.036575317382812, 7464.41796875), (103.05467224121094, 3425.947265625), (104.54708099365234, 1672.02294921875), (105.03382873535156, 2874.946533203125), (107.08580017089844, 2453.259765625), (111.04442596435547, 7588.1669921875), (121.02876281738281, 124546.71875), (121.03961181640625, 16867.443359375), (121.06389617919922, 2008.398681640625), (122.03179168701172, 4006.6845703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RSZZMVPSHLKFQY-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00898526296945,"RSZZMVPSHLKFQY-UHFFFAOYSA-N",172257,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",0,0,0,{"$nulls":5},172257,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",0,0,0,{"$nulls":5},349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6949164,2537003.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.01861572265625, 8197.0458984375), (56.617137908935547, 1568.56298828125), (56.965641021728516, 1467.61181640625), (63.656925201416016, 1978.251953125), (65.039482116699219, 76328.453125), (86.007072448730469, 2746.711181640625), (88.710693359375, 1676.6700439453125), (89.002197265625, 1516.6490478515625), (91.054832458496094, 1655.9708251953125), (92.450942993164062, 1685.5565185546875), (93.034172058105469, 21533.896484375), (93.070274353027344, 2659.048828125), (95.0499267578125, 2068.940673828125), (96.515357971191406, 1770.8861083984375), (97.514785766601562, 3366.26953125), (98.036575317382812, 7464.41796875), (103.05467224121094, 3425.947265625), (104.54708099365234, 1672.02294921875), (105.03382873535156, 2874.946533203125), (107.08580017089844, 2453.259765625), (111.04442596435547, 7588.1669921875), (121.02876281738281, 124546.71875), (121.03961181640625, 16867.443359375), (121.06389617919922, 2008.398681640625), (122.03179168701172, 4006.6845703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HPIGCVXMBGOWTF-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00934329231979,"HPIGCVXMBGOWTF-UHFFFAOYSA-N",43513,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"ISOMALTOL","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",0,1,0,18898,"http://pubchem.ncbi.nlm.nih.gov/compound/18898","wikidata","ISOMALTOL///3420-59-5///1-(3-Hydroxy-2-furyl)ethanone///1-(3-hydroxyfuran-2-yl)ethanone///Ethanone, 1-(3-hydroxy-2-furanyl)-///UNII-76NST80C38///iso-maltol///AC1L2D1F///SCHEMBL27812///AC1Q5G47///CTK1C3985///CTK9A5716///3-hydroxyfuran-2-yl methyl ketone///76NST80C38///Ketone, 3-hydroxy-2-furyl methyl///1-(3-Hydroxy-2-furyl)ethanone #///1-(3-hydroxyfuran-2-yl)ethan-1-one///AKOS025296178///ZINC100217569///ZINC100878831///AK321676///HE029041///HE336639///3(2H)-Furanone, 2-(1-hydroxyethylidene)-///3B1-004539///88511-92-6",null,43513,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"ISOMALTOL","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",0,1,0,18898,"http://pubchem.ncbi.nlm.nih.gov/compound/18898","wikidata","ISOMALTOL///3420-59-5///1-(3-Hydroxy-2-furyl)ethanone///1-(3-hydroxyfuran-2-yl)ethanone///Ethanone, 1-(3-hydroxy-2-furanyl)-///UNII-76NST80C38///iso-maltol///AC1L2D1F///SCHEMBL27812///AC1Q5G47///CTK1C3985///CTK9A5716///3-hydroxyfuran-2-yl methyl ketone///76NST80C38///Ketone, 3-hydroxy-2-furyl methyl///1-(3-Hydroxy-2-furyl)ethanone #///1-(3-hydroxyfuran-2-yl)ethan-1-one///AKOS025296178///ZINC100217569///ZINC100878831///AK321676///HE029041///HE336639///3(2H)-Furanone, 2-(1-hydroxyethylidene)-///3B1-004539///88511-92-6",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6949164,2537003.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.01861572265625, 8197.0458984375), (56.617137908935547, 1568.56298828125), (56.965641021728516, 1467.61181640625), (63.656925201416016, 1978.251953125), (65.039482116699219, 76328.453125), (86.007072448730469, 2746.711181640625), (88.710693359375, 1676.6700439453125), (89.002197265625, 1516.6490478515625), (91.054832458496094, 1655.9708251953125), (92.450942993164062, 1685.5565185546875), (93.034172058105469, 21533.896484375), (93.070274353027344, 2659.048828125), (95.0499267578125, 2068.940673828125), (96.515357971191406, 1770.8861083984375), (97.514785766601562, 3366.26953125), (98.036575317382812, 7464.41796875), (103.05467224121094, 3425.947265625), (104.54708099365234, 1672.02294921875), (105.03382873535156, 2874.946533203125), (107.08580017089844, 2453.259765625), (111.04442596435547, 7588.1669921875), (121.02876281738281, 124546.71875), (121.03961181640625, 16867.443359375), (121.06389617919922, 2008.398681640625), (122.03179168701172, 4006.6845703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SHVCSCWHWMSGTE-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":6.2039843176e-05,"d":"6.20E-05"},"SHVCSCWHWMSGTE-UHFFFAOYSA-N",113326,"CHEBI:74733","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74733","A pyrimidone that is uracil with a methyl group at position 6.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"6-METHYLURACIL","InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N",0,1,0,12283,"http://pubchem.ncbi.nlm.nih.gov/compound/12283","chebi","6-METHYLURACIL///626-48-2///2,4-Dihydroxy-6-methylpyrimidine///6-methylpyrimidine-2,4(1H,3H)-dione///Pseudothymine///6-methylpyrimidine-2,4-diol///4-Methyluracil///2,4(1H,3H)-Pyrimidinedione, 6-methyl-///Uracil, 6-methyl-///6-Methyl-1H-pyrimidine-2,4-dione///6-Methyl-2,4(1H,3H)-pyrimidinedione///Pseudothymine (VAN)///2,4-Pyrimidinediol, 6-methyl-///NSC 9456///AWD 23-15///UNII-5O052W0G6I///2(1H)-Pyrimidinone, 4-hydroxy-6-methyl-///C5H6N2O2///CHEBI:74733///HSDB 5508///SHVCSCWHWMSGTE-UHFFFAOYSA-N///EINECS 210-949-4///MFCD00006028///AI3-25472///AB-323/25048156///15985-99-6///6-methyl-1,3-dihydropyrimidine-2,4-dione///Metacyl///Methacyl///6-methyl uracil///4-(6)-Methyluracil///PubChem20755///ACMC-20a0ss///ACMC-209n6o///WLN: T6MVMVJ F1///DSSTox_CID_30880///DSSTox_GSID_52308///SCHEMBL60308///24PYRIMIDINEDIONE6methyl///KSC354E4H///ARONIS23909///D115207_ALDRICH///6-methylpyrimidine-2,4-dione///AC1L1Z96///CHEMBL1650614///CTK2F4243///NSC9456///5O052W0G6I///HMS1762E01///ZINC162484",null,113326,"CHEBI:74733","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74733","A pyrimidone that is uracil with a methyl group at position 6.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"6-METHYLURACIL","InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N",0,1,0,12283,"http://pubchem.ncbi.nlm.nih.gov/compound/12283","chebi","6-METHYLURACIL///626-48-2///2,4-Dihydroxy-6-methylpyrimidine///6-methylpyrimidine-2,4(1H,3H)-dione///Pseudothymine///6-methylpyrimidine-2,4-diol///4-Methyluracil///2,4(1H,3H)-Pyrimidinedione, 6-methyl-///Uracil, 6-methyl-///6-Methyl-1H-pyrimidine-2,4-dione///6-Methyl-2,4(1H,3H)-pyrimidinedione///Pseudothymine (VAN)///2,4-Pyrimidinediol, 6-methyl-///NSC 9456///AWD 23-15///UNII-5O052W0G6I///2(1H)-Pyrimidinone, 4-hydroxy-6-methyl-///C5H6N2O2///CHEBI:74733///HSDB 5508///SHVCSCWHWMSGTE-UHFFFAOYSA-N///EINECS 210-949-4///MFCD00006028///AI3-25472///AB-323/25048156///15985-99-6///6-methyl-1,3-dihydropyrimidine-2,4-dione///Metacyl///Methacyl///6-methyl uracil///4-(6)-Methyluracil///PubChem20755///ACMC-20a0ss///ACMC-209n6o///WLN: T6MVMVJ F1///DSSTox_CID_30880///DSSTox_GSID_52308///SCHEMBL60308///24PYRIMIDINEDIONE6methyl///KSC354E4H///ARONIS23909///D115207_ALDRICH///6-methylpyrimidine-2,4-dione///AC1L1Z96///CHEMBL1650614///CTK2F4243///NSC9456///5O052W0G6I///HMS1762E01///ZINC162484",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6949164,2537003.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.01861572265625, 8197.0458984375), (56.617137908935547, 1568.56298828125), (56.965641021728516, 1467.61181640625), (63.656925201416016, 1978.251953125), (65.039482116699219, 76328.453125), (86.007072448730469, 2746.711181640625), (88.710693359375, 1676.6700439453125), (89.002197265625, 1516.6490478515625), (91.054832458496094, 1655.9708251953125), (92.450942993164062, 1685.5565185546875), (93.034172058105469, 21533.896484375), (93.070274353027344, 2659.048828125), (95.0499267578125, 2068.940673828125), (96.515357971191406, 1770.8861083984375), (97.514785766601562, 3366.26953125), (98.036575317382812, 7464.41796875), (103.05467224121094, 3425.947265625), (104.54708099365234, 1672.02294921875), (105.03382873535156, 2874.946533203125), (107.08580017089844, 2453.259765625), (111.04442596435547, 7588.1669921875), (121.02876281738281, 124546.71875), (121.03961181640625, 16867.443359375), (121.06389617919922, 2008.398681640625), (122.03179168701172, 4006.6845703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WLDPWZQYAVZTTP-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.83273126253e-06,"d":"3.83E-06"},"WLDPWZQYAVZTTP-UHFFFAOYSA-N",134877,"CHEBI:74743","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74743","An imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 1 and 2 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-Methyl-1H-imidazole-2-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N",0,1,0,557678,"http://pubchem.ncbi.nlm.nih.gov/compound/557678","chebi","1-Methyl-1H-imidazole-2-carboxylic acid///20485-43-2///1-methylimidazole-2-carboxylic acid///WLDPWZQYAVZTTP-UHFFFAOYSA-N///1-METHYL-1H-2-IMIDAZOLECARBOXYLIC ACID///PubChem8048///AC1LBGQT///ACMC-209fas///AC1Q3YYC///AC1Q5UGD///MEIMD(2)-OH///KSC205S8R///SCHEMBL114011///Jsp004187///SCHEMBL17510050///CHEBI:74743///CTK1A5988///ACN-P000772///ACT07511///ANW-24098///AR-1C4345///MFCD01863421///N-methyl-imidazole-2-carboxylic acid///SBB085637///ZINC19735770///AKOS000122544///AC-3085///CC20801///CM-1469///CS20745///MCULE-4526628775///PB21787///PS-3341///QC-1215///RP00802///Imidazole-2-carboxylic acid, 1-methyl-///AJ-35438///AK-28560///AM803482///BR-28560///HE178178///KB-12760///SC-02310///SY003797///1H-Imidazole-2-carboxylicacid, 1-methyl-///1-Methyl-1H-imidazole-2-carboxylic acid #///1-METHYL-2-IMIDAZOLECARBOXYLIC ACID///AB0023284///AB1001743///Lithium 1-Methyl-1H-imidazole-2-carboxylat",null,134877,"CHEBI:74743","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74743","An imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 1 and 2 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-Methyl-1H-imidazole-2-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N",0,1,0,557678,"http://pubchem.ncbi.nlm.nih.gov/compound/557678","chebi","1-Methyl-1H-imidazole-2-carboxylic acid///20485-43-2///1-methylimidazole-2-carboxylic acid///WLDPWZQYAVZTTP-UHFFFAOYSA-N///1-METHYL-1H-2-IMIDAZOLECARBOXYLIC ACID///PubChem8048///AC1LBGQT///ACMC-209fas///AC1Q3YYC///AC1Q5UGD///MEIMD(2)-OH///KSC205S8R///SCHEMBL114011///Jsp004187///SCHEMBL17510050///CHEBI:74743///CTK1A5988///ACN-P000772///ACT07511///ANW-24098///AR-1C4345///MFCD01863421///N-methyl-imidazole-2-carboxylic acid///SBB085637///ZINC19735770///AKOS000122544///AC-3085///CC20801///CM-1469///CS20745///MCULE-4526628775///PB21787///PS-3341///QC-1215///RP00802///Imidazole-2-carboxylic acid, 1-methyl-///AJ-35438///AK-28560///AM803482///BR-28560///HE178178///KB-12760///SC-02310///SY003797///1H-Imidazole-2-carboxylicacid, 1-methyl-///1-Methyl-1H-imidazole-2-carboxylic acid #///1-METHYL-2-IMIDAZOLECARBOXYLIC ACID///AB0023284///AB1001743///Lithium 1-Methyl-1H-imidazole-2-carboxylat",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6949164,2537003.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.01861572265625, 8197.0458984375), (56.617137908935547, 1568.56298828125), (56.965641021728516, 1467.61181640625), (63.656925201416016, 1978.251953125), (65.039482116699219, 76328.453125), (86.007072448730469, 2746.711181640625), (88.710693359375, 1676.6700439453125), (89.002197265625, 1516.6490478515625), (91.054832458496094, 1655.9708251953125), (92.450942993164062, 1685.5565185546875), (93.034172058105469, 21533.896484375), (93.070274353027344, 2659.048828125), (95.0499267578125, 2068.940673828125), (96.515357971191406, 1770.8861083984375), (97.514785766601562, 3366.26953125), (98.036575317382812, 7464.41796875), (103.05467224121094, 3425.947265625), (104.54708099365234, 1672.02294921875), (105.03382873535156, 2874.946533203125), (107.08580017089844, 2453.259765625), (111.04442596435547, 7588.1669921875), (121.02876281738281, 124546.71875), (121.03961181640625, 16867.443359375), (121.06389617919922, 2008.398681640625), (122.03179168701172, 4006.6845703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JYKNMRPMJXDBJS-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.8327466602e-05,"d":"3.83E-05"},"JYKNMRPMJXDBJS-UHFFFAOYSA-N",58923,"CHEBI:74745","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74745","An  imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 2 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methyl-1H-imidazole-2-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N",0,1,0,557497,"http://pubchem.ncbi.nlm.nih.gov/compound/557497","chebi","4-Methyl-1H-imidazole-2-carboxylic acid///70631-93-5///5-methyl-1H-imidazole-2-carboxylic acid///AC1LBGEB///AC1Q2OJL///AC1Q5UFO///Ambcb4401881///SCHEMBL148063///CHEBI:74745///CTK5D2680///JYKNMRPMJXDBJS-UHFFFAOYSA-N///ACN-P001152///ANW-60163///AR-1G3282///ZINC19093618///AKOS005174592///AKOS006230707///AKOS025394819///AB53262///RP00809///Imidazole-2-carboxylic acid, 4-methyl-///AJ-72174///AK-29453///AN-37730///HE029058///HE142438///KB-39765///4-Methyl-1H-imidazole-2-carboxylic acid #///AB0042026///AB1008871///DB-074328///TR-039386///FT-0083364///FT-0649955///ST24044861///Y9876///4-METHYL-1H-IMIDAZOLE-2-CARBOXYLICACID///Y-5586///4-METHYL-3H-IMIDAZOLE-2-CARBOXYLIC ACID///I14-13202",null,58923,"CHEBI:74745","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74745","An  imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 2 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methyl-1H-imidazole-2-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N",0,1,0,557497,"http://pubchem.ncbi.nlm.nih.gov/compound/557497","chebi","4-Methyl-1H-imidazole-2-carboxylic acid///70631-93-5///5-methyl-1H-imidazole-2-carboxylic acid///AC1LBGEB///AC1Q2OJL///AC1Q5UFO///Ambcb4401881///SCHEMBL148063///CHEBI:74745///CTK5D2680///JYKNMRPMJXDBJS-UHFFFAOYSA-N///ACN-P001152///ANW-60163///AR-1G3282///ZINC19093618///AKOS005174592///AKOS006230707///AKOS025394819///AB53262///RP00809///Imidazole-2-carboxylic acid, 4-methyl-///AJ-72174///AK-29453///AN-37730///HE029058///HE142438///KB-39765///4-Methyl-1H-imidazole-2-carboxylic acid #///AB0042026///AB1008871///DB-074328///TR-039386///FT-0083364///FT-0649955///ST24044861///Y9876///4-METHYL-1H-IMIDAZOLE-2-CARBOXYLICACID///Y-5586///4-METHYL-3H-IMIDAZOLE-2-CARBOXYLIC ACID///I14-13202",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6949164,2537003.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.01861572265625, 8197.0458984375), (56.617137908935547, 1568.56298828125), (56.965641021728516, 1467.61181640625), (63.656925201416016, 1978.251953125), (65.039482116699219, 76328.453125), (86.007072448730469, 2746.711181640625), (88.710693359375, 1676.6700439453125), (89.002197265625, 1516.6490478515625), (91.054832458496094, 1655.9708251953125), (92.450942993164062, 1685.5565185546875), (93.034172058105469, 21533.896484375), (93.070274353027344, 2659.048828125), (95.0499267578125, 2068.940673828125), (96.515357971191406, 1770.8861083984375), (97.514785766601562, 3366.26953125), (98.036575317382812, 7464.41796875), (103.05467224121094, 3425.947265625), (104.54708099365234, 1672.02294921875), (105.03382873535156, 2874.946533203125), (107.08580017089844, 2453.259765625), (111.04442596435547, 7588.1669921875), (121.02876281738281, 124546.71875), (121.03961181640625, 16867.443359375), (121.06389617919922, 2008.398681640625), (122.03179168701172, 4006.6845703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PRJKNHOMHKJCEJ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.74246905587e-05,"d":"4.74E-05"},"PRJKNHOMHKJCEJ-UHFFFAOYSA-N",96144,"CHEBI:70804///CHEBI:16974///CHEBI:57969","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70804///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16974///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57969","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-4-yl group.///An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-5-yl group.///Conjugate base of imidazol-4-ylacetic acid; major species at pH 7.3.","C5H6N2O2","HMDB02024","http://www.hmdb.ca/metabolites/HMDB02024",null,"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","PRJKNHOMHKJCEJ-UHFFFAOYSA-N",null,"C02835","http://www.genome.jp/dbget-bin/www_bget?C02835",null,null,"4-IMIDAZOLEACETATE",126.042927432,"Imidazole-4-acetic acid","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","PRJKNHOMHKJCEJ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","PRJKNHOMHKJCEJ-UHFFFAOYSA-N",0,1,0,96215,"http://pubchem.ncbi.nlm.nih.gov/compound/96215","msmls///chebi///metacyc///hmdb","Imidazole-4-acetic acid///645-65-8///imidazoleacetic acid///2-(1H-imidazol-5-yl)acetic acid///4(5)-Imidazoleacetate///Imidazolyl-4-acetic acid///IMAC///1H-Imidazole-4-acetic acid///4-Imidazoleacetic acid///4-Imidazoleacetate///(1H-Imidazol-4-yl)-acetic acid///Imidazole-4-acetate///1H-Imidazol-4-ylacetic acid///Lopac-I-0375///Imidazole acetate///Imidazole acetic acid///CHEBI:16974///imidazol-4-ylacetic acid///CHEMBL784///PRJKNHOMHKJCEJ-UHFFFAOYSA-N///2-(1H-imidazol-4-yl)acetic acid///2-(3H-imidazol-4-yl)acetic acid///ST057591///2-imidazol-4-ylacetic acid///IZC///30581-89-6 (Parent)///zlchem 872///imidazole-4acetic acid///Imidazole-4-aceticacid///Spectrum_001878///SpecPlus_000672///Imidazole-5-acetic acid///SCHEMBL49///AC1L3VZN///AC1Q1GTT///1H-Imidazole-5-aceticacid///Biomol-NT_000244///UNII-IGZ30Z24EJ///Imidazoleacetic acid (VAN)///IGZ30Z24EJ///Lopac0_000609///1H-imidazol-5-ylacetic acid///KBioSS_002404///DivK1c_006768///BPBio1_000793///1H-Imidazol-4-ylacetic acid #///BDBM85712///CHEBI:70804///CTK2F3566///CTK7J2192",null,96144,"CHEBI:70804///CHEBI:16974///CHEBI:57969","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70804///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16974///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57969","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-4-yl group.///An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-5-yl group.///Conjugate base of imidazol-4-ylacetic acid; major species at pH 7.3.","C5H6N2O2","HMDB02024","http://www.hmdb.ca/metabolites/HMDB02024",null,"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","PRJKNHOMHKJCEJ-UHFFFAOYSA-N",null,"C02835","http://www.genome.jp/dbget-bin/www_bget?C02835",null,null,"4-IMIDAZOLEACETATE",126.042927432,"Imidazole-4-acetic acid","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","PRJKNHOMHKJCEJ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","PRJKNHOMHKJCEJ-UHFFFAOYSA-N",0,1,0,96215,"http://pubchem.ncbi.nlm.nih.gov/compound/96215","msmls///chebi///metacyc///hmdb","Imidazole-4-acetic acid///645-65-8///imidazoleacetic acid///2-(1H-imidazol-5-yl)acetic acid///4(5)-Imidazoleacetate///Imidazolyl-4-acetic acid///IMAC///1H-Imidazole-4-acetic acid///4-Imidazoleacetic acid///4-Imidazoleacetate///(1H-Imidazol-4-yl)-acetic acid///Imidazole-4-acetate///1H-Imidazol-4-ylacetic acid///Lopac-I-0375///Imidazole acetate///Imidazole acetic acid///CHEBI:16974///imidazol-4-ylacetic acid///CHEMBL784///PRJKNHOMHKJCEJ-UHFFFAOYSA-N///2-(1H-imidazol-4-yl)acetic acid///2-(3H-imidazol-4-yl)acetic acid///ST057591///2-imidazol-4-ylacetic acid///IZC///30581-89-6 (Parent)///zlchem 872///imidazole-4acetic acid///Imidazole-4-aceticacid///Spectrum_001878///SpecPlus_000672///Imidazole-5-acetic acid///SCHEMBL49///AC1L3VZN///AC1Q1GTT///1H-Imidazole-5-aceticacid///Biomol-NT_000244///UNII-IGZ30Z24EJ///Imidazoleacetic acid (VAN)///IGZ30Z24EJ///Lopac0_000609///1H-imidazol-5-ylacetic acid///KBioSS_002404///DivK1c_006768///BPBio1_000793///1H-Imidazol-4-ylacetic acid #///BDBM85712///CHEBI:70804///CTK2F3566///CTK7J2192",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6949164,2537003.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.01861572265625, 8197.0458984375), (56.617137908935547, 1568.56298828125), (56.965641021728516, 1467.61181640625), (63.656925201416016, 1978.251953125), (65.039482116699219, 76328.453125), (86.007072448730469, 2746.711181640625), (88.710693359375, 1676.6700439453125), (89.002197265625, 1516.6490478515625), (91.054832458496094, 1655.9708251953125), (92.450942993164062, 1685.5565185546875), (93.034172058105469, 21533.896484375), (93.070274353027344, 2659.048828125), (95.0499267578125, 2068.940673828125), (96.515357971191406, 1770.8861083984375), (97.514785766601562, 3366.26953125), (98.036575317382812, 7464.41796875), (103.05467224121094, 3425.947265625), (104.54708099365234, 1672.02294921875), (105.03382873535156, 2874.946533203125), (107.08580017089844, 2453.259765625), (111.04442596435547, 7588.1669921875), (121.02876281738281, 124546.71875), (121.03961181640625, 16867.443359375), (121.06389617919922, 2008.398681640625), (122.03179168701172, 4006.6845703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JREJQAWGQCMSIY-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.12575185203e-05,"d":"5.13E-05"},"JREJQAWGQCMSIY-UHFFFAOYSA-N",56959,"CHEBI:74737","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74737","A member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group substituents at position 5.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-methyl-1H-pyrazole-5-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N",0,1,0,643158,"http://pubchem.ncbi.nlm.nih.gov/compound/643158","chebi","1-methyl-1H-pyrazole-5-carboxylic acid///16034-46-1///1-methylpyrazole-5-carboxylic acid///2-Methyl-2H-pyrazole-3-carboxylic acid///2-methylpyrazole-3-carboxylic acid///1H-pyrazole-5-carboxylic acid, 1-methyl-///CHEBI:74737///5-Carboxy-1-methyl-1H-pyrazole///JREJQAWGQCMSIY-UHFFFAOYSA-N///1-Methyl-1H-pyrazole-5-carboxylicacid///2H-Pyrazole-3-carboxylic acid, 2-methyl-///ZERO/005135///ACMC-209dkx///AC1LD6M5///AC1Q40EK///KSC173G6T///SCHEMBL262323///CHEMBL2287221///CTK0H3369///BB_SC-6188///ALBB-000283///ZINC1049740///ANW-21871///BBL001461///MFCD00464253///SBB000007///STK301313///AKOS000301200///1-methyl-1H-pyrazol-5-carboxylic acid///2-Methyl-2H-pyrazole-3-carboxylicacid///AC-7334///AN-3094///CM-1832///CS17278///LS20083///MCULE-2921786113///PB26026///PS-5369///QC-4532///RP00801///TRA0033802///VP20003///1H-Pyrazole-5-carboxylicacid, 1-methyl-///AJ-24813///AK-33521///BAS 00380246///BC649926///HE029053///HE178301///KB-12797///KB-94556///SC-25328///ST005602///SY005770///1-METHYL-5-PYRAZOLECARBOXYLIC ACID///AB0022585///AB1000572///DB-025018///ST2415401///TC-060575///WT-130153///4CH-012464///AM20080432///FT-0601808///M2494///METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID///W3480///EN300-31077///C-8138///M80042///I04-0391///InChI=1/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9",null,56959,"CHEBI:74737","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74737","A member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group substituents at position 5.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-methyl-1H-pyrazole-5-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N",0,1,0,643158,"http://pubchem.ncbi.nlm.nih.gov/compound/643158","chebi","1-methyl-1H-pyrazole-5-carboxylic acid///16034-46-1///1-methylpyrazole-5-carboxylic acid///2-Methyl-2H-pyrazole-3-carboxylic acid///2-methylpyrazole-3-carboxylic acid///1H-pyrazole-5-carboxylic acid, 1-methyl-///CHEBI:74737///5-Carboxy-1-methyl-1H-pyrazole///JREJQAWGQCMSIY-UHFFFAOYSA-N///1-Methyl-1H-pyrazole-5-carboxylicacid///2H-Pyrazole-3-carboxylic acid, 2-methyl-///ZERO/005135///ACMC-209dkx///AC1LD6M5///AC1Q40EK///KSC173G6T///SCHEMBL262323///CHEMBL2287221///CTK0H3369///BB_SC-6188///ALBB-000283///ZINC1049740///ANW-21871///BBL001461///MFCD00464253///SBB000007///STK301313///AKOS000301200///1-methyl-1H-pyrazol-5-carboxylic acid///2-Methyl-2H-pyrazole-3-carboxylicacid///AC-7334///AN-3094///CM-1832///CS17278///LS20083///MCULE-2921786113///PB26026///PS-5369///QC-4532///RP00801///TRA0033802///VP20003///1H-Pyrazole-5-carboxylicacid, 1-methyl-///AJ-24813///AK-33521///BAS 00380246///BC649926///HE029053///HE178301///KB-12797///KB-94556///SC-25328///ST005602///SY005770///1-METHYL-5-PYRAZOLECARBOXYLIC ACID///AB0022585///AB1000572///DB-025018///ST2415401///TC-060575///WT-130153///4CH-012464///AM20080432///FT-0601808///M2494///METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID///W3480///EN300-31077///C-8138///M80042///I04-0391///InChI=1/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6949164,2537003.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.01861572265625, 8197.0458984375), (56.617137908935547, 1568.56298828125), (56.965641021728516, 1467.61181640625), (63.656925201416016, 1978.251953125), (65.039482116699219, 76328.453125), (86.007072448730469, 2746.711181640625), (88.710693359375, 1676.6700439453125), (89.002197265625, 1516.6490478515625), (91.054832458496094, 1655.9708251953125), (92.450942993164062, 1685.5565185546875), (93.034172058105469, 21533.896484375), (93.070274353027344, 2659.048828125), (95.0499267578125, 2068.940673828125), (96.515357971191406, 1770.8861083984375), (97.514785766601562, 3366.26953125), (98.036575317382812, 7464.41796875), (103.05467224121094, 3425.947265625), (104.54708099365234, 1672.02294921875), (105.03382873535156, 2874.946533203125), (107.08580017089844, 2453.259765625), (111.04442596435547, 7588.1669921875), (121.02876281738281, 124546.71875), (121.03961181640625, 16867.443359375), (121.06389617919922, 2008.398681640625), (122.03179168701172, 4006.6845703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RWQNBRDOKXIBIV-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":6.2039843176e-05,"d":"6.20E-05"},"RWQNBRDOKXIBIV-UHFFFAOYSA-N",110500,"CHEBI:17821","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17821","A pyrimidine nucleobase that is uracil in which the hydrogen at position 5 is replaced by a methyl group.","C5H6N2O2","HMDB00262","http://www.hmdb.ca/metabolites/HMDB00262",null,"InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N",null,"C00178","http://www.genome.jp/dbget-bin/www_bget?C00178",null,null,"THYMINE",126.042927432,"thymine","InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N",0,1,0,1135,"http://pubchem.ncbi.nlm.nih.gov/compound/1135","chebi///msmls///wikidata///metacyc///hmdb","thymine///5-methyluracil///65-71-4///Thymin///2,4-Dihydroxy-5-methylpyrimidine///2,4(1H,3H)-Pyrimidinedione, 5-methyl-///5-methylpyrimidine-2,4(1H,3H)-dione///5-methyl-2,4(1H,3H)-pyrimidinedione///Thymin (purine base)///5-Methyl Uracil///5-Methylpyrimidine-2,4-dione///5-Methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione///5-methyl-1H-pyrimidine-2,4-dione///CCRIS 5584///CHEBI:17821///5-Methyl-2,4-dihydroxypyrimidine///NSC14705///CHEMBL993///4-Hydroxy-5-methylpyrimidin-2(1H)-one///AI3-25479///RWQNBRDOKXIBIV-UHFFFAOYSA-N///EINECS 200-616-1///NSC 14705///3059-73-2///5-methyl-1,3-dihydropyrimidine-2,4-dione///Thymine-t///5-methyl-uracil///Thymine (VAN)///(3H)Methylthymidine///Methyl-3H thymidine///Thymine (8CI)///PubChem9313///Thymine-2-14C///AC1L1ASZ///5-methy uracil(Thymine)///UNII-QR26YLT7LT///ACMC-1BI1O///QR26YLT7LT///Epitope ID:167476///Thymine (VAN) (8CI)///AC1Q2QH4///SCHEMBL5235///DSSTox_CID_30914///DSSTox_GSID_52342///5-methylpyrimidine-2,4-diol///KSC492E2J///T0376_SIGMA///T0895_SIGMA///T1033_SIGMA///T9019_SIGMA",null,110500,"CHEBI:17821","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17821","A pyrimidine nucleobase that is uracil in which the hydrogen at position 5 is replaced by a methyl group.","C5H6N2O2","HMDB00262","http://www.hmdb.ca/metabolites/HMDB00262",null,"InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N",null,"C00178","http://www.genome.jp/dbget-bin/www_bget?C00178",null,null,"THYMINE",126.042927432,"thymine","InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N",0,1,0,1135,"http://pubchem.ncbi.nlm.nih.gov/compound/1135","chebi///msmls///wikidata///metacyc///hmdb","thymine///5-methyluracil///65-71-4///Thymin///2,4-Dihydroxy-5-methylpyrimidine///2,4(1H,3H)-Pyrimidinedione, 5-methyl-///5-methylpyrimidine-2,4(1H,3H)-dione///5-methyl-2,4(1H,3H)-pyrimidinedione///Thymin (purine base)///5-Methyl Uracil///5-Methylpyrimidine-2,4-dione///5-Methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione///5-methyl-1H-pyrimidine-2,4-dione///CCRIS 5584///CHEBI:17821///5-Methyl-2,4-dihydroxypyrimidine///NSC14705///CHEMBL993///4-Hydroxy-5-methylpyrimidin-2(1H)-one///AI3-25479///RWQNBRDOKXIBIV-UHFFFAOYSA-N///EINECS 200-616-1///NSC 14705///3059-73-2///5-methyl-1,3-dihydropyrimidine-2,4-dione///Thymine-t///5-methyl-uracil///Thymine (VAN)///(3H)Methylthymidine///Methyl-3H thymidine///Thymine (8CI)///PubChem9313///Thymine-2-14C///AC1L1ASZ///5-methy uracil(Thymine)///UNII-QR26YLT7LT///ACMC-1BI1O///QR26YLT7LT///Epitope ID:167476///Thymine (VAN) (8CI)///AC1Q2QH4///SCHEMBL5235///DSSTox_CID_30914///DSSTox_GSID_52342///5-methylpyrimidine-2,4-diol///KSC492E2J///T0376_SIGMA///T0895_SIGMA///T1033_SIGMA///T9019_SIGMA",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6949164,2537003.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.01861572265625, 8197.0458984375), (56.617137908935547, 1568.56298828125), (56.965641021728516, 1467.61181640625), (63.656925201416016, 1978.251953125), (65.039482116699219, 76328.453125), (86.007072448730469, 2746.711181640625), (88.710693359375, 1676.6700439453125), (89.002197265625, 1516.6490478515625), (91.054832458496094, 1655.9708251953125), (92.450942993164062, 1685.5565185546875), (93.034172058105469, 21533.896484375), (93.070274353027344, 2659.048828125), (95.0499267578125, 2068.940673828125), (96.515357971191406, 1770.8861083984375), (97.514785766601562, 3366.26953125), (98.036575317382812, 7464.41796875), (103.05467224121094, 3425.947265625), (104.54708099365234, 1672.02294921875), (105.03382873535156, 2874.946533203125), (107.08580017089844, 2453.259765625), (111.04442596435547, 7588.1669921875), (121.02876281738281, 124546.71875), (121.03961181640625, 16867.443359375), (121.06389617919922, 2008.398681640625), (122.03179168701172, 4006.6845703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ULHLTDXPKWELHQ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.37124106838e-06,"d":"2.37E-06"},"ULHLTDXPKWELHQ-UHFFFAOYSA-N",122112,"CHEBI:74747","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74747","An imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 4 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)","ULHLTDXPKWELHQ-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methyl-1H-imidazole-5-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)","ULHLTDXPKWELHQ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)","ULHLTDXPKWELHQ-UHFFFAOYSA-N",0,1,0,73825,"http://pubchem.ncbi.nlm.nih.gov/compound/73825","chebi","4-Methyl-1H-imidazole-5-carboxylic acid///1457-59-6///5-methyl-1H-imidazole-4-carboxylic acid///5-Methyl-3H-imidazole-4-carboxylic acid///5-Methyl-4-imidazolecarboxylic Acid///Imidazole-5-carboxylic acid, 4-methyl-///1H-Imidazole-5-carboxylicacid, 4-methyl-///5-Methyl-1H-4-carboxylic acid///AC1Q5UGM///AC1L2KL7///Ambcb4402344///SCHEMBL266474///CHEBI:74747///CTK0H7878///ULHLTDXPKWELHQ-UHFFFAOYSA-N///ZINC2004010///EINECS 215-944-0///AR-1J2288///SBB050979///STK897772///AKOS005173403///AKOS005638916///Imidazole-5-carboxylic acid,4-methyl-///MCULE-8395032119///1H-Imidazole-5-carboxylicacid,4-methyl-///AJ-63487///AK153096///AM803223///HE029061///HE130241///KB-99211///SY022377///1H-Imidazole-5-carboxylic acid, 4-methyl-///DB-063623///KB-246546///KB-297102///TC-307924///TR-050396///4CH-025106///BB 0253702///R2712///ST24043877///M57015///Y-7301///AB01332349-02///S14-2813",null,122112,"CHEBI:74747","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74747","An imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 4 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)","ULHLTDXPKWELHQ-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methyl-1H-imidazole-5-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)","ULHLTDXPKWELHQ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)","ULHLTDXPKWELHQ-UHFFFAOYSA-N",0,1,0,73825,"http://pubchem.ncbi.nlm.nih.gov/compound/73825","chebi","4-Methyl-1H-imidazole-5-carboxylic acid///1457-59-6///5-methyl-1H-imidazole-4-carboxylic acid///5-Methyl-3H-imidazole-4-carboxylic acid///5-Methyl-4-imidazolecarboxylic Acid///Imidazole-5-carboxylic acid, 4-methyl-///1H-Imidazole-5-carboxylicacid, 4-methyl-///5-Methyl-1H-4-carboxylic acid///AC1Q5UGM///AC1L2KL7///Ambcb4402344///SCHEMBL266474///CHEBI:74747///CTK0H7878///ULHLTDXPKWELHQ-UHFFFAOYSA-N///ZINC2004010///EINECS 215-944-0///AR-1J2288///SBB050979///STK897772///AKOS005173403///AKOS005638916///Imidazole-5-carboxylic acid,4-methyl-///MCULE-8395032119///1H-Imidazole-5-carboxylicacid,4-methyl-///AJ-63487///AK153096///AM803223///HE029061///HE130241///KB-99211///SY022377///1H-Imidazole-5-carboxylic acid, 4-methyl-///DB-063623///KB-246546///KB-297102///TC-307924///TR-050396///4CH-025106///BB 0253702///R2712///ST24043877///M57015///Y-7301///AB01332349-02///S14-2813",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6949164,2537003.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.01861572265625, 8197.0458984375), (56.617137908935547, 1568.56298828125), (56.965641021728516, 1467.61181640625), (63.656925201416016, 1978.251953125), (65.039482116699219, 76328.453125), (86.007072448730469, 2746.711181640625), (88.710693359375, 1676.6700439453125), (89.002197265625, 1516.6490478515625), (91.054832458496094, 1655.9708251953125), (92.450942993164062, 1685.5565185546875), (93.034172058105469, 21533.896484375), (93.070274353027344, 2659.048828125), (95.0499267578125, 2068.940673828125), (96.515357971191406, 1770.8861083984375), (97.514785766601562, 3366.26953125), (98.036575317382812, 7464.41796875), (103.05467224121094, 3425.947265625), (104.54708099365234, 1672.02294921875), (105.03382873535156, 2874.946533203125), (107.08580017089844, 2453.259765625), (111.04442596435547, 7588.1669921875), (121.02876281738281, 124546.71875), (121.03961181640625, 16867.443359375), (121.06389617919922, 2008.398681640625), (122.03179168701172, 4006.6845703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UPPPWUOZCSMDTR-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.48495745155e-05,"d":"9.48E-05"},"UPPPWUOZCSMDTR-UHFFFAOYSA-N",123161,"CHEBI:74741","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74741","A member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group at position 4.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)","UPPPWUOZCSMDTR-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-methyl-1H-pyrazole-4-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)","UPPPWUOZCSMDTR-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)","UPPPWUOZCSMDTR-UHFFFAOYSA-N",0,1,0,643160,"http://pubchem.ncbi.nlm.nih.gov/compound/643160","chebi","1-methyl-1H-pyrazole-4-carboxylic acid///5952-92-1///1-Methyl-4-pyrazolecarboxylic acid///1-methylpyrazole-4-carboxylic acid///1H-pyrazole-4-carboxylic acid, 1-methyl-///CHEMBL393429///CHEBI:74741///4-Carboxy-1-methyl-1H-pyrazole///1-methylpyrazole-4-carboxylicacid///UPPPWUOZCSMDTR-UHFFFAOYSA-N///zlchem 1243///PubChem16306///PubChem20860///BAS 10145669///AC1LD6MB///AC1Q3YSK///ACMC-209me3///KSC275C4L///SCHEMBL248730///682063_ALDRICH///CTK1H5145///ZLE0018///1-methylpyrazol-4-carboxylic acid///BB_SC-6364///ACN-C001016///ACN-S004301///ALBB-000147///ZINC1088698///1-methyl-pyrazole-4-carboxylic acid///ANW-33289///BBL015776///BDBM50216522///CM-029///GEO-03720///MFCD00159641///SBB000052///STK256630///Methyl-1H-pyrazole-4-carboxylic acid///AKOS000206893///ACN-001016///CS19177///MCULE-4399518565///PB27447///PS-3985///QC-2449///RP19674///RP19677///TRA-0197841///1-methyl-1 h-pyrazole-4-carboxylic acid///AJ-25017",null,123161,"CHEBI:74741","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74741","A member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group at position 4.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)","UPPPWUOZCSMDTR-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-methyl-1H-pyrazole-4-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)","UPPPWUOZCSMDTR-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)","UPPPWUOZCSMDTR-UHFFFAOYSA-N",0,1,0,643160,"http://pubchem.ncbi.nlm.nih.gov/compound/643160","chebi","1-methyl-1H-pyrazole-4-carboxylic acid///5952-92-1///1-Methyl-4-pyrazolecarboxylic acid///1-methylpyrazole-4-carboxylic acid///1H-pyrazole-4-carboxylic acid, 1-methyl-///CHEMBL393429///CHEBI:74741///4-Carboxy-1-methyl-1H-pyrazole///1-methylpyrazole-4-carboxylicacid///UPPPWUOZCSMDTR-UHFFFAOYSA-N///zlchem 1243///PubChem16306///PubChem20860///BAS 10145669///AC1LD6MB///AC1Q3YSK///ACMC-209me3///KSC275C4L///SCHEMBL248730///682063_ALDRICH///CTK1H5145///ZLE0018///1-methylpyrazol-4-carboxylic acid///BB_SC-6364///ACN-C001016///ACN-S004301///ALBB-000147///ZINC1088698///1-methyl-pyrazole-4-carboxylic acid///ANW-33289///BBL015776///BDBM50216522///CM-029///GEO-03720///MFCD00159641///SBB000052///STK256630///Methyl-1H-pyrazole-4-carboxylic acid///AKOS000206893///ACN-001016///CS19177///MCULE-4399518565///PB27447///PS-3985///QC-2449///RP19674///RP19677///TRA-0197841///1-methyl-1 h-pyrazole-4-carboxylic acid///AJ-25017",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6949164,2537003.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.01861572265625, 8197.0458984375), (56.617137908935547, 1568.56298828125), (56.965641021728516, 1467.61181640625), (63.656925201416016, 1978.251953125), (65.039482116699219, 76328.453125), (86.007072448730469, 2746.711181640625), (88.710693359375, 1676.6700439453125), (89.002197265625, 1516.6490478515625), (91.054832458496094, 1655.9708251953125), (92.450942993164062, 1685.5565185546875), (93.034172058105469, 21533.896484375), (93.070274353027344, 2659.048828125), (95.0499267578125, 2068.940673828125), (96.515357971191406, 1770.8861083984375), (97.514785766601562, 3366.26953125), (98.036575317382812, 7464.41796875), (103.05467224121094, 3425.947265625), (104.54708099365234, 1672.02294921875), (105.03382873535156, 2874.946533203125), (107.08580017089844, 2453.259765625), (111.04442596435547, 7588.1669921875), (121.02876281738281, 124546.71875), (121.03961181640625, 16867.443359375), (121.06389617919922, 2008.398681640625), (122.03179168701172, 4006.6845703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FNHVVMJBCILJGA-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.81227466409E-4,"FNHVVMJBCILJGA-UHFFFAOYSA-N",29911,"CHEBI:74740","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74740","A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 4 and 3 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-METHYLPYRAZOLE-3-CARBOXYLIC ACID","InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N",0,1,0,5324580,"http://pubchem.ncbi.nlm.nih.gov/compound/5324580","chebi","4-METHYLPYRAZOLE-3-CARBOXYLIC ACID///82231-51-4///4-methyl-1H-pyrazole-3-carboxylic acid///4-methyl-2H-pyrazole-3-carboxylic Acid///4-methyl-1H-pyrazole-5-carboxylic acid///1H-Pyrazole-3-carboxylic acid, 4-methyl-///PubChem19201///ACMC-209pnu///AC1NT5BU///SCHEMBL950861///CHEBI:74740///CTK2I6718///FNHVVMJBCILJGA-UHFFFAOYSA-N///6212AJ///ANW-37528///KM2110///ZINC26898508///AKOS006375426///AKOS022667856///TRA0032746///4-METHYLPYRAZOLE-5-CARBOXYLICACID///AJ-83193///AK-83318///HE029057///HE142574///SC-52505///SY008321///4-METHYLPYRAZOLE-5-CARBOXYLIC ACID///AB1001096///DB-075825///KB-242846///TC-126273///InChI=1/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9",null,29911,"CHEBI:74740","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74740","A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 4 and 3 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-METHYLPYRAZOLE-3-CARBOXYLIC ACID","InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N",0,1,0,5324580,"http://pubchem.ncbi.nlm.nih.gov/compound/5324580","chebi","4-METHYLPYRAZOLE-3-CARBOXYLIC ACID///82231-51-4///4-methyl-1H-pyrazole-3-carboxylic acid///4-methyl-2H-pyrazole-3-carboxylic Acid///4-methyl-1H-pyrazole-5-carboxylic acid///1H-Pyrazole-3-carboxylic acid, 4-methyl-///PubChem19201///ACMC-209pnu///AC1NT5BU///SCHEMBL950861///CHEBI:74740///CTK2I6718///FNHVVMJBCILJGA-UHFFFAOYSA-N///6212AJ///ANW-37528///KM2110///ZINC26898508///AKOS006375426///AKOS022667856///TRA0032746///4-METHYLPYRAZOLE-5-CARBOXYLICACID///AJ-83193///AK-83318///HE029057///HE142574///SC-52505///SY008321///4-METHYLPYRAZOLE-5-CARBOXYLIC ACID///AB1001096///DB-075825///KB-242846///TC-126273///InChI=1/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6949164,2537003.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.01861572265625, 8197.0458984375), (56.617137908935547, 1568.56298828125), (56.965641021728516, 1467.61181640625), (63.656925201416016, 1978.251953125), (65.039482116699219, 76328.453125), (86.007072448730469, 2746.711181640625), (88.710693359375, 1676.6700439453125), (89.002197265625, 1516.6490478515625), (91.054832458496094, 1655.9708251953125), (92.450942993164062, 1685.5565185546875), (93.034172058105469, 21533.896484375), (93.070274353027344, 2659.048828125), (95.0499267578125, 2068.940673828125), (96.515357971191406, 1770.8861083984375), (97.514785766601562, 3366.26953125), (98.036575317382812, 7464.41796875), (103.05467224121094, 3425.947265625), (104.54708099365234, 1672.02294921875), (105.03382873535156, 2874.946533203125), (107.08580017089844, 2453.259765625), (111.04442596435547, 7588.1669921875), (121.02876281738281, 124546.71875), (121.03961181640625, 16867.443359375), (121.06389617919922, 2008.398681640625), (122.03179168701172, 4006.6845703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HLYYXPDTFLUERX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000390324787065,"HLYYXPDTFLUERX-UHFFFAOYSA-N",42694,"CHEBI:74742","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74742","A member of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 3 and 4 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"3-Methyl-1H-pyrazole-4-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N",0,1,0,557600,"http://pubchem.ncbi.nlm.nih.gov/compound/557600","chebi","3-Methyl-1H-pyrazole-4-carboxylic acid///40704-11-8///5-methyl-1H-pyrazole-4-carboxylic acid///3-Methylpyrazole-4-carboxylic acid///1035225-22-9///HLYYXPDTFLUERX-UHFFFAOYSA-N///3-methyl-pyrazole-4-carboxylic acid///3-methyl-2H-pyrazole-4-carboxylic acid///ZERO/005275///AC1LBGKW///AC1Q2ETV///AC1Q2Q5C///AC1Q5UC6///KSC235M6H///SCHEMBL263529///644919_ALDRICH///CHEBI:74742///CTK1D5663///CTK8B7521///BB_SC-6431///BB_SC-7363///5-Methylpyrazole-4-carboxylic acid///ALBB-005391///ZINC8700060///ANW-48874///ANW-57560///AR-1F4574///BBL011874///MFCD00608153///SBB013290///STK500937///AKOS000111464///AKOS000263856///AKOS025394089///AB06539///CS18295///MCULE-3024852965///RP19616///RP19679///1H-Pyrazole-4-carboxylicacid, 3-methyl-///AJ-58330///AJ-70859///AK-39586///AK-76108///BAS 10143383///BR-39586///HE021541///HE147644///KB-32683///KB-99214///SC-53982///SY013801///TS-01652///1H-Pyrazole-4-carboxylic acid, 3-methyl-///3-Methyl-1H-pyrazole-4-carboxylic acid #///AB0024785///ST2417785///ST4113240///TC-146305///TL8002957///TR-032273///4CH-012985///BB 0216334///BB 0237696///FT-0677171///W6126///3-METHYL-1H-PYRAZOLE-4-CARBOXYLICACID///EN300-27672///L-3600///S-4450///A825247///A1-00168///I04-4607///T6980951///F3379-1064",null,42694,"CHEBI:74742","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74742","A member of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 3 and 4 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"3-Methyl-1H-pyrazole-4-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N",0,1,0,557600,"http://pubchem.ncbi.nlm.nih.gov/compound/557600","chebi","3-Methyl-1H-pyrazole-4-carboxylic acid///40704-11-8///5-methyl-1H-pyrazole-4-carboxylic acid///3-Methylpyrazole-4-carboxylic acid///1035225-22-9///HLYYXPDTFLUERX-UHFFFAOYSA-N///3-methyl-pyrazole-4-carboxylic acid///3-methyl-2H-pyrazole-4-carboxylic acid///ZERO/005275///AC1LBGKW///AC1Q2ETV///AC1Q2Q5C///AC1Q5UC6///KSC235M6H///SCHEMBL263529///644919_ALDRICH///CHEBI:74742///CTK1D5663///CTK8B7521///BB_SC-6431///BB_SC-7363///5-Methylpyrazole-4-carboxylic acid///ALBB-005391///ZINC8700060///ANW-48874///ANW-57560///AR-1F4574///BBL011874///MFCD00608153///SBB013290///STK500937///AKOS000111464///AKOS000263856///AKOS025394089///AB06539///CS18295///MCULE-3024852965///RP19616///RP19679///1H-Pyrazole-4-carboxylicacid, 3-methyl-///AJ-58330///AJ-70859///AK-39586///AK-76108///BAS 10143383///BR-39586///HE021541///HE147644///KB-32683///KB-99214///SC-53982///SY013801///TS-01652///1H-Pyrazole-4-carboxylic acid, 3-methyl-///3-Methyl-1H-pyrazole-4-carboxylic acid #///AB0024785///ST2417785///ST4113240///TC-146305///TL8002957///TR-032273///4CH-012985///BB 0216334///BB 0237696///FT-0677171///W6126///3-METHYL-1H-PYRAZOLE-4-CARBOXYLICACID///EN300-27672///L-3600///S-4450///A825247///A1-00168///I04-4607///T6980951///F3379-1064",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6949164,2537003.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.01861572265625, 8197.0458984375), (56.617137908935547, 1568.56298828125), (56.965641021728516, 1467.61181640625), (63.656925201416016, 1978.251953125), (65.039482116699219, 76328.453125), (86.007072448730469, 2746.711181640625), (88.710693359375, 1676.6700439453125), (89.002197265625, 1516.6490478515625), (91.054832458496094, 1655.9708251953125), (92.450942993164062, 1685.5565185546875), (93.034172058105469, 21533.896484375), (93.070274353027344, 2659.048828125), (95.0499267578125, 2068.940673828125), (96.515357971191406, 1770.8861083984375), (97.514785766601562, 3366.26953125), (98.036575317382812, 7464.41796875), (103.05467224121094, 3425.947265625), (104.54708099365234, 1672.02294921875), (105.03382873535156, 2874.946533203125), (107.08580017089844, 2453.259765625), (111.04442596435547, 7588.1669921875), (121.02876281738281, 124546.71875), (121.03961181640625, 16867.443359375), (121.06389617919922, 2008.398681640625), (122.03179168701172, 4006.6845703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XBCXJKGHPABGSD-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.4095587111E-4,"XBCXJKGHPABGSD-UHFFFAOYSA-N",139170,"CHEBI:69445","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69445","A pyrimidone that is uracil with a methyl group substituent at position 1.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-METHYLURACIL","InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N",0,1,0,12009,"http://pubchem.ncbi.nlm.nih.gov/compound/12009","chebi","1-METHYLURACIL///615-77-0///1-Methyl-2,4(1H,3H)-pyrimidinedione///1-methylpyrimidine-2,4(1H,3H)-dione///1-methylpyrimidine-2,4-dione///Uracil, 1-methyl-///2,4(1H,3H)-Pyrimidinedione, 1-methyl-///XBCXJKGHPABGSD-UHFFFAOYSA-N///NSC44432///NSC 44432///27942-00-3///ST51038140///AC1L1YN3///AC1Q3YW3///SCHEMBL35355///Uracil, 1-methyl- (8CI)///293768_ALDRICH///SCHEMBL12677264///CHEBI:69445///CTK4G0503///HMS1741M02///ZINC409298///1-methyl-1h-pyrimidine-2,4-dione///2,3H)-Pyrimidinedione, 1-methyl-///GEO-01979///NSC-44432///ZINC00409298///2,4(1H,3H)-Pyrimidinedione,methyl-///AKOS001204335///MCULE-4954410074///VP50016///AK307490///AN-46578///HC210055///HE000443///HE177918///HE177919///SC-69827///ZB013928///1-Methyl-2,4(1H,3H)-pyrimidinedione #///1-methyl-1,3-dihydropyrimidine-2,4-dione///AB0113765///DB-053936///KB-160013///FT-0608099///EN300-23560///W-6320///2,4(1H,3H)-Pyrimidinedione, 1-methyl- (9CI)///A833314///I03-1542",null,139170,"CHEBI:69445","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69445","A pyrimidone that is uracil with a methyl group substituent at position 1.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-METHYLURACIL","InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N",0,1,0,12009,"http://pubchem.ncbi.nlm.nih.gov/compound/12009","chebi","1-METHYLURACIL///615-77-0///1-Methyl-2,4(1H,3H)-pyrimidinedione///1-methylpyrimidine-2,4(1H,3H)-dione///1-methylpyrimidine-2,4-dione///Uracil, 1-methyl-///2,4(1H,3H)-Pyrimidinedione, 1-methyl-///XBCXJKGHPABGSD-UHFFFAOYSA-N///NSC44432///NSC 44432///27942-00-3///ST51038140///AC1L1YN3///AC1Q3YW3///SCHEMBL35355///Uracil, 1-methyl- (8CI)///293768_ALDRICH///SCHEMBL12677264///CHEBI:69445///CTK4G0503///HMS1741M02///ZINC409298///1-methyl-1h-pyrimidine-2,4-dione///2,3H)-Pyrimidinedione, 1-methyl-///GEO-01979///NSC-44432///ZINC00409298///2,4(1H,3H)-Pyrimidinedione,methyl-///AKOS001204335///MCULE-4954410074///VP50016///AK307490///AN-46578///HC210055///HE000443///HE177918///HE177919///SC-69827///ZB013928///1-Methyl-2,4(1H,3H)-pyrimidinedione #///1-methyl-1,3-dihydropyrimidine-2,4-dione///AB0113765///DB-053936///KB-160013///FT-0608099///EN300-23560///W-6320///2,4(1H,3H)-Pyrimidinedione, 1-methyl- (9CI)///A833314///I03-1542",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6949164,2537003.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.01861572265625, 8197.0458984375), (56.617137908935547, 1568.56298828125), (56.965641021728516, 1467.61181640625), (63.656925201416016, 1978.251953125), (65.039482116699219, 76328.453125), (86.007072448730469, 2746.711181640625), (88.710693359375, 1676.6700439453125), (89.002197265625, 1516.6490478515625), (91.054832458496094, 1655.9708251953125), (92.450942993164062, 1685.5565185546875), (93.034172058105469, 21533.896484375), (93.070274353027344, 2659.048828125), (95.0499267578125, 2068.940673828125), (96.515357971191406, 1770.8861083984375), (97.514785766601562, 3366.26953125), (98.036575317382812, 7464.41796875), (103.05467224121094, 3425.947265625), (104.54708099365234, 1672.02294921875), (105.03382873535156, 2874.946533203125), (107.08580017089844, 2453.259765625), (111.04442596435547, 7588.1669921875), (121.02876281738281, 124546.71875), (121.03961181640625, 16867.443359375), (121.06389617919922, 2008.398681640625), (122.03179168701172, 4006.6845703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QAVYOWFNXMHVEL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000340034534851,"QAVYOWFNXMHVEL-UHFFFAOYSA-N",242,{"$nulls":3},"C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methylpyridazine-3,6-diol","InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N",0,1,0,79826,"http://pubchem.ncbi.nlm.nih.gov/compound/79826","MetAtlas","4-Methylpyridazine-3,6-diol///3,6-Dihydroxy-4-methylpyridazine///5754-18-7///4-Methyl-3,6-pyridazinediol///1,2-Dihydro-4-methyl-3,6-pyridazinedione///4-methyl-1,2-dihydropyridazine-3,6-dione///QAVYOWFNXMHVEL-UHFFFAOYSA-N///STK359432///4-Methyl-1,2-dihydro-pyridazine-3,6-dione///3,6-Pyridazinedione, 1,2-dihydro-4-methyl-///AC-907/30003041///3, 1,2-dihydro-4-methyl-///2-Butenedioic acid, cyclic hydrazide, (Z)-///NSC58527///ACMC-1AQJA///4-Methylmaleic hydrazide///AC1Q6CEH///Methylmaleic Acid Hydrazide///KSC495K0D///SCHEMBL344367///668141_ALDRICH///AC1L2Y86///SCHEMBL10722226///4-Methyl-3,6-pyridazinediol #///CTK3J5501///CTK8E1622///EBD27509///NSC48830///ZINC8616895///EINECS 227-276-7///ANW-45101///AR-1G3815///GEO-01105///NSC-48830///NSC-58527///RW2867///SBB079260///AKOS003397543///AKOS005258366///Pyridazine, 3,6-dihydroxy-4-methyl-///CD-1614///MCULE-6634066970///NE10852///PB15638///QC-2523///4-METHYL-3,6-DIHYDROXYPYRIDAZINE///AJ-57772///AK-59829///HE019858///HE130649///KB-28925///KB-98257///SY020308///AB0009648///AB1011571///AI3-62484///DB-028315///KB-242847///ST2405901///TC-072599///TL8007090///4CH-018250///FT-0688098///M2182///C-8000///W-200440///I14-10641///2-Butenedioic acid, 2-methyl-, cyclic hydrazide, (Z)-",null,242,{"$nulls":3},"C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methylpyridazine-3,6-diol","InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N",0,1,0,79826,"http://pubchem.ncbi.nlm.nih.gov/compound/79826","MetAtlas","4-Methylpyridazine-3,6-diol///3,6-Dihydroxy-4-methylpyridazine///5754-18-7///4-Methyl-3,6-pyridazinediol///1,2-Dihydro-4-methyl-3,6-pyridazinedione///4-methyl-1,2-dihydropyridazine-3,6-dione///QAVYOWFNXMHVEL-UHFFFAOYSA-N///STK359432///4-Methyl-1,2-dihydro-pyridazine-3,6-dione///3,6-Pyridazinedione, 1,2-dihydro-4-methyl-///AC-907/30003041///3, 1,2-dihydro-4-methyl-///2-Butenedioic acid, cyclic hydrazide, (Z)-///NSC58527///ACMC-1AQJA///4-Methylmaleic hydrazide///AC1Q6CEH///Methylmaleic Acid Hydrazide///KSC495K0D///SCHEMBL344367///668141_ALDRICH///AC1L2Y86///SCHEMBL10722226///4-Methyl-3,6-pyridazinediol #///CTK3J5501///CTK8E1622///EBD27509///NSC48830///ZINC8616895///EINECS 227-276-7///ANW-45101///AR-1G3815///GEO-01105///NSC-48830///NSC-58527///RW2867///SBB079260///AKOS003397543///AKOS005258366///Pyridazine, 3,6-dihydroxy-4-methyl-///CD-1614///MCULE-6634066970///NE10852///PB15638///QC-2523///4-METHYL-3,6-DIHYDROXYPYRIDAZINE///AJ-57772///AK-59829///HE019858///HE130649///KB-28925///KB-98257///SY020308///AB0009648///AB1011571///AI3-62484///DB-028315///KB-242847///ST2405901///TC-072599///TL8007090///4CH-018250///FT-0688098///M2182///C-8000///W-200440///I14-10641///2-Butenedioic acid, 2-methyl-, cyclic hydrazide, (Z)-",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6949164,2537003.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.01861572265625, 8197.0458984375), (56.617137908935547, 1568.56298828125), (56.965641021728516, 1467.61181640625), (63.656925201416016, 1978.251953125), (65.039482116699219, 76328.453125), (86.007072448730469, 2746.711181640625), (88.710693359375, 1676.6700439453125), (89.002197265625, 1516.6490478515625), (91.054832458496094, 1655.9708251953125), (92.450942993164062, 1685.5565185546875), (93.034172058105469, 21533.896484375), (93.070274353027344, 2659.048828125), (95.0499267578125, 2068.940673828125), (96.515357971191406, 1770.8861083984375), (97.514785766601562, 3366.26953125), (98.036575317382812, 7464.41796875), (103.05467224121094, 3425.947265625), (104.54708099365234, 1672.02294921875), (105.03382873535156, 2874.946533203125), (107.08580017089844, 2453.259765625), (111.04442596435547, 7588.1669921875), (121.02876281738281, 124546.71875), (121.03961181640625, 16867.443359375), (121.06389617919922, 2008.398681640625), (122.03179168701172, 4006.6845703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WUJUYHMGDPTLMG-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.74246905587e-05,"d":"4.74E-05"},"WUJUYHMGDPTLMG-UHFFFAOYSA-N",137374,"CHEBI:70806","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70806","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-2-yl group.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9)","WUJUYHMGDPTLMG-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"2-(1H-Imidazol-2-yl)acetic acid","InChI=1S/C5H6N2O2/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9)","WUJUYHMGDPTLMG-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9)","WUJUYHMGDPTLMG-UHFFFAOYSA-N",0,1,0,17935379,"http://pubchem.ncbi.nlm.nih.gov/compound/17935379","chebi","2-(1H-Imidazol-2-yl)acetic acid///189502-92-9///1H-Imidazole-2-acetic acid///1H-imidazol-2-ylacetic acid///UNII-Y47072X58S///CHEBI:70806///CHEMBL1773936///2-Imidazoleacetic acid///Imidazole-2-acetic acid///imidazol-2-ylacetic acid///SCHEMBL360337///CHEMBL1789635///CTK1C1325///6377AD///9876AA///ANW-61911///BDBM50026407///STL454233///ZINC66348452///AKOS004117857///ACN-000320///Y47072X58S///AK-78075///BC237657///HE274658///QC-11612///SC-22264///DB-065694///KB-218930///TC-150656///4CH-004464///ST24039074///I14-13799",null,137374,"CHEBI:70806","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70806","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-2-yl group.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9)","WUJUYHMGDPTLMG-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"2-(1H-Imidazol-2-yl)acetic acid","InChI=1S/C5H6N2O2/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9)","WUJUYHMGDPTLMG-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9)","WUJUYHMGDPTLMG-UHFFFAOYSA-N",0,1,0,17935379,"http://pubchem.ncbi.nlm.nih.gov/compound/17935379","chebi","2-(1H-Imidazol-2-yl)acetic acid///189502-92-9///1H-Imidazole-2-acetic acid///1H-imidazol-2-ylacetic acid///UNII-Y47072X58S///CHEBI:70806///CHEMBL1773936///2-Imidazoleacetic acid///Imidazole-2-acetic acid///imidazol-2-ylacetic acid///SCHEMBL360337///CHEMBL1789635///CTK1C1325///6377AD///9876AA///ANW-61911///BDBM50026407///STL454233///ZINC66348452///AKOS004117857///ACN-000320///Y47072X58S///AK-78075///BC237657///HE274658///QC-11612///SC-22264///DB-065694///KB-218930///TC-150656///4CH-004464///ST24039074///I14-13799",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6949164,2537003.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.01861572265625, 8197.0458984375), (56.617137908935547, 1568.56298828125), (56.965641021728516, 1467.61181640625), (63.656925201416016, 1978.251953125), (65.039482116699219, 76328.453125), (86.007072448730469, 2746.711181640625), (88.710693359375, 1676.6700439453125), (89.002197265625, 1516.6490478515625), (91.054832458496094, 1655.9708251953125), (92.450942993164062, 1685.5565185546875), (93.034172058105469, 21533.896484375), (93.070274353027344, 2659.048828125), (95.0499267578125, 2068.940673828125), (96.515357971191406, 1770.8861083984375), (97.514785766601562, 3366.26953125), (98.036575317382812, 7464.41796875), (103.05467224121094, 3425.947265625), (104.54708099365234, 1672.02294921875), (105.03382873535156, 2874.946533203125), (107.08580017089844, 2453.259765625), (111.04442596435547, 7588.1669921875), (121.02876281738281, 124546.71875), (121.03961181640625, 16867.443359375), (121.06389617919922, 2008.398681640625), (122.03179168701172, 4006.6845703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VPLZGVOSFFCKFC-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000240956497002,"VPLZGVOSFFCKFC-UHFFFAOYSA-N",129732,"CHEBI:74732","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74732","A pyrimidone that is uracil with a methyl group at position 3.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"3-Methyluracil","InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N",0,1,0,79066,"http://pubchem.ncbi.nlm.nih.gov/compound/79066","chebi///wikidata","3-Methyluracil///3-methylpyrimidine-2,4(1H,3H)-dione///608-34-4///Uracil, methyl-///3-methyl-1H-pyrimidine-2,4-dione///3-MeU///Methyl-2,4(1H,3H)-pyrimidinedione///2,4(1H,3H)-Pyrimidinedione, methyl-///3-methyl-2,4(1H,3H)-pyrimidinedione///2,4(1H,3H)-Pyrimidinedione, 3-methyl-///2(1H)-Pyrimidinone, 6-hydroxy-1-methyl-///AC-907/25014072///3-methyl-1,3-dihydropyrimidine-2,4-dione///3-methyl uracil///[3H]-Methyluracil///AC1L2WKY///AC1Q6CT9///SCHEMBL40761///M6631_SIGMA///SCHEMBL13242249///CHEBI:74732///CTK1I0040///CTK5B2314///2,4-Dihydroxy-3-methylpyrimidine///VPLZGVOSFFCKFC-UHFFFAOYSA-N///NSC45626///ZINC8765763///2,3H)-Pyrimidinedione, 3-methyl-///AR-1F4581///MFCD00038014///NSC 45626///NSC-45626///SBB004255///ZINC08765763///AKOS002304012///AKOS003348643///MCULE-5392412214///2,4(1H,3H)-Pyrimidinedione,3-methyl-///AJ-59255///AK154827///HE029055///HE196640///HE211126///KB-32654///LS-158699///FT-0692244///ST45025089///2,4(1H,3H)-Pyrimidinedione, 3-methyl- (9CI)///W-203272///InChI=1/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9",null,129732,"CHEBI:74732","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74732","A pyrimidone that is uracil with a methyl group at position 3.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"3-Methyluracil","InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N",0,1,0,79066,"http://pubchem.ncbi.nlm.nih.gov/compound/79066","chebi///wikidata","3-Methyluracil///3-methylpyrimidine-2,4(1H,3H)-dione///608-34-4///Uracil, methyl-///3-methyl-1H-pyrimidine-2,4-dione///3-MeU///Methyl-2,4(1H,3H)-pyrimidinedione///2,4(1H,3H)-Pyrimidinedione, methyl-///3-methyl-2,4(1H,3H)-pyrimidinedione///2,4(1H,3H)-Pyrimidinedione, 3-methyl-///2(1H)-Pyrimidinone, 6-hydroxy-1-methyl-///AC-907/25014072///3-methyl-1,3-dihydropyrimidine-2,4-dione///3-methyl uracil///[3H]-Methyluracil///AC1L2WKY///AC1Q6CT9///SCHEMBL40761///M6631_SIGMA///SCHEMBL13242249///CHEBI:74732///CTK1I0040///CTK5B2314///2,4-Dihydroxy-3-methylpyrimidine///VPLZGVOSFFCKFC-UHFFFAOYSA-N///NSC45626///ZINC8765763///2,3H)-Pyrimidinedione, 3-methyl-///AR-1F4581///MFCD00038014///NSC 45626///NSC-45626///SBB004255///ZINC08765763///AKOS002304012///AKOS003348643///MCULE-5392412214///2,4(1H,3H)-Pyrimidinedione,3-methyl-///AJ-59255///AK154827///HE029055///HE196640///HE211126///KB-32654///LS-158699///FT-0692244///ST45025089///2,4(1H,3H)-Pyrimidinedione, 3-methyl- (9CI)///W-203272///InChI=1/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6949164,2537003.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.01861572265625, 8197.0458984375), (56.617137908935547, 1568.56298828125), (56.965641021728516, 1467.61181640625), (63.656925201416016, 1978.251953125), (65.039482116699219, 76328.453125), (86.007072448730469, 2746.711181640625), (88.710693359375, 1676.6700439453125), (89.002197265625, 1516.6490478515625), (91.054832458496094, 1655.9708251953125), (92.450942993164062, 1685.5565185546875), (93.034172058105469, 21533.896484375), (93.070274353027344, 2659.048828125), (95.0499267578125, 2068.940673828125), (96.515357971191406, 1770.8861083984375), (97.514785766601562, 3366.26953125), (98.036575317382812, 7464.41796875), (103.05467224121094, 3425.947265625), (104.54708099365234, 1672.02294921875), (105.03382873535156, 2874.946533203125), (107.08580017089844, 2453.259765625), (111.04442596435547, 7588.1669921875), (121.02876281738281, 124546.71875), (121.03961181640625, 16867.443359375), (121.06389617919922, 2008.398681640625), (122.03179168701172, 4006.6845703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WSMQKESQZFQMFW-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",4.26281012599E-4,"WSMQKESQZFQMFW-UHFFFAOYSA-N",136805,"CHEBI:74739","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74739","A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 5 and 3 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"5-Methyl-1H-pyrazole-3-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N",0,1,0,9822,"http://pubchem.ncbi.nlm.nih.gov/compound/9822","chebi","5-Methyl-1H-pyrazole-3-carboxylic acid///402-61-9///3-methyl-1H-pyrazole-5-carboxylic acid///696-22-0///5-METHYLPYRAZOLE-3-CARBOXYLIC ACID///3-Methylpyrazole-5-carboxylic acid///5-Methyl-2H-pyrazole-3-carboxylic acid///5-methylpyrazole-3-carboxylicacid///Pyrazole-3-carboxylic acid, 5-methyl-///1H-Pyrazole-3-carboxylicacid, 5-methyl-///CHEMBL391574///CHEBI:74739///WSMQKESQZFQMFW-UHFFFAOYSA-N///5-Methyl-2H-pyrazole-3-carboxylicacid///BRN 0002906///3-METHYL-1H-PYRAZOLE-5-CARBOXYLICACID///U 19425///F2120-0002///644927_ALDRICH///InChI=1/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9///PubChem7842///AC1L1TWG///AC1Q5UGY///5-methyl-3-carboxyl-pyrazole///KSC236G1N///SCHEMBL220072///AC1Q2H92///ARONIS001555///UNII-U71778T48T///CTK1D6316///CTK8D4155///3-Carboxy-5-methyl-1H-pyrazole///NSC1408///BB_SC-1241///3-Methyl-5-Pyrazolecarboxylic Acid///ACN-P001119///ACT03800///ALBB-006653///NSC-1408///ZINC3982495///ANW-50811///AR-1G0261///BBL008120///BDBM50211362///CL3431///HTS000463///MFCD00090754///MFCD00462235///SBB019482///STK012600",null,136805,"CHEBI:74739","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74739","A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 5 and 3 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"5-Methyl-1H-pyrazole-3-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N",0,1,0,9822,"http://pubchem.ncbi.nlm.nih.gov/compound/9822","chebi","5-Methyl-1H-pyrazole-3-carboxylic acid///402-61-9///3-methyl-1H-pyrazole-5-carboxylic acid///696-22-0///5-METHYLPYRAZOLE-3-CARBOXYLIC ACID///3-Methylpyrazole-5-carboxylic acid///5-Methyl-2H-pyrazole-3-carboxylic acid///5-methylpyrazole-3-carboxylicacid///Pyrazole-3-carboxylic acid, 5-methyl-///1H-Pyrazole-3-carboxylicacid, 5-methyl-///CHEMBL391574///CHEBI:74739///WSMQKESQZFQMFW-UHFFFAOYSA-N///5-Methyl-2H-pyrazole-3-carboxylicacid///BRN 0002906///3-METHYL-1H-PYRAZOLE-5-CARBOXYLICACID///U 19425///F2120-0002///644927_ALDRICH///InChI=1/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9///PubChem7842///AC1L1TWG///AC1Q5UGY///5-methyl-3-carboxyl-pyrazole///KSC236G1N///SCHEMBL220072///AC1Q2H92///ARONIS001555///UNII-U71778T48T///CTK1D6316///CTK8D4155///3-Carboxy-5-methyl-1H-pyrazole///NSC1408///BB_SC-1241///3-Methyl-5-Pyrazolecarboxylic Acid///ACN-P001119///ACT03800///ALBB-006653///NSC-1408///ZINC3982495///ANW-50811///AR-1G0261///BBL008120///BDBM50211362///CL3431///HTS000463///MFCD00090754///MFCD00462235///SBB019482///STK012600",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6949164,2537003.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.01861572265625, 8197.0458984375), (56.617137908935547, 1568.56298828125), (56.965641021728516, 1467.61181640625), (63.656925201416016, 1978.251953125), (65.039482116699219, 76328.453125), (86.007072448730469, 2746.711181640625), (88.710693359375, 1676.6700439453125), (89.002197265625, 1516.6490478515625), (91.054832458496094, 1655.9708251953125), (92.450942993164062, 1685.5565185546875), (93.034172058105469, 21533.896484375), (93.070274353027344, 2659.048828125), (95.0499267578125, 2068.940673828125), (96.515357971191406, 1770.8861083984375), (97.514785766601562, 3366.26953125), (98.036575317382812, 7464.41796875), (103.05467224121094, 3425.947265625), (104.54708099365234, 1672.02294921875), (105.03382873535156, 2874.946533203125), (107.08580017089844, 2453.259765625), (111.04442596435547, 7588.1669921875), (121.02876281738281, 124546.71875), (121.03961181640625, 16867.443359375), (121.06389617919922, 2008.398681640625), (122.03179168701172, 4006.6845703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YBFIKNNFQIBIQZ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.12575185203e-05,"d":"5.13E-05"},"YBFIKNNFQIBIQZ-UHFFFAOYSA-N",145739,"CHEBI:74738","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74738","A member of the class of pyrazoles that is  N-methylpyrazole substituted by a carboxy group at position 3.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-Methyl-1H-pyrazole-3-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N",0,1,0,573176,"http://pubchem.ncbi.nlm.nih.gov/compound/573176","chebi","1-Methyl-1H-pyrazole-3-carboxylic acid///25016-20-0///1-methylpyrazole-3-carboxylic acid///1H-Pyrazole-3-carboxylic acid, 1-methyl-///3-Carboxy-1-methyl-1H-pyrazole///YBFIKNNFQIBIQZ-UHFFFAOYSA-N///n-methylpyrazole-3-carboxylic acid///BAS 10157042///ZERO/005517///zlchem 1152///AC1LCAYY///ACMC-209ggi///AC1Q3YVX///AC1Q5UGS///SCHEMBL263713///CHEBI:74738///CTK1A1356///ZLD0621///BB_SC-6189///ACN-P000886///ACT07621///ALBB-004719///ZINC1088696///ANW-25600///AR-1K7799///BBL013088///MFCD00464254///SBB000008///STK315907///AKOS000304127///CM-1601///CS18190///MCULE-3162926527///PB29090///PS-4011///Pyrazole-3-carboxylic acid, 1-methyl-///RP00803///TRA0078542///1H-Pyrazole-3-carboxylicacid, 1-methyl-///AJ-25015///AK-79303///HE025343///HE178285///KB-12790///SC-48405///ST044226///SY005921///1-Methyl-1h-4-pyrazole-3-carboxylic acid///1-Methyl-1H-pyrazole-3-carboxylic acid #///AB0003905",null,145739,"CHEBI:74738","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74738","A member of the class of pyrazoles that is  N-methylpyrazole substituted by a carboxy group at position 3.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-Methyl-1H-pyrazole-3-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N",0,1,0,573176,"http://pubchem.ncbi.nlm.nih.gov/compound/573176","chebi","1-Methyl-1H-pyrazole-3-carboxylic acid///25016-20-0///1-methylpyrazole-3-carboxylic acid///1H-Pyrazole-3-carboxylic acid, 1-methyl-///3-Carboxy-1-methyl-1H-pyrazole///YBFIKNNFQIBIQZ-UHFFFAOYSA-N///n-methylpyrazole-3-carboxylic acid///BAS 10157042///ZERO/005517///zlchem 1152///AC1LCAYY///ACMC-209ggi///AC1Q3YVX///AC1Q5UGS///SCHEMBL263713///CHEBI:74738///CTK1A1356///ZLD0621///BB_SC-6189///ACN-P000886///ACT07621///ALBB-004719///ZINC1088696///ANW-25600///AR-1K7799///BBL013088///MFCD00464254///SBB000008///STK315907///AKOS000304127///CM-1601///CS18190///MCULE-3162926527///PB29090///PS-4011///Pyrazole-3-carboxylic acid, 1-methyl-///RP00803///TRA0078542///1H-Pyrazole-3-carboxylicacid, 1-methyl-///AJ-25015///AK-79303///HE025343///HE178285///KB-12790///SC-48405///ST044226///SY005921///1-Methyl-1h-4-pyrazole-3-carboxylic acid///1-Methyl-1H-pyrazole-3-carboxylic acid #///AB0003905",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6949164,2537003.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.01861572265625, 8197.0458984375), (56.617137908935547, 1568.56298828125), (56.965641021728516, 1467.61181640625), (63.656925201416016, 1978.251953125), (65.039482116699219, 76328.453125), (86.007072448730469, 2746.711181640625), (88.710693359375, 1676.6700439453125), (89.002197265625, 1516.6490478515625), (91.054832458496094, 1655.9708251953125), (92.450942993164062, 1685.5565185546875), (93.034172058105469, 21533.896484375), (93.070274353027344, 2659.048828125), (95.0499267578125, 2068.940673828125), (96.515357971191406, 1770.8861083984375), (97.514785766601562, 3366.26953125), (98.036575317382812, 7464.41796875), (103.05467224121094, 3425.947265625), (104.54708099365234, 1672.02294921875), (105.03382873535156, 2874.946533203125), (107.08580017089844, 2453.259765625), (111.04442596435547, 7588.1669921875), (121.02876281738281, 124546.71875), (121.03961181640625, 16867.443359375), (121.06389617919922, 2008.398681640625), (122.03179168701172, 4006.6845703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RMEAVYUMFHJQAD-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.74246905587e-05,"d":"4.74E-05"},"RMEAVYUMFHJQAD-UHFFFAOYSA-N",107848,"CHEBI:43615","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:43615","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by a 2H-imidazol-4-yl group.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)","RMEAVYUMFHJQAD-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"2h-Imidazol-4-Ylacetic Acid","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)","RMEAVYUMFHJQAD-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)","RMEAVYUMFHJQAD-UHFFFAOYSA-N",0,1,0,49867164,"http://pubchem.ncbi.nlm.nih.gov/compound/49867164","chebi","2h-Imidazol-4-Ylacetic Acid///2-(2H-imidazol-4-yl)ethanoic acid///CHEBI:43615",null,107848,"CHEBI:43615","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:43615","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by a 2H-imidazol-4-yl group.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)","RMEAVYUMFHJQAD-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"2h-Imidazol-4-Ylacetic Acid","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)","RMEAVYUMFHJQAD-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)","RMEAVYUMFHJQAD-UHFFFAOYSA-N",0,1,0,49867164,"http://pubchem.ncbi.nlm.nih.gov/compound/49867164","chebi","2h-Imidazol-4-Ylacetic Acid///2-(2H-imidazol-4-yl)ethanoic acid///CHEBI:43615",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.4600464,1366634.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(58.287757873535156, 1853.7930908203125), (64.927947998046875, 2743.275390625), (65.039337158203125, 9416.177734375), (67.805130004882812, 1516.4825439453125), (80.584281921386719, 1377.3885498046875), (84.565513610839844, 1591.9959716796875), (93.034034729003906, 7082.60498046875), (93.07049560546875, 2011.9560546875), (99.538642883300781, 1780.8475341796875), (107.08631896972656, 3594.0302734375), (121.02881622314453, 47304.12890625), (121.06558227539062, 1702.4200439453125), (123.96453857421875, 3918.054931640625), (124.96782684326172, 4130.77001953125), (148.11297607421875, 1769.8299560546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_LGRFSURHDFAFJT-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0138066837778,"LGRFSURHDFAFJT-UHFFFAOYSA-N",67476,"CHEBI:36605","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36605","The cyclic dicarboxylic anhydride that is the anhydride of phthalic acid.","C8H4O3",{"$nulls":3},"InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",{"$nulls":6},148.016043988,"PHTHALIC ANHYDRIDE","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",0,1,0,6811,"http://pubchem.ncbi.nlm.nih.gov/compound/6811","chebi///wikidata","PHTHALIC ANHYDRIDE///Isobenzofuran-1,3-dione///1,3-Isobenzofurandione///85-44-9///1,3-Dioxophthalan///1,3-Phthalandione///2-Benzofuran-1,3-dione///Phthalsaeureanhydrid///Phthalic acid anhydride///o-Phthalic acid anhydride///Phthalandione///Retarder esen///Retarder AK///Retarder PD///Vulkalent B/C///ESEN///1,2-Benzenedicarboxylic acid anhydride///Anidride ftalica///Ftaalzuuranhydride///Ftalowy bezwodnik///Anhydride phtalique///1,2-Benzenedicarboxylic anhydride///Ftalanhydrid///phtalic anhydride///Vulkalent B///NCI-C03601///Wiltrol P///RCRA waste number U190///TGL 6525///Ftalanhydrid [Czech]///CHEBI:36605///Anhydrid kyseliny ftalove///NSC 10431///Ftaalzuuranhydride [Dutch]///RCRA waste no. U190///UNII-UVL263I5BJ///1,3-dihydro-2-benzofuran-1,3-dione///Anidride ftalica [Italian]///Ftalowy bezwodnik [Polish]///Phthalic anhydride (molten)///Anhydride phtalique [French]///Isobenzofuran, 1,3-dihydro-1,3-dioxo-///Phthalsaeureanhydrid [German]///CCRIS 519///1,3-Isobenzofurandione,oxidized///HSDB 4012///Anhydrid kyseliny ftalove [Czech]///LGRFSURHDFAFJT-UHFFFAOYSA-N///EINECS 201-607-5///UN2214",null,67476,"CHEBI:36605","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36605","The cyclic dicarboxylic anhydride that is the anhydride of phthalic acid.","C8H4O3",{"$nulls":3},"InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",{"$nulls":6},148.016043988,"PHTHALIC ANHYDRIDE","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",0,1,0,6811,"http://pubchem.ncbi.nlm.nih.gov/compound/6811","chebi///wikidata","PHTHALIC ANHYDRIDE///Isobenzofuran-1,3-dione///1,3-Isobenzofurandione///85-44-9///1,3-Dioxophthalan///1,3-Phthalandione///2-Benzofuran-1,3-dione///Phthalsaeureanhydrid///Phthalic acid anhydride///o-Phthalic acid anhydride///Phthalandione///Retarder esen///Retarder AK///Retarder PD///Vulkalent B/C///ESEN///1,2-Benzenedicarboxylic acid anhydride///Anidride ftalica///Ftaalzuuranhydride///Ftalowy bezwodnik///Anhydride phtalique///1,2-Benzenedicarboxylic anhydride///Ftalanhydrid///phtalic anhydride///Vulkalent B///NCI-C03601///Wiltrol P///RCRA waste number U190///TGL 6525///Ftalanhydrid [Czech]///CHEBI:36605///Anhydrid kyseliny ftalove///NSC 10431///Ftaalzuuranhydride [Dutch]///RCRA waste no. U190///UNII-UVL263I5BJ///1,3-dihydro-2-benzofuran-1,3-dione///Anidride ftalica [Italian]///Ftalowy bezwodnik [Polish]///Phthalic anhydride (molten)///Anhydride phtalique [French]///Isobenzofuran, 1,3-dihydro-1,3-dioxo-///Phthalsaeureanhydrid [German]///CCRIS 519///1,3-Isobenzofurandione,oxidized///HSDB 4012///Anhydrid kyseliny ftalove [Czech]///LGRFSURHDFAFJT-UHFFFAOYSA-N///EINECS 201-607-5///UN2214",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.4600464,1366634.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(58.287757873535156, 1853.7930908203125), (64.927947998046875, 2743.275390625), (65.039337158203125, 9416.177734375), (67.805130004882812, 1516.4825439453125), (80.584281921386719, 1377.3885498046875), (84.565513610839844, 1591.9959716796875), (93.034034729003906, 7082.60498046875), (93.07049560546875, 2011.9560546875), (99.538642883300781, 1780.8475341796875), (107.08631896972656, 3594.0302734375), (121.02881622314453, 47304.12890625), (121.06558227539062, 1702.4200439453125), (123.96453857421875, 3918.054931640625), (124.96782684326172, 4130.77001953125), (148.11297607421875, 1769.8299560546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RFTMILUWMDIPHH-NSCUHMNNSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.91951707937e-05,"d":"9.92E-05"},"RFTMILUWMDIPHH-NSCUHMNNSA-N",106315,{"$nulls":3},"C6H6O3","HMDB32651","http://www.hmdb.ca/metabolites/HMDB32651",null,"InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",{"$nulls":6},126.031694052,"3-Hexenal,2,5-dioxo-","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3","RFTMILUWMDIPHH-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",0,1,0,13433797,"http://pubchem.ncbi.nlm.nih.gov/compound/13433797","hmdb","3-Hexenal,2,5-dioxo-///2,5-Dioxo-3-hexenal///ZINC15121707///AKOS022633191",null,106315,{"$nulls":3},"C6H6O3","HMDB32651","http://www.hmdb.ca/metabolites/HMDB32651",null,"InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",{"$nulls":6},126.031694052,"3-Hexenal,2,5-dioxo-","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3","RFTMILUWMDIPHH-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",0,1,0,13433797,"http://pubchem.ncbi.nlm.nih.gov/compound/13433797","hmdb","3-Hexenal,2,5-dioxo-///2,5-Dioxo-3-hexenal///ZINC15121707///AKOS022633191",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.4600464,1366634.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(58.287757873535156, 1853.7930908203125), (64.927947998046875, 2743.275390625), (65.039337158203125, 9416.177734375), (67.805130004882812, 1516.4825439453125), (80.584281921386719, 1377.3885498046875), (84.565513610839844, 1591.9959716796875), (93.034034729003906, 7082.60498046875), (93.07049560546875, 2011.9560546875), (99.538642883300781, 1780.8475341796875), (107.08631896972656, 3594.0302734375), (121.02881622314453, 47304.12890625), (121.06558227539062, 1702.4200439453125), (123.96453857421875, 3918.054931640625), (124.96782684326172, 4130.77001953125), (148.11297607421875, 1769.8299560546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RQZSMDBBVOOYQY-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000956522593949,"RQZSMDBBVOOYQY-UHFFFAOYSA-N",165361,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-2-4-3-5(7)9-6(4)8/h2-3,5,7H,1H2","RQZSMDBBVOOYQY-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c1-2-4-3-5(7)9-6(4)8/h2-3,5,7H,1H2","RQZSMDBBVOOYQY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-2-4-3-5(7)9-6(4)8/h2-3,5,7H,1H2","RQZSMDBBVOOYQY-UHFFFAOYSA-N",0,0,0,{"$nulls":5},165361,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-2-4-3-5(7)9-6(4)8/h2-3,5,7H,1H2","RQZSMDBBVOOYQY-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c1-2-4-3-5(7)9-6(4)8/h2-3,5,7H,1H2","RQZSMDBBVOOYQY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-2-4-3-5(7)9-6(4)8/h2-3,5,7H,1H2","RQZSMDBBVOOYQY-UHFFFAOYSA-N",0,0,0,{"$nulls":5},349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
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[149,8.4600464,1366634.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(58.287757873535156, 1853.7930908203125), (64.927947998046875, 2743.275390625), (65.039337158203125, 9416.177734375), (67.805130004882812, 1516.4825439453125), (80.584281921386719, 1377.3885498046875), (84.565513610839844, 1591.9959716796875), (93.034034729003906, 7082.60498046875), (93.07049560546875, 2011.9560546875), (99.538642883300781, 1780.8475341796875), (107.08631896972656, 3594.0302734375), (121.02881622314453, 47304.12890625), (121.06558227539062, 1702.4200439453125), (123.96453857421875, 3918.054931640625), (124.96782684326172, 4130.77001953125), (148.11297607421875, 1769.8299560546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WQGWDDDVZFFDIG-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00214141996301,"WQGWDDDVZFFDIG-UHFFFAOYSA-N",136231,"CHEBI:16164","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16164","A  benzenetriol carrying hydroxy groups at positions 1, 2 and 3.","C6H6O3","HMDB13674","http://www.hmdb.ca/metabolites/HMDB13674",null,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",null,"C01108","http://www.genome.jp/dbget-bin/www_bget?C01108",null,null,"PYROGALLOL",126.031694052,"pyrogallol","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",0,1,0,1057,"http://pubchem.ncbi.nlm.nih.gov/compound/1057","chebi///wikidata///metacyc///hmdb","pyrogallol///benzene-1,2,3-triol///1,2,3-trihydroxybenzene///pyrogallic acid///87-66-1///1,2,3-benzenetriol///Fouramine Brown AP///fourrine PG///fourrine 85///Pyro///Piral///C.I. Oxidation Base 32///fouramine base ap///Benzenetriol///C.I. 76515///1,2,3-Trihydroxybenzen///Benzene, 1,2,3-trihydroxy-///2,3-Dihydroxyphenol///CI Oxidation Base 32///NSC 5035///UNII-01Y4A2QXY0///CCRIS 1940///CHEMBL307145///HSDB 794///CHEBI:16164///1,2,3-Trihydroxybenzen [Czech]///WQGWDDDVZFFDIG-UHFFFAOYSA-N///1,2,3-TRIHYDROXY-BENZENE///EINECS 201-762-9///BRN 0907431///NCGC00091507-01///CI 76515///AI3-00709///DSSTox_CID_5983///DSSTox_RID_77980///DSSTox_GSID_25983///35296-77-6///1,2,3-Trihydroxybenzen (CZECH)///2,2',2\"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]///CAS-87-66-1///GMN///PYG///Pyrogallol polymer///Pyrogallol [NF]///Pyrogallol solution///1,3-Benzenetriol///PYROP///Pyrogallol [NF X]///1,3-Trihydroxybenzen///1,3-Trihydroxybenzene",null,136231,"CHEBI:16164","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16164","A  benzenetriol carrying hydroxy groups at positions 1, 2 and 3.","C6H6O3","HMDB13674","http://www.hmdb.ca/metabolites/HMDB13674",null,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",null,"C01108","http://www.genome.jp/dbget-bin/www_bget?C01108",null,null,"PYROGALLOL",126.031694052,"pyrogallol","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",0,1,0,1057,"http://pubchem.ncbi.nlm.nih.gov/compound/1057","chebi///wikidata///metacyc///hmdb","pyrogallol///benzene-1,2,3-triol///1,2,3-trihydroxybenzene///pyrogallic acid///87-66-1///1,2,3-benzenetriol///Fouramine Brown AP///fourrine PG///fourrine 85///Pyro///Piral///C.I. Oxidation Base 32///fouramine base ap///Benzenetriol///C.I. 76515///1,2,3-Trihydroxybenzen///Benzene, 1,2,3-trihydroxy-///2,3-Dihydroxyphenol///CI Oxidation Base 32///NSC 5035///UNII-01Y4A2QXY0///CCRIS 1940///CHEMBL307145///HSDB 794///CHEBI:16164///1,2,3-Trihydroxybenzen [Czech]///WQGWDDDVZFFDIG-UHFFFAOYSA-N///1,2,3-TRIHYDROXY-BENZENE///EINECS 201-762-9///BRN 0907431///NCGC00091507-01///CI 76515///AI3-00709///DSSTox_CID_5983///DSSTox_RID_77980///DSSTox_GSID_25983///35296-77-6///1,2,3-Trihydroxybenzen (CZECH)///2,2',2\"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]///CAS-87-66-1///GMN///PYG///Pyrogallol polymer///Pyrogallol [NF]///Pyrogallol solution///1,3-Benzenetriol///PYROP///Pyrogallol [NF X]///1,3-Trihydroxybenzen///1,3-Trihydroxybenzene",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.4600464,1366634.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(58.287757873535156, 1853.7930908203125), (64.927947998046875, 2743.275390625), (65.039337158203125, 9416.177734375), (67.805130004882812, 1516.4825439453125), (80.584281921386719, 1377.3885498046875), (84.565513610839844, 1591.9959716796875), (93.034034729003906, 7082.60498046875), (93.07049560546875, 2011.9560546875), (99.538642883300781, 1780.8475341796875), (107.08631896972656, 3594.0302734375), (121.02881622314453, 47304.12890625), (121.06558227539062, 1702.4200439453125), (123.96453857421875, 3918.054931640625), (124.96782684326172, 4130.77001953125), (148.11297607421875, 1769.8299560546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GGNQRNBDZQJCCN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00214141996301,"GGNQRNBDZQJCCN-UHFFFAOYSA-N",34729,"CHEBI:16971","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16971","A benzenetriol carrying hydroxy groups at positions 1, 2 and 4.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",null,"C02814","http://www.genome.jp/dbget-bin/www_bget?C02814",null,null,"CPD-8130",126.031694052,"1,2,4-BENZENETRIOL","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",0,1,0,10787,"http://pubchem.ncbi.nlm.nih.gov/compound/10787","chebi///wikidata///metacyc","1,2,4-BENZENETRIOL///1,2,4-Trihydroxybenzene///Benzene-1,2,4-triol///Hydroxyhydroquinone///533-73-3///Hydroxyquinol///Oxyhydroquinone///2,5-Dihydroxyphenol///4-Hydroxycatechol///1,3,4-Benzenetriol///Hydroquinone, hydroxy-///1,3,4-Trihydroxybenzene///Oxyhydrochinon///Oxyhydrochinon [German]///NSC 2818///CCRIS 2987///CHEBI:16971///GGNQRNBDZQJCCN-UHFFFAOYSA-N///EINECS 208-575-1///BRN 2042863///AI3-19361///1,4-Benzenetriol///Benzene-1,4-triol///1,4-Trihydroxybenzene///monohydroxy hydroquinone///AC1L1VXZ///WLN: QR BQ DQ///bmse000831///1,2,4-trihydroxy benzene///AC1Q78MW///ACMC-1B10C///SCHEMBL33527///2-Hydroxy-1,4-hydroquinone///2-Hydroxy-p-benzohydroquinone///KSC270C4D///UNII-173O8B04RD///173401_ALDRICH///CHEMBL3092389///CTK1H0141///NSC2818///173O8B04RD///ZINC388437///NSC-2818///ANW-31724///c0264///CT-052///ZINC00388437///AKOS015889832///AS00200///TRA0047808///AC-12373///AK164434///AN-45655///CJ-03250///KB-09993///LS-32260///OR000528///P155///SC-17701///SY004215///ZB011514///AB1008679///DB-018727///TR-018878///FT-0606254///ST51051808///8-AMINO-1-NAPHTHOL-3,6-SULPHONIC ACID///C02814///K-9683///4-06-00-07338 (Beilstein Handbook Reference)///Q-200056///2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-5-HYDROXY///InChI=1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9///HQN",null,34729,"CHEBI:16971","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16971","A benzenetriol carrying hydroxy groups at positions 1, 2 and 4.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",null,"C02814","http://www.genome.jp/dbget-bin/www_bget?C02814",null,null,"CPD-8130",126.031694052,"1,2,4-BENZENETRIOL","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",0,1,0,10787,"http://pubchem.ncbi.nlm.nih.gov/compound/10787","chebi///wikidata///metacyc","1,2,4-BENZENETRIOL///1,2,4-Trihydroxybenzene///Benzene-1,2,4-triol///Hydroxyhydroquinone///533-73-3///Hydroxyquinol///Oxyhydroquinone///2,5-Dihydroxyphenol///4-Hydroxycatechol///1,3,4-Benzenetriol///Hydroquinone, hydroxy-///1,3,4-Trihydroxybenzene///Oxyhydrochinon///Oxyhydrochinon [German]///NSC 2818///CCRIS 2987///CHEBI:16971///GGNQRNBDZQJCCN-UHFFFAOYSA-N///EINECS 208-575-1///BRN 2042863///AI3-19361///1,4-Benzenetriol///Benzene-1,4-triol///1,4-Trihydroxybenzene///monohydroxy hydroquinone///AC1L1VXZ///WLN: QR BQ DQ///bmse000831///1,2,4-trihydroxy benzene///AC1Q78MW///ACMC-1B10C///SCHEMBL33527///2-Hydroxy-1,4-hydroquinone///2-Hydroxy-p-benzohydroquinone///KSC270C4D///UNII-173O8B04RD///173401_ALDRICH///CHEMBL3092389///CTK1H0141///NSC2818///173O8B04RD///ZINC388437///NSC-2818///ANW-31724///c0264///CT-052///ZINC00388437///AKOS015889832///AS00200///TRA0047808///AC-12373///AK164434///AN-45655///CJ-03250///KB-09993///LS-32260///OR000528///P155///SC-17701///SY004215///ZB011514///AB1008679///DB-018727///TR-018878///FT-0606254///ST51051808///8-AMINO-1-NAPHTHOL-3,6-SULPHONIC ACID///C02814///K-9683///4-06-00-07338 (Beilstein Handbook Reference)///Q-200056///2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-5-HYDROXY///InChI=1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9///HQN",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.4600464,1366634.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(58.287757873535156, 1853.7930908203125), (64.927947998046875, 2743.275390625), (65.039337158203125, 9416.177734375), (67.805130004882812, 1516.4825439453125), (80.584281921386719, 1377.3885498046875), (84.565513610839844, 1591.9959716796875), (93.034034729003906, 7082.60498046875), (93.07049560546875, 2011.9560546875), (99.538642883300781, 1780.8475341796875), (107.08631896972656, 3594.0302734375), (121.02881622314453, 47304.12890625), (121.06558227539062, 1702.4200439453125), (123.96453857421875, 3918.054931640625), (124.96782684326172, 4130.77001953125), (148.11297607421875, 1769.8299560546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NPMQEIOINVDLMV-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000776167567155,"NPMQEIOINVDLMV-UHFFFAOYSA-N",82727,"CHEBI:76245","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76245","A member of the class of furans that is 5-methyl-2-methylenefuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",{"$nulls":5},"CPD-10205",126.031694052,"4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",0,1,0,17755065,"http://pubchem.ncbi.nlm.nih.gov/compound/17755065","chebi///metacyc","4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one///4-hydroxy-5-methyl-2-methylene-3(2H)-furanone///SCHEMBL15154876///CHEBI:76245///4-hydroxy-5-methyl-2-methylene-3-furanone///C20718",null,82727,"CHEBI:76245","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76245","A member of the class of furans that is 5-methyl-2-methylenefuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",{"$nulls":5},"CPD-10205",126.031694052,"4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",0,1,0,17755065,"http://pubchem.ncbi.nlm.nih.gov/compound/17755065","chebi///metacyc","4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one///4-hydroxy-5-methyl-2-methylene-3(2H)-furanone///SCHEMBL15154876///CHEBI:76245///4-hydroxy-5-methyl-2-methylene-3-furanone///C20718",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.4600464,1366634.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(58.287757873535156, 1853.7930908203125), (64.927947998046875, 2743.275390625), (65.039337158203125, 9416.177734375), (67.805130004882812, 1516.4825439453125), (80.584281921386719, 1377.3885498046875), (84.565513610839844, 1591.9959716796875), (93.034034729003906, 7082.60498046875), (93.07049560546875, 2011.9560546875), (99.538642883300781, 1780.8475341796875), (107.08631896972656, 3594.0302734375), (121.02881622314453, 47304.12890625), (121.06558227539062, 1702.4200439453125), (123.96453857421875, 3918.054931640625), (124.96782684326172, 4130.77001953125), (148.11297607421875, 1769.8299560546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NOEGNKMFWQHSLB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000793301328916,"NOEGNKMFWQHSLB-UHFFFAOYSA-N",82518,"CHEBI:412516","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:412516","A member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo.","C6H6O3","HMDB34355","http://www.hmdb.ca/metabolites/HMDB34355",null,"InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",null,"C11101","http://www.genome.jp/dbget-bin/www_bget?C11101",null,null,"CPD-11572",126.031694052,"5-HYDROXYMETHYLFURFURAL","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",0,1,0,237332,"http://pubchem.ncbi.nlm.nih.gov/compound/237332","chebi///metacyc///hmdb","5-HYDROXYMETHYLFURFURAL///67-47-0///5-Hydroxymethyl-2-furaldehyde///5-(Hydroxymethyl)furfural///5-(hydroxymethyl)furan-2-carbaldehyde///5-(Hydroxymethyl)-2-furaldehyde///Hydroxymethylfurfural///5-(Hydroxymethyl)-2-furfural///5-Oxymethylfurfurole///5-Hydroxymethylfuraldehyde///Hydroxymethylfurfurole///5-Hydroxymethylfuran-2-aldehyde///Hydroxymethylfurfuraldehyde///Hydroxymethylfurfuralaldehyde///2-Hydroxymethyl-5-furfural///5-Hydroxymethylfurfuraldehyde///5-(Hydroxymethyl)-2-furancarbonal///5-(Hydroxymethyl)-2-furfuraldehyde///5-Hydroxymethyl-2-formylfuran///2-Furaldehyde, 5-(hydroxymethyl)-///2-Furancarboxaldehyde, 5-(hydroxymethyl)-///5-Hydroxymethyl-2-furancarboxaldehyde///HMF///5-(Hydroxymethyl)-2-furancarboxaldehyde///5-Hydroxymethyl-2-furfural///5-(Hyddroxymethyl)furfurole///5-HMF///5-HYDROXYMETHYL-FURFURAL///CHEBI:412516///5-(Hydroxymethyl)furan-2-aldehyde///5-Hydroxymethyl-2-furancarbaldehyde///NSC 40738///5-(Hydroxymethyl)furfurole///C6H6O3///CCRIS 3160///NOEGNKMFWQHSLB-UHFFFAOYSA-N///EINECS 200-654-9///MFCD00003234///5-(Hydroxymethyl)furan-2-carboxaldehyde///BRN 0110889///ST056380///DSSTox_CID_10428///DSSTox_RID_78848///DSSTox_GSID_30428///5-hydroxymethyl furfural///5-(HYDROXYMETHYL)FURFURAL,98%///CAS-67-47-0///5-formylfurfuryl alcohol///AC1L5YKE///5-hydroxy methyl furfural",null,82518,"CHEBI:412516","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:412516","A member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo.","C6H6O3","HMDB34355","http://www.hmdb.ca/metabolites/HMDB34355",null,"InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",null,"C11101","http://www.genome.jp/dbget-bin/www_bget?C11101",null,null,"CPD-11572",126.031694052,"5-HYDROXYMETHYLFURFURAL","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",0,1,0,237332,"http://pubchem.ncbi.nlm.nih.gov/compound/237332","chebi///metacyc///hmdb","5-HYDROXYMETHYLFURFURAL///67-47-0///5-Hydroxymethyl-2-furaldehyde///5-(Hydroxymethyl)furfural///5-(hydroxymethyl)furan-2-carbaldehyde///5-(Hydroxymethyl)-2-furaldehyde///Hydroxymethylfurfural///5-(Hydroxymethyl)-2-furfural///5-Oxymethylfurfurole///5-Hydroxymethylfuraldehyde///Hydroxymethylfurfurole///5-Hydroxymethylfuran-2-aldehyde///Hydroxymethylfurfuraldehyde///Hydroxymethylfurfuralaldehyde///2-Hydroxymethyl-5-furfural///5-Hydroxymethylfurfuraldehyde///5-(Hydroxymethyl)-2-furancarbonal///5-(Hydroxymethyl)-2-furfuraldehyde///5-Hydroxymethyl-2-formylfuran///2-Furaldehyde, 5-(hydroxymethyl)-///2-Furancarboxaldehyde, 5-(hydroxymethyl)-///5-Hydroxymethyl-2-furancarboxaldehyde///HMF///5-(Hydroxymethyl)-2-furancarboxaldehyde///5-Hydroxymethyl-2-furfural///5-(Hyddroxymethyl)furfurole///5-HMF///5-HYDROXYMETHYL-FURFURAL///CHEBI:412516///5-(Hydroxymethyl)furan-2-aldehyde///5-Hydroxymethyl-2-furancarbaldehyde///NSC 40738///5-(Hydroxymethyl)furfurole///C6H6O3///CCRIS 3160///NOEGNKMFWQHSLB-UHFFFAOYSA-N///EINECS 200-654-9///MFCD00003234///5-(Hydroxymethyl)furan-2-carboxaldehyde///BRN 0110889///ST056380///DSSTox_CID_10428///DSSTox_RID_78848///DSSTox_GSID_30428///5-hydroxymethyl furfural///5-(HYDROXYMETHYL)FURFURAL,98%///CAS-67-47-0///5-formylfurfuryl alcohol///AC1L5YKE///5-hydroxy methyl furfural",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.4600464,1366634.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(58.287757873535156, 1853.7930908203125), (64.927947998046875, 2743.275390625), (65.039337158203125, 9416.177734375), (67.805130004882812, 1516.4825439453125), (80.584281921386719, 1377.3885498046875), (84.565513610839844, 1591.9959716796875), (93.034034729003906, 7082.60498046875), (93.07049560546875, 2011.9560546875), (99.538642883300781, 1780.8475341796875), (107.08631896972656, 3594.0302734375), (121.02881622314453, 47304.12890625), (121.06558227539062, 1702.4200439453125), (123.96453857421875, 3918.054931640625), (124.96782684326172, 4130.77001953125), (148.11297607421875, 1769.8299560546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HDJLSECJEQSPKW-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.01777616106e-06,"d":"9.02E-06"},"HDJLSECJEQSPKW-UHFFFAOYSA-N",40361,{"$nulls":3},"C6H6O3","HMDB29750","http://www.hmdb.ca/metabolites/HMDB29750",null,"InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Methyl 2-furoate","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",0,1,0,11902,"http://pubchem.ncbi.nlm.nih.gov/compound/11902","hmdb","Methyl 2-furoate///Methyl furan-2-carboxylate///611-13-2///Methyl pyromucate///Methyl 2-furancarboxylate///METHYL FUROATE///2-Furancarboxylic acid, methyl ester///2-(Methoxycarbonyl)furan///Pyromucic acid methyl ester///2-FUROIC ACID, METHYL ESTER///Methyl 2-furylcarboxylate///NSC 35551///Furoic acid, methyl ester///UNII-O9A8D29YDE///2-Furoic acid methyl ester///FEMA No. 2703///CCRIS 2158///Furancarboxylic acid, methyl ester///HDJLSECJEQSPKW-UHFFFAOYSA-N///EINECS 210-254-6///furan-2-carboxylic acid methyl ester///SBB059585///BRN 0111110///AI3-23585///1334-76-5///PubChem7090///Methyl .alpha.-furoate///Furoic acid methyl ester///ACMC-1BVH2///WLN: T5OJ BVO1///AC1L1YE9///O9A8D29YDE///KSC493E6P///SCHEMBL363937///W270318_ALDRICH///furan-2-carboxylic acid methyl///129852_ALDRICH///48050_FLUKA///CTK3J3267///ZINC388192///NSC35551///2-Furancarboxylic Acid Methyl Ester///2-furan carboxylic acid methyl ester///ANW-75614///MFCD00003236///NSC-35551///STK397389///ZINC00388192///AKOS000120062///CS11606///LS-2926///MCULE-5445948487///RL04304///RP19666///TRA0032626///TRA0065124///VZ32543///AJ-20482///AK-73007///AN-21620///BC218745///BR-73007///HE000442///KB-86363///M650///ZB011347///Furan-.alpha.-carboxylic acid methyl ester///DB-003714///KB-114546///ST2413494///TR-021059///AM20100488///F0075///FT-0612467///ST50715784///M-6041///5-18-06-00103 (Beilstein Handbook Reference)///I14-1083///Q-100703///T6992931///I14-13671///I14-21911///I14-23319///UNII-WS10TS94NA component HDJLSECJEQSPKW-UHFFFAOYSA-N",null,40361,{"$nulls":3},"C6H6O3","HMDB29750","http://www.hmdb.ca/metabolites/HMDB29750",null,"InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Methyl 2-furoate","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",0,1,0,11902,"http://pubchem.ncbi.nlm.nih.gov/compound/11902","hmdb","Methyl 2-furoate///Methyl furan-2-carboxylate///611-13-2///Methyl pyromucate///Methyl 2-furancarboxylate///METHYL FUROATE///2-Furancarboxylic acid, methyl ester///2-(Methoxycarbonyl)furan///Pyromucic acid methyl ester///2-FUROIC ACID, METHYL ESTER///Methyl 2-furylcarboxylate///NSC 35551///Furoic acid, methyl ester///UNII-O9A8D29YDE///2-Furoic acid methyl ester///FEMA No. 2703///CCRIS 2158///Furancarboxylic acid, methyl ester///HDJLSECJEQSPKW-UHFFFAOYSA-N///EINECS 210-254-6///furan-2-carboxylic acid methyl ester///SBB059585///BRN 0111110///AI3-23585///1334-76-5///PubChem7090///Methyl .alpha.-furoate///Furoic acid methyl ester///ACMC-1BVH2///WLN: T5OJ BVO1///AC1L1YE9///O9A8D29YDE///KSC493E6P///SCHEMBL363937///W270318_ALDRICH///furan-2-carboxylic acid methyl///129852_ALDRICH///48050_FLUKA///CTK3J3267///ZINC388192///NSC35551///2-Furancarboxylic Acid Methyl Ester///2-furan carboxylic acid methyl ester///ANW-75614///MFCD00003236///NSC-35551///STK397389///ZINC00388192///AKOS000120062///CS11606///LS-2926///MCULE-5445948487///RL04304///RP19666///TRA0032626///TRA0065124///VZ32543///AJ-20482///AK-73007///AN-21620///BC218745///BR-73007///HE000442///KB-86363///M650///ZB011347///Furan-.alpha.-carboxylic acid methyl ester///DB-003714///KB-114546///ST2413494///TR-021059///AM20100488///F0075///FT-0612467///ST50715784///M-6041///5-18-06-00103 (Beilstein Handbook Reference)///I14-1083///Q-100703///T6992931///I14-13671///I14-21911///I14-23319///UNII-WS10TS94NA component HDJLSECJEQSPKW-UHFFFAOYSA-N",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.4600464,1366634.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(58.287757873535156, 1853.7930908203125), (64.927947998046875, 2743.275390625), (65.039337158203125, 9416.177734375), (67.805130004882812, 1516.4825439453125), (80.584281921386719, 1377.3885498046875), (84.565513610839844, 1591.9959716796875), (93.034034729003906, 7082.60498046875), (93.07049560546875, 2011.9560546875), (99.538642883300781, 1780.8475341796875), (107.08631896972656, 3594.0302734375), (121.02881622314453, 47304.12890625), (121.06558227539062, 1702.4200439453125), (123.96453857421875, 3918.054931640625), (124.96782684326172, 4130.77001953125), (148.11297607421875, 1769.8299560546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IZYQYTLECIJWMX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0023212676629,"IZYQYTLECIJWMX-UHFFFAOYSA-N",52808,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",{"$nulls":5},"CPD-9735",126.031694052,"2-oxohexa-4,5-cyclopropyl-5-enoate","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",0,1,0,25200910,"http://pubchem.ncbi.nlm.nih.gov/compound/25200910","metacyc","2-oxohexa-4,5-cyclopropyl-5-enoate///2-keto-4,5-cyclopropylhex-5-enoate///2-(2-methylidenecyclopropyl)-2-oxoacetate",null,52808,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",{"$nulls":5},"CPD-9735",126.031694052,"2-oxohexa-4,5-cyclopropyl-5-enoate","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",0,1,0,25200910,"http://pubchem.ncbi.nlm.nih.gov/compound/25200910","metacyc","2-oxohexa-4,5-cyclopropyl-5-enoate///2-keto-4,5-cyclopropylhex-5-enoate///2-(2-methylidenecyclopropyl)-2-oxoacetate",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.4600464,1366634.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(58.287757873535156, 1853.7930908203125), (64.927947998046875, 2743.275390625), (65.039337158203125, 9416.177734375), (67.805130004882812, 1516.4825439453125), (80.584281921386719, 1377.3885498046875), (84.565513610839844, 1591.9959716796875), (93.034034729003906, 7082.60498046875), (93.07049560546875, 2011.9560546875), (99.538642883300781, 1780.8475341796875), (107.08631896972656, 3594.0302734375), (121.02881622314453, 47304.12890625), (121.06558227539062, 1702.4200439453125), (123.96453857421875, 3918.054931640625), (124.96782684326172, 4130.77001953125), (148.11297607421875, 1769.8299560546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QCDYQQDYXPDABM-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00214141996301,"QCDYQQDYXPDABM-UHFFFAOYSA-N",98786,"CHEBI:16204","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16204","A benzenetriol with hydroxy groups at position 1, 3 and 5.","C6H6O3","HMDB13675","http://www.hmdb.ca/metabolites/HMDB13675",null,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",null,"c02183","http://www.genome.jp/dbget-bin/www_bget?c02183",null,null,"CPD-16",126.031694052,"phloroglucinol","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",0,1,0,359,"http://pubchem.ncbi.nlm.nih.gov/compound/359","chebi///wikidata///metacyc///hmdb","phloroglucinol///1,3,5-trihydroxybenzene///Benzene-1,3,5-triol///108-73-6///1,3,5-benzenetriol///Phloroglucine///Phloroglucin///Spasfon-Lyoc///Benzene-s-triol///s-Trihydroxybenzene///5-Hydroxyresorcinol///Benzene, trihydroxy///sym-Trihydroxybenzene///3,5-Dihydroxyphenol///5-Oxyresorcinol///Dilospan S///Floroglucin///Floroglucinol///1,3,5-THB///5-Oxyresorcinolphloroglucin///1,3,5-Trihydroxycyclohexatriene///5-Benzenetriol///1,3,5-Triol///Benzene, 1,3,5-trihydroxy-///Floroglucin [Czech]///Phloroglucinol (JAN)///Floroglucinol [Czech]///Phloroglucinol anhydrous///UNII-DHD7FFG6YS///NSC 1572///Phloroglucinol, anhydrous///CCRIS 4147///CHEMBL473159///CHEBI:16204///QCDYQQDYXPDABM-UHFFFAOYSA-N///EINECS 203-611-2///BRN 1341907///AI3-08848///626-71-1///NCGC00166270-01///1,5-Benzenetriol///Dilospan S (TN)///PubChem2603///Phloroglucinol [BAN]///1,3,5-benzenetrioe///1,5-Trihydroxybenzene///1,5-Triol///DHD7FFG6YS///AC1Q1GOU///1,2,5-trihydroxybenzene",null,98786,"CHEBI:16204","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16204","A benzenetriol with hydroxy groups at position 1, 3 and 5.","C6H6O3","HMDB13675","http://www.hmdb.ca/metabolites/HMDB13675",null,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",null,"c02183","http://www.genome.jp/dbget-bin/www_bget?c02183",null,null,"CPD-16",126.031694052,"phloroglucinol","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",0,1,0,359,"http://pubchem.ncbi.nlm.nih.gov/compound/359","chebi///wikidata///metacyc///hmdb","phloroglucinol///1,3,5-trihydroxybenzene///Benzene-1,3,5-triol///108-73-6///1,3,5-benzenetriol///Phloroglucine///Phloroglucin///Spasfon-Lyoc///Benzene-s-triol///s-Trihydroxybenzene///5-Hydroxyresorcinol///Benzene, trihydroxy///sym-Trihydroxybenzene///3,5-Dihydroxyphenol///5-Oxyresorcinol///Dilospan S///Floroglucin///Floroglucinol///1,3,5-THB///5-Oxyresorcinolphloroglucin///1,3,5-Trihydroxycyclohexatriene///5-Benzenetriol///1,3,5-Triol///Benzene, 1,3,5-trihydroxy-///Floroglucin [Czech]///Phloroglucinol (JAN)///Floroglucinol [Czech]///Phloroglucinol anhydrous///UNII-DHD7FFG6YS///NSC 1572///Phloroglucinol, anhydrous///CCRIS 4147///CHEMBL473159///CHEBI:16204///QCDYQQDYXPDABM-UHFFFAOYSA-N///EINECS 203-611-2///BRN 1341907///AI3-08848///626-71-1///NCGC00166270-01///1,5-Benzenetriol///Dilospan S (TN)///PubChem2603///Phloroglucinol [BAN]///1,3,5-benzenetrioe///1,5-Trihydroxybenzene///1,5-Triol///DHD7FFG6YS///AC1Q1GOU///1,2,5-trihydroxybenzene",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.4600464,1366634.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(58.287757873535156, 1853.7930908203125), (64.927947998046875, 2743.275390625), (65.039337158203125, 9416.177734375), (67.805130004882812, 1516.4825439453125), (80.584281921386719, 1377.3885498046875), (84.565513610839844, 1591.9959716796875), (93.034034729003906, 7082.60498046875), (93.07049560546875, 2011.9560546875), (99.538642883300781, 1780.8475341796875), (107.08631896972656, 3594.0302734375), (121.02881622314453, 47304.12890625), (121.06558227539062, 1702.4200439453125), (123.96453857421875, 3918.054931640625), (124.96782684326172, 4130.77001953125), (148.11297607421875, 1769.8299560546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OVOCLWJUABOAPL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000865443184171,"OVOCLWJUABOAPL-UHFFFAOYSA-N",90585,"CHEBI:89918","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89918",null,"C6H6O3","HMDB59735","http://www.hmdb.ca/metabolites/HMDB59735",null,"InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"5-methyl-2-furoic acid","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",0,1,0,74710,"http://pubchem.ncbi.nlm.nih.gov/compound/74710","chebi///hmdb","5-methyl-2-furoic acid///5-methylfuran-2-carboxylic acid///1917-15-3///5-Methyl-furan-2-carboxylic acid///5-Methyl-2-furancarboxylic acid///5-Methylfuran-2-carboxylicacid///2-Furancarboxylic acid, 5-methyl-///MFCD00092359///ST082328///DSSTox_CID_1627///DSSTox_RID_76243///DSSTox_GSID_21627///CAS-1917-15-3///5-Methylpyromucic acid///Enamine_005593///AC1L2MHP///AC1Q2QTC///AC1Q2MO1///SCHEMBL143244///UNII-3J3M51P3V4///CHEMBL3183624///CHEBI:89918///CTK4E0771///ZINC62699///5-methyl-2-furanecarboxylic acid///2-Furancarboxylic acid,5-methyl-///5-Methyl furan-2-carboxylic acid///OVOCLWJUABOAPL-UHFFFAOYSA-N///3J3M51P3V4///HMS1409O05///ACN-S001660///ACT08259///NSC35552///Tox21_202200///Tox21_302827///ANW-49980///AR-1G8869///CM-992///GEO-01824///NSC-35552///RW3784///SBB005609///STK397467///AKOS000295878///CS19440///MCULE-6590848957///QC-3303///RS-0369///TRA0067380///VZ30481",null,90585,"CHEBI:89918","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89918",null,"C6H6O3","HMDB59735","http://www.hmdb.ca/metabolites/HMDB59735",null,"InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"5-methyl-2-furoic acid","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",0,1,0,74710,"http://pubchem.ncbi.nlm.nih.gov/compound/74710","chebi///hmdb","5-methyl-2-furoic acid///5-methylfuran-2-carboxylic acid///1917-15-3///5-Methyl-furan-2-carboxylic acid///5-Methyl-2-furancarboxylic acid///5-Methylfuran-2-carboxylicacid///2-Furancarboxylic acid, 5-methyl-///MFCD00092359///ST082328///DSSTox_CID_1627///DSSTox_RID_76243///DSSTox_GSID_21627///CAS-1917-15-3///5-Methylpyromucic acid///Enamine_005593///AC1L2MHP///AC1Q2QTC///AC1Q2MO1///SCHEMBL143244///UNII-3J3M51P3V4///CHEMBL3183624///CHEBI:89918///CTK4E0771///ZINC62699///5-methyl-2-furanecarboxylic acid///2-Furancarboxylic acid,5-methyl-///5-Methyl furan-2-carboxylic acid///OVOCLWJUABOAPL-UHFFFAOYSA-N///3J3M51P3V4///HMS1409O05///ACN-S001660///ACT08259///NSC35552///Tox21_202200///Tox21_302827///ANW-49980///AR-1G8869///CM-992///GEO-01824///NSC-35552///RW3784///SBB005609///STK397467///AKOS000295878///CS19440///MCULE-6590848957///QC-3303///RS-0369///TRA0067380///VZ30481",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.4600464,1366634.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(58.287757873535156, 1853.7930908203125), (64.927947998046875, 2743.275390625), (65.039337158203125, 9416.177734375), (67.805130004882812, 1516.4825439453125), (80.584281921386719, 1377.3885498046875), (84.565513610839844, 1591.9959716796875), (93.034034729003906, 7082.60498046875), (93.07049560546875, 2011.9560546875), (99.538642883300781, 1780.8475341796875), (107.08631896972656, 3594.0302734375), (121.02881622314453, 47304.12890625), (121.06558227539062, 1702.4200439453125), (123.96453857421875, 3918.054931640625), (124.96782684326172, 4130.77001953125), (148.11297607421875, 1769.8299560546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LCOGJKFAVXDKBI-PHDIDXHHSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.91951578489e-06,"d":"9.92E-06"},"LCOGJKFAVXDKBI-PHDIDXHHSA-N",66446,"CHEBI:32577","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32577",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",{"$nulls":6},126.031694052,"isolevoglucosenone","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2","LCOGJKFAVXDKBI-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",0,1,0,5460915,"http://pubchem.ncbi.nlm.nih.gov/compound/5460915","chebi","isolevoglucosenone///(1R,5R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one///1,6-anhydro-2,3-dideoxy-beta-D-glycero-hex-2-enopyranos-4-ulose///AC1NUTWE///SCHEMBL489017///CHEBI:32577///ZINC22061529///HE259691///6,8-Dioxabicyclo3.2.1oct-3-en-2-one, -///6,8-DIOXABICYCLO[3.2.1]OCT-3-EN-2-ONE,(1R,5R)-///33647-85-7",null,66446,"CHEBI:32577","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32577",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",{"$nulls":6},126.031694052,"isolevoglucosenone","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2","LCOGJKFAVXDKBI-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",0,1,0,5460915,"http://pubchem.ncbi.nlm.nih.gov/compound/5460915","chebi","isolevoglucosenone///(1R,5R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one///1,6-anhydro-2,3-dideoxy-beta-D-glycero-hex-2-enopyranos-4-ulose///AC1NUTWE///SCHEMBL489017///CHEBI:32577///ZINC22061529///HE259691///6,8-Dioxabicyclo3.2.1oct-3-en-2-one, -///6,8-DIOXABICYCLO[3.2.1]OCT-3-EN-2-ONE,(1R,5R)-///33647-85-7",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
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[149,8.4600464,1366634.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(58.287757873535156, 1853.7930908203125), (64.927947998046875, 2743.275390625), (65.039337158203125, 9416.177734375), (67.805130004882812, 1516.4825439453125), (80.584281921386719, 1377.3885498046875), (84.565513610839844, 1591.9959716796875), (93.034034729003906, 7082.60498046875), (93.07049560546875, 2011.9560546875), (99.538642883300781, 1780.8475341796875), (107.08631896972656, 3594.0302734375), (121.02881622314453, 47304.12890625), (121.06558227539062, 1702.4200439453125), (123.96453857421875, 3918.054931640625), (124.96782684326172, 4130.77001953125), (148.11297607421875, 1769.8299560546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HITOXZPZGPXYHY-UJURSFKZSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.91951578489e-06,"d":"9.92E-06"},"HITOXZPZGPXYHY-UJURSFKZSA-N",41793,"CHEBI:30999","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30999",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1","HITOXZPZGPXYHY-UJURSFKZSA-N",{"$nulls":6},126.031694052,"Levoglucosenone","InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2","HITOXZPZGPXYHY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1","HITOXZPZGPXYHY-UJURSFKZSA-N",0,1,0,699486,"http://pubchem.ncbi.nlm.nih.gov/compound/699486","chebi","Levoglucosenone///37112-31-5///(1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one///UNII-B7N23SN1LB///B7N23SN1LB///CCRIS 4274///BRN 4859778///1,6-anhydro-3,4-dideoxy-beta-D-glycero-hex-3-enopyranos-2-ulose///(1S)-6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one///6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one, (1S)-///AC1Q2AOZ///SCHEMBL7155405///CHEBI:30999///ZINC78169///HITOXZPZGPXYHY-UJURSFKZSA-N///KST-1A4335///1820AE///AR-1A1668///ZINC00078169///AKOS006345460///OR22203///PS-4213///HE011812///HE339051///LS-62202///ZB002780///FT-0627810///L0150///1,6-Anhydro-3,4-dideoxyhex-3-enopyran-2-ulose///W-202534///(1S,?5R)?-6,8-Dioxabicyclo[3.2.1]oct-2-en-4-one",null,41793,"CHEBI:30999","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30999",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1","HITOXZPZGPXYHY-UJURSFKZSA-N",{"$nulls":6},126.031694052,"Levoglucosenone","InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2","HITOXZPZGPXYHY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1","HITOXZPZGPXYHY-UJURSFKZSA-N",0,1,0,699486,"http://pubchem.ncbi.nlm.nih.gov/compound/699486","chebi","Levoglucosenone///37112-31-5///(1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one///UNII-B7N23SN1LB///B7N23SN1LB///CCRIS 4274///BRN 4859778///1,6-anhydro-3,4-dideoxy-beta-D-glycero-hex-3-enopyranos-2-ulose///(1S)-6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one///6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one, (1S)-///AC1Q2AOZ///SCHEMBL7155405///CHEBI:30999///ZINC78169///HITOXZPZGPXYHY-UJURSFKZSA-N///KST-1A4335///1820AE///AR-1A1668///ZINC00078169///AKOS006345460///OR22203///PS-4213///HE011812///HE339051///LS-62202///ZB002780///FT-0627810///L0150///1,6-Anhydro-3,4-dideoxyhex-3-enopyran-2-ulose///W-202534///(1S,?5R)?-6,8-Dioxabicyclo[3.2.1]oct-2-en-4-one",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.4600464,1366634.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(58.287757873535156, 1853.7930908203125), (64.927947998046875, 2743.275390625), (65.039337158203125, 9416.177734375), (67.805130004882812, 1516.4825439453125), (80.584281921386719, 1377.3885498046875), (84.565513610839844, 1591.9959716796875), (93.034034729003906, 7082.60498046875), (93.07049560546875, 2011.9560546875), (99.538642883300781, 1780.8475341796875), (107.08631896972656, 3594.0302734375), (121.02881622314453, 47304.12890625), (121.06558227539062, 1702.4200439453125), (123.96453857421875, 3918.054931640625), (124.96782684326172, 4130.77001953125), (148.11297607421875, 1769.8299560546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RSZZMVPSHLKFQY-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000793301328916,"RSZZMVPSHLKFQY-UHFFFAOYSA-N",172257,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",0,0,0,{"$nulls":5},172257,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",0,0,0,{"$nulls":5},349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.4600464,1366634.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(58.287757873535156, 1853.7930908203125), (64.927947998046875, 2743.275390625), (65.039337158203125, 9416.177734375), (67.805130004882812, 1516.4825439453125), (80.584281921386719, 1377.3885498046875), (84.565513610839844, 1591.9959716796875), (93.034034729003906, 7082.60498046875), (93.07049560546875, 2011.9560546875), (99.538642883300781, 1780.8475341796875), (107.08631896972656, 3594.0302734375), (121.02881622314453, 47304.12890625), (121.06558227539062, 1702.4200439453125), (123.96453857421875, 3918.054931640625), (124.96782684326172, 4130.77001953125), (148.11297607421875, 1769.8299560546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HPIGCVXMBGOWTF-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000784283552755,"HPIGCVXMBGOWTF-UHFFFAOYSA-N",43513,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"ISOMALTOL","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",0,1,0,18898,"http://pubchem.ncbi.nlm.nih.gov/compound/18898","wikidata","ISOMALTOL///3420-59-5///1-(3-Hydroxy-2-furyl)ethanone///1-(3-hydroxyfuran-2-yl)ethanone///Ethanone, 1-(3-hydroxy-2-furanyl)-///UNII-76NST80C38///iso-maltol///AC1L2D1F///SCHEMBL27812///AC1Q5G47///CTK1C3985///CTK9A5716///3-hydroxyfuran-2-yl methyl ketone///76NST80C38///Ketone, 3-hydroxy-2-furyl methyl///1-(3-Hydroxy-2-furyl)ethanone #///1-(3-hydroxyfuran-2-yl)ethan-1-one///AKOS025296178///ZINC100217569///ZINC100878831///AK321676///HE029041///HE336639///3(2H)-Furanone, 2-(1-hydroxyethylidene)-///3B1-004539///88511-92-6",null,43513,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"ISOMALTOL","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",0,1,0,18898,"http://pubchem.ncbi.nlm.nih.gov/compound/18898","wikidata","ISOMALTOL///3420-59-5///1-(3-Hydroxy-2-furyl)ethanone///1-(3-hydroxyfuran-2-yl)ethanone///Ethanone, 1-(3-hydroxy-2-furanyl)-///UNII-76NST80C38///iso-maltol///AC1L2D1F///SCHEMBL27812///AC1Q5G47///CTK1C3985///CTK9A5716///3-hydroxyfuran-2-yl methyl ketone///76NST80C38///Ketone, 3-hydroxy-2-furyl methyl///1-(3-Hydroxy-2-furyl)ethanone #///1-(3-hydroxyfuran-2-yl)ethan-1-one///AKOS025296178///ZINC100217569///ZINC100878831///AK321676///HE029041///HE336639///3(2H)-Furanone, 2-(1-hydroxyethylidene)-///3B1-004539///88511-92-6",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.4600464,1366634.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(58.287757873535156, 1853.7930908203125), (64.927947998046875, 2743.275390625), (65.039337158203125, 9416.177734375), (67.805130004882812, 1516.4825439453125), (80.584281921386719, 1377.3885498046875), (84.565513610839844, 1591.9959716796875), (93.034034729003906, 7082.60498046875), (93.07049560546875, 2011.9560546875), (99.538642883300781, 1780.8475341796875), (107.08631896972656, 3594.0302734375), (121.02881622314453, 47304.12890625), (121.06558227539062, 1702.4200439453125), (123.96453857421875, 3918.054931640625), (124.96782684326172, 4130.77001953125), (148.11297607421875, 1769.8299560546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FNHVVMJBCILJGA-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.01776321619e-06,"d":"9.02E-06"},"FNHVVMJBCILJGA-UHFFFAOYSA-N",29911,"CHEBI:74740","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74740","A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 4 and 3 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-METHYLPYRAZOLE-3-CARBOXYLIC ACID","InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N",0,1,0,5324580,"http://pubchem.ncbi.nlm.nih.gov/compound/5324580","chebi","4-METHYLPYRAZOLE-3-CARBOXYLIC ACID///82231-51-4///4-methyl-1H-pyrazole-3-carboxylic acid///4-methyl-2H-pyrazole-3-carboxylic Acid///4-methyl-1H-pyrazole-5-carboxylic acid///1H-Pyrazole-3-carboxylic acid, 4-methyl-///PubChem19201///ACMC-209pnu///AC1NT5BU///SCHEMBL950861///CHEBI:74740///CTK2I6718///FNHVVMJBCILJGA-UHFFFAOYSA-N///6212AJ///ANW-37528///KM2110///ZINC26898508///AKOS006375426///AKOS022667856///TRA0032746///4-METHYLPYRAZOLE-5-CARBOXYLICACID///AJ-83193///AK-83318///HE029057///HE142574///SC-52505///SY008321///4-METHYLPYRAZOLE-5-CARBOXYLIC ACID///AB1001096///DB-075825///KB-242846///TC-126273///InChI=1/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9",null,29911,"CHEBI:74740","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74740","A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 4 and 3 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-METHYLPYRAZOLE-3-CARBOXYLIC ACID","InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N",0,1,0,5324580,"http://pubchem.ncbi.nlm.nih.gov/compound/5324580","chebi","4-METHYLPYRAZOLE-3-CARBOXYLIC ACID///82231-51-4///4-methyl-1H-pyrazole-3-carboxylic acid///4-methyl-2H-pyrazole-3-carboxylic Acid///4-methyl-1H-pyrazole-5-carboxylic acid///1H-Pyrazole-3-carboxylic acid, 4-methyl-///PubChem19201///ACMC-209pnu///AC1NT5BU///SCHEMBL950861///CHEBI:74740///CTK2I6718///FNHVVMJBCILJGA-UHFFFAOYSA-N///6212AJ///ANW-37528///KM2110///ZINC26898508///AKOS006375426///AKOS022667856///TRA0032746///4-METHYLPYRAZOLE-5-CARBOXYLICACID///AJ-83193///AK-83318///HE029057///HE142574///SC-52505///SY008321///4-METHYLPYRAZOLE-5-CARBOXYLIC ACID///AB1001096///DB-075825///KB-242846///TC-126273///InChI=1/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.4600464,1366634.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(58.287757873535156, 1853.7930908203125), (64.927947998046875, 2743.275390625), (65.039337158203125, 9416.177734375), (67.805130004882812, 1516.4825439453125), (80.584281921386719, 1377.3885498046875), (84.565513610839844, 1591.9959716796875), (93.034034729003906, 7082.60498046875), (93.07049560546875, 2011.9560546875), (99.538642883300781, 1780.8475341796875), (107.08631896972656, 3594.0302734375), (121.02881622314453, 47304.12890625), (121.06558227539062, 1702.4200439453125), (123.96453857421875, 3918.054931640625), (124.96782684326172, 4130.77001953125), (148.11297607421875, 1769.8299560546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HLYYXPDTFLUERX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.01776321619e-06,"d":"9.02E-06"},"HLYYXPDTFLUERX-UHFFFAOYSA-N",42694,"CHEBI:74742","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74742","A member of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 3 and 4 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"3-Methyl-1H-pyrazole-4-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N",0,1,0,557600,"http://pubchem.ncbi.nlm.nih.gov/compound/557600","chebi","3-Methyl-1H-pyrazole-4-carboxylic acid///40704-11-8///5-methyl-1H-pyrazole-4-carboxylic acid///3-Methylpyrazole-4-carboxylic acid///1035225-22-9///HLYYXPDTFLUERX-UHFFFAOYSA-N///3-methyl-pyrazole-4-carboxylic acid///3-methyl-2H-pyrazole-4-carboxylic acid///ZERO/005275///AC1LBGKW///AC1Q2ETV///AC1Q2Q5C///AC1Q5UC6///KSC235M6H///SCHEMBL263529///644919_ALDRICH///CHEBI:74742///CTK1D5663///CTK8B7521///BB_SC-6431///BB_SC-7363///5-Methylpyrazole-4-carboxylic acid///ALBB-005391///ZINC8700060///ANW-48874///ANW-57560///AR-1F4574///BBL011874///MFCD00608153///SBB013290///STK500937///AKOS000111464///AKOS000263856///AKOS025394089///AB06539///CS18295///MCULE-3024852965///RP19616///RP19679///1H-Pyrazole-4-carboxylicacid, 3-methyl-///AJ-58330///AJ-70859///AK-39586///AK-76108///BAS 10143383///BR-39586///HE021541///HE147644///KB-32683///KB-99214///SC-53982///SY013801///TS-01652///1H-Pyrazole-4-carboxylic acid, 3-methyl-///3-Methyl-1H-pyrazole-4-carboxylic acid #///AB0024785///ST2417785///ST4113240///TC-146305///TL8002957///TR-032273///4CH-012985///BB 0216334///BB 0237696///FT-0677171///W6126///3-METHYL-1H-PYRAZOLE-4-CARBOXYLICACID///EN300-27672///L-3600///S-4450///A825247///A1-00168///I04-4607///T6980951///F3379-1064",null,42694,"CHEBI:74742","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74742","A member of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 3 and 4 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"3-Methyl-1H-pyrazole-4-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N",0,1,0,557600,"http://pubchem.ncbi.nlm.nih.gov/compound/557600","chebi","3-Methyl-1H-pyrazole-4-carboxylic acid///40704-11-8///5-methyl-1H-pyrazole-4-carboxylic acid///3-Methylpyrazole-4-carboxylic acid///1035225-22-9///HLYYXPDTFLUERX-UHFFFAOYSA-N///3-methyl-pyrazole-4-carboxylic acid///3-methyl-2H-pyrazole-4-carboxylic acid///ZERO/005275///AC1LBGKW///AC1Q2ETV///AC1Q2Q5C///AC1Q5UC6///KSC235M6H///SCHEMBL263529///644919_ALDRICH///CHEBI:74742///CTK1D5663///CTK8B7521///BB_SC-6431///BB_SC-7363///5-Methylpyrazole-4-carboxylic acid///ALBB-005391///ZINC8700060///ANW-48874///ANW-57560///AR-1F4574///BBL011874///MFCD00608153///SBB013290///STK500937///AKOS000111464///AKOS000263856///AKOS025394089///AB06539///CS18295///MCULE-3024852965///RP19616///RP19679///1H-Pyrazole-4-carboxylicacid, 3-methyl-///AJ-58330///AJ-70859///AK-39586///AK-76108///BAS 10143383///BR-39586///HE021541///HE147644///KB-32683///KB-99214///SC-53982///SY013801///TS-01652///1H-Pyrazole-4-carboxylic acid, 3-methyl-///3-Methyl-1H-pyrazole-4-carboxylic acid #///AB0024785///ST2417785///ST4113240///TC-146305///TL8002957///TR-032273///4CH-012985///BB 0216334///BB 0237696///FT-0677171///W6126///3-METHYL-1H-PYRAZOLE-4-CARBOXYLICACID///EN300-27672///L-3600///S-4450///A825247///A1-00168///I04-4607///T6980951///F3379-1064",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.4600464,1366634.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(58.287757873535156, 1853.7930908203125), (64.927947998046875, 2743.275390625), (65.039337158203125, 9416.177734375), (67.805130004882812, 1516.4825439453125), (80.584281921386719, 1377.3885498046875), (84.565513610839844, 1591.9959716796875), (93.034034729003906, 7082.60498046875), (93.07049560546875, 2011.9560546875), (99.538642883300781, 1780.8475341796875), (107.08631896972656, 3594.0302734375), (121.02881622314453, 47304.12890625), (121.06558227539062, 1702.4200439453125), (123.96453857421875, 3918.054931640625), (124.96782684326172, 4130.77001953125), (148.11297607421875, 1769.8299560546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QAVYOWFNXMHVEL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.01776321619e-06,"d":"9.02E-06"},"QAVYOWFNXMHVEL-UHFFFAOYSA-N",242,{"$nulls":3},"C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methylpyridazine-3,6-diol","InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N",0,1,0,79826,"http://pubchem.ncbi.nlm.nih.gov/compound/79826","MetAtlas","4-Methylpyridazine-3,6-diol///3,6-Dihydroxy-4-methylpyridazine///5754-18-7///4-Methyl-3,6-pyridazinediol///1,2-Dihydro-4-methyl-3,6-pyridazinedione///4-methyl-1,2-dihydropyridazine-3,6-dione///QAVYOWFNXMHVEL-UHFFFAOYSA-N///STK359432///4-Methyl-1,2-dihydro-pyridazine-3,6-dione///3,6-Pyridazinedione, 1,2-dihydro-4-methyl-///AC-907/30003041///3, 1,2-dihydro-4-methyl-///2-Butenedioic acid, cyclic hydrazide, (Z)-///NSC58527///ACMC-1AQJA///4-Methylmaleic hydrazide///AC1Q6CEH///Methylmaleic Acid Hydrazide///KSC495K0D///SCHEMBL344367///668141_ALDRICH///AC1L2Y86///SCHEMBL10722226///4-Methyl-3,6-pyridazinediol #///CTK3J5501///CTK8E1622///EBD27509///NSC48830///ZINC8616895///EINECS 227-276-7///ANW-45101///AR-1G3815///GEO-01105///NSC-48830///NSC-58527///RW2867///SBB079260///AKOS003397543///AKOS005258366///Pyridazine, 3,6-dihydroxy-4-methyl-///CD-1614///MCULE-6634066970///NE10852///PB15638///QC-2523///4-METHYL-3,6-DIHYDROXYPYRIDAZINE///AJ-57772///AK-59829///HE019858///HE130649///KB-28925///KB-98257///SY020308///AB0009648///AB1011571///AI3-62484///DB-028315///KB-242847///ST2405901///TC-072599///TL8007090///4CH-018250///FT-0688098///M2182///C-8000///W-200440///I14-10641///2-Butenedioic acid, 2-methyl-, cyclic hydrazide, (Z)-",null,242,{"$nulls":3},"C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methylpyridazine-3,6-diol","InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N",0,1,0,79826,"http://pubchem.ncbi.nlm.nih.gov/compound/79826","MetAtlas","4-Methylpyridazine-3,6-diol///3,6-Dihydroxy-4-methylpyridazine///5754-18-7///4-Methyl-3,6-pyridazinediol///1,2-Dihydro-4-methyl-3,6-pyridazinedione///4-methyl-1,2-dihydropyridazine-3,6-dione///QAVYOWFNXMHVEL-UHFFFAOYSA-N///STK359432///4-Methyl-1,2-dihydro-pyridazine-3,6-dione///3,6-Pyridazinedione, 1,2-dihydro-4-methyl-///AC-907/30003041///3, 1,2-dihydro-4-methyl-///2-Butenedioic acid, cyclic hydrazide, (Z)-///NSC58527///ACMC-1AQJA///4-Methylmaleic hydrazide///AC1Q6CEH///Methylmaleic Acid Hydrazide///KSC495K0D///SCHEMBL344367///668141_ALDRICH///AC1L2Y86///SCHEMBL10722226///4-Methyl-3,6-pyridazinediol #///CTK3J5501///CTK8E1622///EBD27509///NSC48830///ZINC8616895///EINECS 227-276-7///ANW-45101///AR-1G3815///GEO-01105///NSC-48830///NSC-58527///RW2867///SBB079260///AKOS003397543///AKOS005258366///Pyridazine, 3,6-dihydroxy-4-methyl-///CD-1614///MCULE-6634066970///NE10852///PB15638///QC-2523///4-METHYL-3,6-DIHYDROXYPYRIDAZINE///AJ-57772///AK-59829///HE019858///HE130649///KB-28925///KB-98257///SY020308///AB0009648///AB1011571///AI3-62484///DB-028315///KB-242847///ST2405901///TC-072599///TL8007090///4CH-018250///FT-0688098///M2182///C-8000///W-200440///I14-10641///2-Butenedioic acid, 2-methyl-, cyclic hydrazide, (Z)-",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.4600464,1366634.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(58.287757873535156, 1853.7930908203125), (64.927947998046875, 2743.275390625), (65.039337158203125, 9416.177734375), (67.805130004882812, 1516.4825439453125), (80.584281921386719, 1377.3885498046875), (84.565513610839844, 1591.9959716796875), (93.034034729003906, 7082.60498046875), (93.07049560546875, 2011.9560546875), (99.538642883300781, 1780.8475341796875), (107.08631896972656, 3594.0302734375), (121.02881622314453, 47304.12890625), (121.06558227539062, 1702.4200439453125), (123.96453857421875, 3918.054931640625), (124.96782684326172, 4130.77001953125), (148.11297607421875, 1769.8299560546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WSMQKESQZFQMFW-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.01776321619e-06,"d":"9.02E-06"},"WSMQKESQZFQMFW-UHFFFAOYSA-N",136805,"CHEBI:74739","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74739","A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 5 and 3 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"5-Methyl-1H-pyrazole-3-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N",0,1,0,9822,"http://pubchem.ncbi.nlm.nih.gov/compound/9822","chebi","5-Methyl-1H-pyrazole-3-carboxylic acid///402-61-9///3-methyl-1H-pyrazole-5-carboxylic acid///696-22-0///5-METHYLPYRAZOLE-3-CARBOXYLIC ACID///3-Methylpyrazole-5-carboxylic acid///5-Methyl-2H-pyrazole-3-carboxylic acid///5-methylpyrazole-3-carboxylicacid///Pyrazole-3-carboxylic acid, 5-methyl-///1H-Pyrazole-3-carboxylicacid, 5-methyl-///CHEMBL391574///CHEBI:74739///WSMQKESQZFQMFW-UHFFFAOYSA-N///5-Methyl-2H-pyrazole-3-carboxylicacid///BRN 0002906///3-METHYL-1H-PYRAZOLE-5-CARBOXYLICACID///U 19425///F2120-0002///644927_ALDRICH///InChI=1/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9///PubChem7842///AC1L1TWG///AC1Q5UGY///5-methyl-3-carboxyl-pyrazole///KSC236G1N///SCHEMBL220072///AC1Q2H92///ARONIS001555///UNII-U71778T48T///CTK1D6316///CTK8D4155///3-Carboxy-5-methyl-1H-pyrazole///NSC1408///BB_SC-1241///3-Methyl-5-Pyrazolecarboxylic Acid///ACN-P001119///ACT03800///ALBB-006653///NSC-1408///ZINC3982495///ANW-50811///AR-1G0261///BBL008120///BDBM50211362///CL3431///HTS000463///MFCD00090754///MFCD00462235///SBB019482///STK012600",null,136805,"CHEBI:74739","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74739","A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 5 and 3 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"5-Methyl-1H-pyrazole-3-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N",0,1,0,9822,"http://pubchem.ncbi.nlm.nih.gov/compound/9822","chebi","5-Methyl-1H-pyrazole-3-carboxylic acid///402-61-9///3-methyl-1H-pyrazole-5-carboxylic acid///696-22-0///5-METHYLPYRAZOLE-3-CARBOXYLIC ACID///3-Methylpyrazole-5-carboxylic acid///5-Methyl-2H-pyrazole-3-carboxylic acid///5-methylpyrazole-3-carboxylicacid///Pyrazole-3-carboxylic acid, 5-methyl-///1H-Pyrazole-3-carboxylicacid, 5-methyl-///CHEMBL391574///CHEBI:74739///WSMQKESQZFQMFW-UHFFFAOYSA-N///5-Methyl-2H-pyrazole-3-carboxylicacid///BRN 0002906///3-METHYL-1H-PYRAZOLE-5-CARBOXYLICACID///U 19425///F2120-0002///644927_ALDRICH///InChI=1/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9///PubChem7842///AC1L1TWG///AC1Q5UGY///5-methyl-3-carboxyl-pyrazole///KSC236G1N///SCHEMBL220072///AC1Q2H92///ARONIS001555///UNII-U71778T48T///CTK1D6316///CTK8D4155///3-Carboxy-5-methyl-1H-pyrazole///NSC1408///BB_SC-1241///3-Methyl-5-Pyrazolecarboxylic Acid///ACN-P001119///ACT03800///ALBB-006653///NSC-1408///ZINC3982495///ANW-50811///AR-1G0261///BBL008120///BDBM50211362///CL3431///HTS000463///MFCD00090754///MFCD00462235///SBB019482///STK012600",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7019236,3346332.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.852687835693359, 1408.21533203125), (54.851406097412109, 1295.4525146484375), (55.018634796142578, 5815.9287109375), (59.103420257568359, 1641.136474609375), (65.039482116699219, 24497.892578125), (76.569725036621094, 1451.995361328125), (79.952667236328125, 1596.823486328125), (85.621734619140625, 1542.45849609375), (86.007156372070312, 1726.6829833984375), (88.039680480957031, 2233.23876953125), (91.055366516113281, 1944.9161376953125), (93.034065246582031, 11137.56640625), (93.070449829101562, 3846.22412109375), (97.514785766601562, 2816.265625), (98.036865234375, 3377.2841796875), (105.03355407714844, 2483.0712890625), (108.41596221923828, 1667.4652099609375), (111.04409790039062, 2535.541748046875), (121.02880859375, 120447.46875), (121.03936767578125, 6829.55908203125), (122.03236389160156, 1917.726318359375), (131.04940795898438, 8218.6982421875), (140.95222473144531, 2175.00830078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_LGRFSURHDFAFJT-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0154892006083,"LGRFSURHDFAFJT-UHFFFAOYSA-N",67476,"CHEBI:36605","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36605","The cyclic dicarboxylic anhydride that is the anhydride of phthalic acid.","C8H4O3",{"$nulls":3},"InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",{"$nulls":6},148.016043988,"PHTHALIC ANHYDRIDE","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",0,1,0,6811,"http://pubchem.ncbi.nlm.nih.gov/compound/6811","chebi///wikidata","PHTHALIC ANHYDRIDE///Isobenzofuran-1,3-dione///1,3-Isobenzofurandione///85-44-9///1,3-Dioxophthalan///1,3-Phthalandione///2-Benzofuran-1,3-dione///Phthalsaeureanhydrid///Phthalic acid anhydride///o-Phthalic acid anhydride///Phthalandione///Retarder esen///Retarder AK///Retarder PD///Vulkalent B/C///ESEN///1,2-Benzenedicarboxylic acid anhydride///Anidride ftalica///Ftaalzuuranhydride///Ftalowy bezwodnik///Anhydride phtalique///1,2-Benzenedicarboxylic anhydride///Ftalanhydrid///phtalic anhydride///Vulkalent B///NCI-C03601///Wiltrol P///RCRA waste number U190///TGL 6525///Ftalanhydrid [Czech]///CHEBI:36605///Anhydrid kyseliny ftalove///NSC 10431///Ftaalzuuranhydride [Dutch]///RCRA waste no. U190///UNII-UVL263I5BJ///1,3-dihydro-2-benzofuran-1,3-dione///Anidride ftalica [Italian]///Ftalowy bezwodnik [Polish]///Phthalic anhydride (molten)///Anhydride phtalique [French]///Isobenzofuran, 1,3-dihydro-1,3-dioxo-///Phthalsaeureanhydrid [German]///CCRIS 519///1,3-Isobenzofurandione,oxidized///HSDB 4012///Anhydrid kyseliny ftalove [Czech]///LGRFSURHDFAFJT-UHFFFAOYSA-N///EINECS 201-607-5///UN2214",null,67476,"CHEBI:36605","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36605","The cyclic dicarboxylic anhydride that is the anhydride of phthalic acid.","C8H4O3",{"$nulls":3},"InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",{"$nulls":6},148.016043988,"PHTHALIC ANHYDRIDE","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",0,1,0,6811,"http://pubchem.ncbi.nlm.nih.gov/compound/6811","chebi///wikidata","PHTHALIC ANHYDRIDE///Isobenzofuran-1,3-dione///1,3-Isobenzofurandione///85-44-9///1,3-Dioxophthalan///1,3-Phthalandione///2-Benzofuran-1,3-dione///Phthalsaeureanhydrid///Phthalic acid anhydride///o-Phthalic acid anhydride///Phthalandione///Retarder esen///Retarder AK///Retarder PD///Vulkalent B/C///ESEN///1,2-Benzenedicarboxylic acid anhydride///Anidride ftalica///Ftaalzuuranhydride///Ftalowy bezwodnik///Anhydride phtalique///1,2-Benzenedicarboxylic anhydride///Ftalanhydrid///phtalic anhydride///Vulkalent B///NCI-C03601///Wiltrol P///RCRA waste number U190///TGL 6525///Ftalanhydrid [Czech]///CHEBI:36605///Anhydrid kyseliny ftalove///NSC 10431///Ftaalzuuranhydride [Dutch]///RCRA waste no. U190///UNII-UVL263I5BJ///1,3-dihydro-2-benzofuran-1,3-dione///Anidride ftalica [Italian]///Ftalowy bezwodnik [Polish]///Phthalic anhydride (molten)///Anhydride phtalique [French]///Isobenzofuran, 1,3-dihydro-1,3-dioxo-///Phthalsaeureanhydrid [German]///CCRIS 519///1,3-Isobenzofurandione,oxidized///HSDB 4012///Anhydrid kyseliny ftalove [Czech]///LGRFSURHDFAFJT-UHFFFAOYSA-N///EINECS 201-607-5///UN2214",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7019236,3346332.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.852687835693359, 1408.21533203125), (54.851406097412109, 1295.4525146484375), (55.018634796142578, 5815.9287109375), (59.103420257568359, 1641.136474609375), (65.039482116699219, 24497.892578125), (76.569725036621094, 1451.995361328125), (79.952667236328125, 1596.823486328125), (85.621734619140625, 1542.45849609375), (86.007156372070312, 1726.6829833984375), (88.039680480957031, 2233.23876953125), (91.055366516113281, 1944.9161376953125), (93.034065246582031, 11137.56640625), (93.070449829101562, 3846.22412109375), (97.514785766601562, 2816.265625), (98.036865234375, 3377.2841796875), (105.03355407714844, 2483.0712890625), (108.41596221923828, 1667.4652099609375), (111.04409790039062, 2535.541748046875), (121.02880859375, 120447.46875), (121.03936767578125, 6829.55908203125), (122.03236389160156, 1917.726318359375), (131.04940795898438, 8218.6982421875), (140.95222473144531, 2175.00830078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SXFSQZDSUWACKX-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000805120045151,"SXFSQZDSUWACKX-UHFFFAOYSA-N",117219,"CHEBI:16723///CHEBI:33574","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16723///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33574","A 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase.///The 2-oxo monocarboxylic acid anion derived from 4-methylthio-2-oxobutanoic acid. The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase.","C5H8O3S","HMDB01553","http://www.hmdb.ca/metabolites/HMDB01553",null,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",null,"C01180","http://www.genome.jp/dbget-bin/www_bget?C01180","LMFA01060170","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060170","CPD-479",148.019415116,"4-Methylthio-2-oxobutanoic acid","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",0,1,0,473,"http://pubchem.ncbi.nlm.nih.gov/compound/473","chebi///lipidmaps///metacyc///hmdb","4-Methylthio-2-oxobutanoic acid///4-methylthio-2-oxobutanoate///2-keto-4-methylthiobutyric acid///Methylthiobutyric acid///2-oxo-4-methylthiobutanoate///KMTB///ketomethiobutyric acid///2-oxo-4-methylthiobutanoic acid///583-92-6///alpha-Oxo-gamma-methylthiobutyric acid///4-(Methylsulfanyl)-2-oxobutanoic acid///Butanoic acid, 4-(methylthio)-2-oxo-///4-methylthio-2-ketobutanoate///2-oxo-4-methylthio-butanoic acid///2-oxomethionine///alpha-Oxomethionine///alpha-Ketomethionine///KMT///2-Ketothiomethylbutyric acid///gamma-Methiol-keto-butyric acid///S-Methyl-alpha-ketobutyric acid///2-Oxo-4-thiomethylbutyric acid///4-Methylthio-2-ketobutyric acid///2-Keto-4-methylthiobutanoic acid///4-(Methylthio)-2-oxobutanoic acid///AC1Q5RHU///AC1L19BD///alpha-Keto-methiolbutyric acid///SCHEMBL126896///CHEBI:33574///CTK5A8242///HMDB01553///4-Methylthio-2-ketobutanoic acid///SXFSQZDSUWACKX-UHFFFAOYSA-N///2-oxo-4-(methylthio)butyric acid///4-(Methylthio)-2-oxobutyric acid///BDBM154571///4-Methylmercapto-2-oxobutyric acid///4-methylsulfanyl-2-oxo-butanoicacid///4-methylsulfanyl-2-oxobutanoic acid///ZINC1532883///4-(methylthio)-2-oxo-butanoic acid///AR-1I1082///Butanoic acid, 4-methylthio-2-oxo-///LMFA01060170///UNII-286060413U///4-methylsulfanyl-2-oxo-butanoic acid///AKOS006222790///Butanoic acid,4-(methylthio)-2-oxo-///Butyric acid, 4-(methylthio)-2-oxo-",null,117219,"CHEBI:16723///CHEBI:33574","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16723///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33574","A 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase.///The 2-oxo monocarboxylic acid anion derived from 4-methylthio-2-oxobutanoic acid. The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase.","C5H8O3S","HMDB01553","http://www.hmdb.ca/metabolites/HMDB01553",null,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",null,"C01180","http://www.genome.jp/dbget-bin/www_bget?C01180","LMFA01060170","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060170","CPD-479",148.019415116,"4-Methylthio-2-oxobutanoic acid","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",0,1,0,473,"http://pubchem.ncbi.nlm.nih.gov/compound/473","chebi///lipidmaps///metacyc///hmdb","4-Methylthio-2-oxobutanoic acid///4-methylthio-2-oxobutanoate///2-keto-4-methylthiobutyric acid///Methylthiobutyric acid///2-oxo-4-methylthiobutanoate///KMTB///ketomethiobutyric acid///2-oxo-4-methylthiobutanoic acid///583-92-6///alpha-Oxo-gamma-methylthiobutyric acid///4-(Methylsulfanyl)-2-oxobutanoic acid///Butanoic acid, 4-(methylthio)-2-oxo-///4-methylthio-2-ketobutanoate///2-oxo-4-methylthio-butanoic acid///2-oxomethionine///alpha-Oxomethionine///alpha-Ketomethionine///KMT///2-Ketothiomethylbutyric acid///gamma-Methiol-keto-butyric acid///S-Methyl-alpha-ketobutyric acid///2-Oxo-4-thiomethylbutyric acid///4-Methylthio-2-ketobutyric acid///2-Keto-4-methylthiobutanoic acid///4-(Methylthio)-2-oxobutanoic acid///AC1Q5RHU///AC1L19BD///alpha-Keto-methiolbutyric acid///SCHEMBL126896///CHEBI:33574///CTK5A8242///HMDB01553///4-Methylthio-2-ketobutanoic acid///SXFSQZDSUWACKX-UHFFFAOYSA-N///2-oxo-4-(methylthio)butyric acid///4-(Methylthio)-2-oxobutyric acid///BDBM154571///4-Methylmercapto-2-oxobutyric acid///4-methylsulfanyl-2-oxo-butanoicacid///4-methylsulfanyl-2-oxobutanoic acid///ZINC1532883///4-(methylthio)-2-oxo-butanoic acid///AR-1I1082///Butanoic acid, 4-methylthio-2-oxo-///LMFA01060170///UNII-286060413U///4-methylsulfanyl-2-oxo-butanoic acid///AKOS006222790///Butanoic acid,4-(methylthio)-2-oxo-///Butyric acid, 4-(methylthio)-2-oxo-",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7019236,3346332.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.852687835693359, 1408.21533203125), (54.851406097412109, 1295.4525146484375), (55.018634796142578, 5815.9287109375), (59.103420257568359, 1641.136474609375), (65.039482116699219, 24497.892578125), (76.569725036621094, 1451.995361328125), (79.952667236328125, 1596.823486328125), (85.621734619140625, 1542.45849609375), (86.007156372070312, 1726.6829833984375), (88.039680480957031, 2233.23876953125), (91.055366516113281, 1944.9161376953125), (93.034065246582031, 11137.56640625), (93.070449829101562, 3846.22412109375), (97.514785766601562, 2816.265625), (98.036865234375, 3377.2841796875), (105.03355407714844, 2483.0712890625), (108.41596221923828, 1667.4652099609375), (111.04409790039062, 2535.541748046875), (121.02880859375, 120447.46875), (121.03936767578125, 6829.55908203125), (122.03236389160156, 1917.726318359375), (131.04940795898438, 8218.6982421875), (140.95222473144531, 2175.00830078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_FUHQFAMVYDIUKL-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000140587622034,"FUHQFAMVYDIUKL-UHFFFAOYSA-N",31746,{"$nulls":3},"C2H4N4O4",{"$nulls":3},"InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N",{"$nulls":6},148.023254608,"1,1-Diamino-2,2-dinitroethylene","InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N","InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N",0,1,0,536770,"http://pubchem.ncbi.nlm.nih.gov/compound/536770","wikidata","1,1-Diamino-2,2-dinitroethylene///FOX-7///dade///2,2-dinitroethene-1,1-diamine///FOX7///UNII-3B2KYV7C3F///145250-81-3///FUHQFAMVYDIUKL-UHFFFAOYSA-N///ST038194///ZERO/001524///DADNE///AC1LBJB7///dinitroethene-1,1-diamine///3B2KYV7C3F///Ex050///SCHEMBL719016///AC1Q28F7///1,1-diamino-2,2-dinitroethene///2,2-Dinitro-1,1-ethenediamine///AR-1I3445///SBB012622///STK765190///ZINC19324383///2,2-Dinitro-1,1-ethylenediamine #///Ethene-1,1-diamine, 2,2-dinitro-///AKOS005616385///MCULE-7753479372///OR039784///OR221860///TL8001000///3B1-001371",null,31746,{"$nulls":3},"C2H4N4O4",{"$nulls":3},"InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N",{"$nulls":6},148.023254608,"1,1-Diamino-2,2-dinitroethylene","InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N","InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N",0,1,0,536770,"http://pubchem.ncbi.nlm.nih.gov/compound/536770","wikidata","1,1-Diamino-2,2-dinitroethylene///FOX-7///dade///2,2-dinitroethene-1,1-diamine///FOX7///UNII-3B2KYV7C3F///145250-81-3///FUHQFAMVYDIUKL-UHFFFAOYSA-N///ST038194///ZERO/001524///DADNE///AC1LBJB7///dinitroethene-1,1-diamine///3B2KYV7C3F///Ex050///SCHEMBL719016///AC1Q28F7///1,1-diamino-2,2-dinitroethene///2,2-Dinitro-1,1-ethenediamine///AR-1I3445///SBB012622///STK765190///ZINC19324383///2,2-Dinitro-1,1-ethylenediamine #///Ethene-1,1-diamine, 2,2-dinitro-///AKOS005616385///MCULE-7753479372///OR039784///OR221860///TL8001000///3B1-001371",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7019236,3346332.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.852687835693359, 1408.21533203125), (54.851406097412109, 1295.4525146484375), (55.018634796142578, 5815.9287109375), (59.103420257568359, 1641.136474609375), (65.039482116699219, 24497.892578125), (76.569725036621094, 1451.995361328125), (79.952667236328125, 1596.823486328125), (85.621734619140625, 1542.45849609375), (86.007156372070312, 1726.6829833984375), (88.039680480957031, 2233.23876953125), (91.055366516113281, 1944.9161376953125), (93.034065246582031, 11137.56640625), (93.070449829101562, 3846.22412109375), (97.514785766601562, 2816.265625), (98.036865234375, 3377.2841796875), (105.03355407714844, 2483.0712890625), (108.41596221923828, 1667.4652099609375), (111.04409790039062, 2535.541748046875), (121.02880859375, 120447.46875), (121.03936767578125, 6829.55908203125), (122.03236389160156, 1917.726318359375), (131.04940795898438, 8218.6982421875), (140.95222473144531, 2175.00830078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RIYPSXBGLXRZNJ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00018269831908,"RIYPSXBGLXRZNJ-UHFFFAOYSA-N",107039,{"$nulls":3},"C3H8FO2P",{"$nulls":3},"InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",{"$nulls":6},126.024594346,"Ethyl methylphosphonofluoridate","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",0,1,0,160541,"http://pubchem.ncbi.nlm.nih.gov/compound/160541","wikidata","Ethyl methylphosphonofluoridate///Phoshonofluoridic acid, methyl-, ethyl ester///673-97-2///AC1L4NSX///AC1Q4OW0///Ethyl methyl phosphonofluoridate///SCHEMBL4811097///Methylethoxyfluorophosphine oxide///o-ethyl methylphosphonofluoridate///CTK5C6119///Ethyl methylphosphonofluoridoate #///RIYPSXBGLXRZNJ-UHFFFAOYSA-N///AR-1I9803///AR-1I9804///1-[fluoro(methyl)phosphoryl]oxyethane///AKOS006275979///OR325060///Phosphonofluoridic acid, methyl-, ethyl ester///Phosphonofluoridicacid, P-methyl-, ethyl ester///METHYLPHOSPHONIC ACID ETHYL ESTER FLUORIDE///Phosphonofluoridic acid, P-methyl-, ethyl ester///Methylphoshonic acid, fluoroanhydride-, ethyl ester",null,107039,{"$nulls":3},"C3H8FO2P",{"$nulls":3},"InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",{"$nulls":6},126.024594346,"Ethyl methylphosphonofluoridate","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",0,1,0,160541,"http://pubchem.ncbi.nlm.nih.gov/compound/160541","wikidata","Ethyl methylphosphonofluoridate///Phoshonofluoridic acid, methyl-, ethyl ester///673-97-2///AC1L4NSX///AC1Q4OW0///Ethyl methyl phosphonofluoridate///SCHEMBL4811097///Methylethoxyfluorophosphine oxide///o-ethyl methylphosphonofluoridate///CTK5C6119///Ethyl methylphosphonofluoridoate #///RIYPSXBGLXRZNJ-UHFFFAOYSA-N///AR-1I9803///AR-1I9804///1-[fluoro(methyl)phosphoryl]oxyethane///AKOS006275979///OR325060///Phosphonofluoridic acid, methyl-, ethyl ester///Phosphonofluoridicacid, P-methyl-, ethyl ester///METHYLPHOSPHONIC ACID ETHYL ESTER FLUORIDE///Phosphonofluoridic acid, P-methyl-, ethyl ester///Methylphoshonic acid, fluoroanhydride-, ethyl ester",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7019236,3346332.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.852687835693359, 1408.21533203125), (54.851406097412109, 1295.4525146484375), (55.018634796142578, 5815.9287109375), (59.103420257568359, 1641.136474609375), (65.039482116699219, 24497.892578125), (76.569725036621094, 1451.995361328125), (79.952667236328125, 1596.823486328125), (85.621734619140625, 1542.45849609375), (86.007156372070312, 1726.6829833984375), (88.039680480957031, 2233.23876953125), (91.055366516113281, 1944.9161376953125), (93.034065246582031, 11137.56640625), (93.070449829101562, 3846.22412109375), (97.514785766601562, 2816.265625), (98.036865234375, 3377.2841796875), (105.03355407714844, 2483.0712890625), (108.41596221923828, 1667.4652099609375), (111.04409790039062, 2535.541748046875), (121.02880859375, 120447.46875), (121.03936767578125, 6829.55908203125), (122.03236389160156, 1917.726318359375), (131.04940795898438, 8218.6982421875), (140.95222473144531, 2175.00830078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KBPBOWBQRUXMFV-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.146937841E-4,"KBPBOWBQRUXMFV-UHFFFAOYSA-N",59822,{"$nulls":3},"C5H6N2S","HMDB33152","http://www.hmdb.ca/metabolites/HMDB33152",null,"InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",{"$nulls":6},126.025169192,"2-(Methylthio)pyrazine","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",0,1,0,519907,"http://pubchem.ncbi.nlm.nih.gov/compound/519907","hmdb","2-(Methylthio)pyrazine///2-Methylthiopyrazine///21948-70-9///Pyrazine, (methylthio)-///Methyl pyrazinyl sulfide///2-(Methylsulfanyl)pyrazine///(Methylthio)pyrazine///2-methylsulfanylpyrazine///Pyrazinyl methyl sulfide///2-Methylsulfanyl-pyrazine///Pyrazine, 2-(methylthio)-///UNII-R1C97E3A4F///KBPBOWBQRUXMFV-UHFFFAOYSA-N///ST51016189///ZINC00156980///2-methylthio pyrazine///PubChem8604///pyrazinylmethyl sulfide///AC1LATAZ///ACMC-1CBWJ///2-(methylmercapto)pyrazine///DSSTox_CID_27491///DSSTox_RID_82379///DSSTox_GSID_47491///KSC497E2P///CHEMBL94743///W323101_ALDRICH///R1C97E3A4F///SCHEMBL1617422///Jsp004457///CTK3J7227///ZINC156980///ACT01756///Tox21_302534///ANW-24636///CM0172///AKOS006221647///AM84779///MCULE-8176474573///TRA-0183728///NCGC00256645-01///AJ-13930///AK-41535///AN-17895///BR-41535///CJ-01567///HE000458///KB-66992///L313///ZB006497///CAS-21948-70-9///DB-045731///ST2404506///TR-010293///FT-0608839///M1821///S-1938///A815774///I09-0076///Q-100274",null,59822,{"$nulls":3},"C5H6N2S","HMDB33152","http://www.hmdb.ca/metabolites/HMDB33152",null,"InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",{"$nulls":6},126.025169192,"2-(Methylthio)pyrazine","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",0,1,0,519907,"http://pubchem.ncbi.nlm.nih.gov/compound/519907","hmdb","2-(Methylthio)pyrazine///2-Methylthiopyrazine///21948-70-9///Pyrazine, (methylthio)-///Methyl pyrazinyl sulfide///2-(Methylsulfanyl)pyrazine///(Methylthio)pyrazine///2-methylsulfanylpyrazine///Pyrazinyl methyl sulfide///2-Methylsulfanyl-pyrazine///Pyrazine, 2-(methylthio)-///UNII-R1C97E3A4F///KBPBOWBQRUXMFV-UHFFFAOYSA-N///ST51016189///ZINC00156980///2-methylthio pyrazine///PubChem8604///pyrazinylmethyl sulfide///AC1LATAZ///ACMC-1CBWJ///2-(methylmercapto)pyrazine///DSSTox_CID_27491///DSSTox_RID_82379///DSSTox_GSID_47491///KSC497E2P///CHEMBL94743///W323101_ALDRICH///R1C97E3A4F///SCHEMBL1617422///Jsp004457///CTK3J7227///ZINC156980///ACT01756///Tox21_302534///ANW-24636///CM0172///AKOS006221647///AM84779///MCULE-8176474573///TRA-0183728///NCGC00256645-01///AJ-13930///AK-41535///AN-17895///BR-41535///CJ-01567///HE000458///KB-66992///L313///ZB006497///CAS-21948-70-9///DB-045731///ST2404506///TR-010293///FT-0608839///M1821///S-1938///A815774///I09-0076///Q-100274",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7019236,3346332.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.852687835693359, 1408.21533203125), (54.851406097412109, 1295.4525146484375), (55.018634796142578, 5815.9287109375), (59.103420257568359, 1641.136474609375), (65.039482116699219, 24497.892578125), (76.569725036621094, 1451.995361328125), (79.952667236328125, 1596.823486328125), (85.621734619140625, 1542.45849609375), (86.007156372070312, 1726.6829833984375), (88.039680480957031, 2233.23876953125), (91.055366516113281, 1944.9161376953125), (93.034065246582031, 11137.56640625), (93.070449829101562, 3846.22412109375), (97.514785766601562, 2816.265625), (98.036865234375, 3377.2841796875), (105.03355407714844, 2483.0712890625), (108.41596221923828, 1667.4652099609375), (111.04409790039062, 2535.541748046875), (121.02880859375, 120447.46875), (121.03936767578125, 6829.55908203125), (122.03236389160156, 1917.726318359375), (131.04940795898438, 8218.6982421875), (140.95222473144531, 2175.00830078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VQFGDOHENLRPFB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.95176089707E-4,"VQFGDOHENLRPFB-UHFFFAOYSA-N",129889,{"$nulls":3},"C5H6N2S","HMDB36186","http://www.hmdb.ca/metabolites/HMDB36186",null,"InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N",{"$nulls":6},126.025169192,"2-Mercaptomethylpyrazine","InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N","InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N",0,1,0,62145,"http://pubchem.ncbi.nlm.nih.gov/compound/62145","hmdb","2-Mercaptomethylpyrazine///59021-02-2///pyrazin-2-ylmethanethiol///Pyrazinemethanethiol///2-Pyrazinemethanethiol///Pyrazinylmethyl mercaptan///UNII-CUV3XV379F///BRN 0878425///Pyrazine, 2-mercaptomethyl-///FEMA No. 3299///2-(mercaptomethyl)pyrazine///2-pyrazinylmethanethiol///AC1L1WKM///CUV3XV379F///MERCAPTOMETHYL PYRAZINE///SCHEMBL1325918///CTK1G9452///ZINC8100931///QC-277///ZINC08100931///AKOS006271823///AK341939///AN-39667///HE029129///HE287891///HE357013///R549///KB-173424///LS-127616///TC-020280///FT-0655797///A832113///I14-1049",null,129889,{"$nulls":3},"C5H6N2S","HMDB36186","http://www.hmdb.ca/metabolites/HMDB36186",null,"InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N",{"$nulls":6},126.025169192,"2-Mercaptomethylpyrazine","InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N","InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N",0,1,0,62145,"http://pubchem.ncbi.nlm.nih.gov/compound/62145","hmdb","2-Mercaptomethylpyrazine///59021-02-2///pyrazin-2-ylmethanethiol///Pyrazinemethanethiol///2-Pyrazinemethanethiol///Pyrazinylmethyl mercaptan///UNII-CUV3XV379F///BRN 0878425///Pyrazine, 2-mercaptomethyl-///FEMA No. 3299///2-(mercaptomethyl)pyrazine///2-pyrazinylmethanethiol///AC1L1WKM///CUV3XV379F///MERCAPTOMETHYL PYRAZINE///SCHEMBL1325918///CTK1G9452///ZINC8100931///QC-277///ZINC08100931///AKOS006271823///AK341939///AN-39667///HE029129///HE287891///HE357013///R549///KB-173424///LS-127616///TC-020280///FT-0655797///A832113///I14-1049",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7019236,3346332.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.852687835693359, 1408.21533203125), (54.851406097412109, 1295.4525146484375), (55.018634796142578, 5815.9287109375), (59.103420257568359, 1641.136474609375), (65.039482116699219, 24497.892578125), (76.569725036621094, 1451.995361328125), (79.952667236328125, 1596.823486328125), (85.621734619140625, 1542.45849609375), (86.007156372070312, 1726.6829833984375), (88.039680480957031, 2233.23876953125), (91.055366516113281, 1944.9161376953125), (93.034065246582031, 11137.56640625), (93.070449829101562, 3846.22412109375), (97.514785766601562, 2816.265625), (98.036865234375, 3377.2841796875), (105.03355407714844, 2483.0712890625), (108.41596221923828, 1667.4652099609375), (111.04409790039062, 2535.541748046875), (121.02880859375, 120447.46875), (121.03936767578125, 6829.55908203125), (122.03236389160156, 1917.726318359375), (131.04940795898438, 8218.6982421875), (140.95222473144531, 2175.00830078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DLEGDLSLRSOURQ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.00225147234e-05,"d":"4.00E-05"},"DLEGDLSLRSOURQ-UHFFFAOYSA-N",23075,{"$nulls":3},"C4H5F3O",{"$nulls":3},"InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",{"$nulls":6},126.02924944,"FLUROXENE","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",0,1,0,9844,"http://pubchem.ncbi.nlm.nih.gov/compound/9844","wikidata","FLUROXENE///2,2,2-Trifluoroethyl vinyl ether///406-90-6///(2,2,2-Trifluoroethoxy)ethene///Fluoromar///Flurossene [DCIT]///Fluroxenum [INN-Latin]///Ethene, (2,2,2-trifluoroethoxy)-///Fluroxeno [INN-Spanish]///UNII-FO7JHA3G03///C4H5F3O///2-ethenoxy-1,1,1-trifluoroethane///Fluroxene [Anaesthetics, volatile]///EINECS 206-977-1///Ether, 2,2,2-trifluoroethyl vinyl///BRN 1745876///Flurossene///Fluroxenum///Fluroxeno///Fluoromar (TN)///Fluroxene (USAN)///ACMC-1AFWH///Fluroxene [USAN:INN]///AC1L1TYA///Fluroxene [USAN:INN:NF]///FO7JHA3G03///SCHEMBL60167///AC1Q4K88///CHEMBL141446///CTK4I3570///(2,2,2-Trifluoroethoxy)ethylene///DLEGDLSLRSOURQ-UHFFFAOYSA-N///HMS3264D10///KST-1A4827///Pharmakon1600-01506162///2,2,2-trifluoro-1-vinyloxyethane///Ethene,(2,2,2-trifluoroethoxy)-///HY-B1163///ZINC2040641///AR-1A1815///NSC760364///PC4526///SBB085620///ZINC02040641///AKOS009159362///2,2,2-TRIFLUOROETHYLVINYLETHER///CCG-213622///CS-4763///NSC-760364///2-ethenoxy-1,1,1-tris(fluoranyl)ethane///CJ-32404///KB-16190///LS-67893///OR022963///OR168230///TC-171524///FT-0609045///X2021///D04237///A825240///I14-90534",null,23075,{"$nulls":3},"C4H5F3O",{"$nulls":3},"InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",{"$nulls":6},126.02924944,"FLUROXENE","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",0,1,0,9844,"http://pubchem.ncbi.nlm.nih.gov/compound/9844","wikidata","FLUROXENE///2,2,2-Trifluoroethyl vinyl ether///406-90-6///(2,2,2-Trifluoroethoxy)ethene///Fluoromar///Flurossene [DCIT]///Fluroxenum [INN-Latin]///Ethene, (2,2,2-trifluoroethoxy)-///Fluroxeno [INN-Spanish]///UNII-FO7JHA3G03///C4H5F3O///2-ethenoxy-1,1,1-trifluoroethane///Fluroxene [Anaesthetics, volatile]///EINECS 206-977-1///Ether, 2,2,2-trifluoroethyl vinyl///BRN 1745876///Flurossene///Fluroxenum///Fluroxeno///Fluoromar (TN)///Fluroxene (USAN)///ACMC-1AFWH///Fluroxene [USAN:INN]///AC1L1TYA///Fluroxene [USAN:INN:NF]///FO7JHA3G03///SCHEMBL60167///AC1Q4K88///CHEMBL141446///CTK4I3570///(2,2,2-Trifluoroethoxy)ethylene///DLEGDLSLRSOURQ-UHFFFAOYSA-N///HMS3264D10///KST-1A4827///Pharmakon1600-01506162///2,2,2-trifluoro-1-vinyloxyethane///Ethene,(2,2,2-trifluoroethoxy)-///HY-B1163///ZINC2040641///AR-1A1815///NSC760364///PC4526///SBB085620///ZINC02040641///AKOS009159362///2,2,2-TRIFLUOROETHYLVINYLETHER///CCG-213622///CS-4763///NSC-760364///2-ethenoxy-1,1,1-tris(fluoranyl)ethane///CJ-32404///KB-16190///LS-67893///OR022963///OR168230///TC-171524///FT-0609045///X2021///D04237///A825240///I14-90534",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7019236,3346332.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.852687835693359, 1408.21533203125), (54.851406097412109, 1295.4525146484375), (55.018634796142578, 5815.9287109375), (59.103420257568359, 1641.136474609375), (65.039482116699219, 24497.892578125), (76.569725036621094, 1451.995361328125), (79.952667236328125, 1596.823486328125), (85.621734619140625, 1542.45849609375), (86.007156372070312, 1726.6829833984375), (88.039680480957031, 2233.23876953125), (91.055366516113281, 1944.9161376953125), (93.034065246582031, 11137.56640625), (93.070449829101562, 3846.22412109375), (97.514785766601562, 2816.265625), (98.036865234375, 3377.2841796875), (105.03355407714844, 2483.0712890625), (108.41596221923828, 1667.4652099609375), (111.04409790039062, 2535.541748046875), (121.02880859375, 120447.46875), (121.03936767578125, 6829.55908203125), (122.03236389160156, 1917.726318359375), (131.04940795898438, 8218.6982421875), (140.95222473144531, 2175.00830078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RFTMILUWMDIPHH-NSCUHMNNSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00644136424684,"RFTMILUWMDIPHH-NSCUHMNNSA-N",106315,{"$nulls":3},"C6H6O3","HMDB32651","http://www.hmdb.ca/metabolites/HMDB32651",null,"InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",{"$nulls":6},126.031694052,"3-Hexenal,2,5-dioxo-","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3","RFTMILUWMDIPHH-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",0,1,0,13433797,"http://pubchem.ncbi.nlm.nih.gov/compound/13433797","hmdb","3-Hexenal,2,5-dioxo-///2,5-Dioxo-3-hexenal///ZINC15121707///AKOS022633191",null,106315,{"$nulls":3},"C6H6O3","HMDB32651","http://www.hmdb.ca/metabolites/HMDB32651",null,"InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",{"$nulls":6},126.031694052,"3-Hexenal,2,5-dioxo-","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3","RFTMILUWMDIPHH-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",0,1,0,13433797,"http://pubchem.ncbi.nlm.nih.gov/compound/13433797","hmdb","3-Hexenal,2,5-dioxo-///2,5-Dioxo-3-hexenal///ZINC15121707///AKOS022633191",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7019236,3346332.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.852687835693359, 1408.21533203125), (54.851406097412109, 1295.4525146484375), (55.018634796142578, 5815.9287109375), (59.103420257568359, 1641.136474609375), (65.039482116699219, 24497.892578125), (76.569725036621094, 1451.995361328125), (79.952667236328125, 1596.823486328125), (85.621734619140625, 1542.45849609375), (86.007156372070312, 1726.6829833984375), (88.039680480957031, 2233.23876953125), (91.055366516113281, 1944.9161376953125), (93.034065246582031, 11137.56640625), (93.070449829101562, 3846.22412109375), (97.514785766601562, 2816.265625), (98.036865234375, 3377.2841796875), (105.03355407714844, 2483.0712890625), (108.41596221923828, 1667.4652099609375), (111.04409790039062, 2535.541748046875), (121.02880859375, 120447.46875), (121.03936767578125, 6829.55908203125), (122.03236389160156, 1917.726318359375), (131.04940795898438, 8218.6982421875), (140.95222473144531, 2175.00830078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RQZSMDBBVOOYQY-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",6.81073188909E-3,"RQZSMDBBVOOYQY-UHFFFAOYSA-N",165361,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-2-4-3-5(7)9-6(4)8/h2-3,5,7H,1H2","RQZSMDBBVOOYQY-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c1-2-4-3-5(7)9-6(4)8/h2-3,5,7H,1H2","RQZSMDBBVOOYQY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-2-4-3-5(7)9-6(4)8/h2-3,5,7H,1H2","RQZSMDBBVOOYQY-UHFFFAOYSA-N",0,0,0,{"$nulls":5},165361,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-2-4-3-5(7)9-6(4)8/h2-3,5,7H,1H2","RQZSMDBBVOOYQY-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c1-2-4-3-5(7)9-6(4)8/h2-3,5,7H,1H2","RQZSMDBBVOOYQY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-2-4-3-5(7)9-6(4)8/h2-3,5,7H,1H2","RQZSMDBBVOOYQY-UHFFFAOYSA-N",0,0,0,{"$nulls":5},349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
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","C6H6O3","HMDB30776","http://www.hmdb.ca/metabolites/HMDB30776",null,"InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N",null,"C11918","http://www.genome.jp/dbget-bin/www_bget?C11918",null,null,"CPD-15508",126.031694052,"MALTOL","InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N",0,1,0,8369,"http://pubchem.ncbi.nlm.nih.gov/compound/8369","chebi///wikidata///metacyc///hmdb","MALTOL///3-Hydroxy-2-methyl-4-pyrone///118-71-8///3-Hydroxy-2-methyl-4H-pyran-4-one///Larixinic acid///Palatone///Talmon///Vetol///Larixic acid///Corps praline///2-Methyl pyromeconic acid///4H-Pyran-4-one, 3-hydroxy-2-methyl-///3-Hydroxy-2-methyl-pyran-4-one///2-Methyl-3-hydroxy-4-pyrone///Maltol (natural)///2-Methyl-3-hydroxypyrone///Veltol///2-Methylpyromeconic acid///3-hydroxy-2-methylpyran-4-one///3-Hydroxy-2-methylpyrone///2-Methyl-3-oxy-gamma-pyrone///3-Hydroxy-2-methyl-4-pyranone///3-Hydroxy-2-methyl-gamma-pyrone///NSC2829///NSC 2829///3-Hydroxy-2-methyl-.gamma.-pyrone///UNII-3A9RD92BS4///FEMA No. 2656///CCRIS 3467///2-methyl-3-hydroxy-4-pyranone///CHEBI:69438///3-Hydroxy-2-methyl-1,4-pyrone///XPCTZQVDEJYUGT-UHFFFAOYSA-N///EINECS 204-271-8///BRN 0112169///AI3-18547///DSSTox_CID_5523///DSSTox_RID_77818///DSSTox_GSID_25523///WLN: T6O DVJ B1 CQ///CAS-118-71-8///SMR000059093///Methylmaltol///Maltol solution///Maltol FCC IV///Spectrum_001419///ACMC-1BSCT///SpecPlus_000443///AC1L1QUQ///Spectrum2_001795",null,142752,"CHEBI:69438","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69438","A natural product found in Cordyceps sinensis. ","C6H6O3","HMDB30776","http://www.hmdb.ca/metabolites/HMDB30776",null,"InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N",null,"C11918","http://www.genome.jp/dbget-bin/www_bget?C11918",null,null,"CPD-15508",126.031694052,"MALTOL","InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N",0,1,0,8369,"http://pubchem.ncbi.nlm.nih.gov/compound/8369","chebi///wikidata///metacyc///hmdb","MALTOL///3-Hydroxy-2-methyl-4-pyrone///118-71-8///3-Hydroxy-2-methyl-4H-pyran-4-one///Larixinic acid///Palatone///Talmon///Vetol///Larixic acid///Corps praline///2-Methyl pyromeconic acid///4H-Pyran-4-one, 3-hydroxy-2-methyl-///3-Hydroxy-2-methyl-pyran-4-one///2-Methyl-3-hydroxy-4-pyrone///Maltol (natural)///2-Methyl-3-hydroxypyrone///Veltol///2-Methylpyromeconic acid///3-hydroxy-2-methylpyran-4-one///3-Hydroxy-2-methylpyrone///2-Methyl-3-oxy-gamma-pyrone///3-Hydroxy-2-methyl-4-pyranone///3-Hydroxy-2-methyl-gamma-pyrone///NSC2829///NSC 2829///3-Hydroxy-2-methyl-.gamma.-pyrone///UNII-3A9RD92BS4///FEMA No. 2656///CCRIS 3467///2-methyl-3-hydroxy-4-pyranone///CHEBI:69438///3-Hydroxy-2-methyl-1,4-pyrone///XPCTZQVDEJYUGT-UHFFFAOYSA-N///EINECS 204-271-8///BRN 0112169///AI3-18547///DSSTox_CID_5523///DSSTox_RID_77818///DSSTox_GSID_25523///WLN: T6O DVJ B1 CQ///CAS-118-71-8///SMR000059093///Methylmaltol///Maltol solution///Maltol FCC IV///Spectrum_001419///ACMC-1BSCT///SpecPlus_000443///AC1L1QUQ///Spectrum2_001795",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
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major species at pH 7.3.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",null,"C02752","http://www.genome.jp/dbget-bin/www_bget?C02752",null,null,"CPD-6862",126.031694052,"4-Hydroxy-6-methyl-2-pyrone","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",0,1,0,54675757,"http://pubchem.ncbi.nlm.nih.gov/compound/54675757","chebi///wikidata///metacyc","4-Hydroxy-6-methyl-2-pyrone///675-10-5///2-Hydroxy-6-methyl-4H-pyran-4-one///4-Hydroxy-6-methyl-2H-pyran-2-one///4-hydroxy-6-methylpyran-2-one///Triacetate lactone///70254-61-4///Triacetic acid lactone///2H-PYRAN-2-ONE, 4-HYDROXY-6-METHYL-///6-methyl-4-hydroxy-2-pyrone///6-Methyl-4-hydroxypyron-(2)///CHEMBL54907///CCRIS 3600///2-hydroxy-6-methylpyran-4-one///4-Hydroxy-6-methylpyran-4-one///CHEBI:16458///NSYSSMYQPLSPOD-UHFFFAOYSA-N///EINECS 211-619-2///NSC 34625///3,5-Dihydroxysorbic acid delta-lactone///BRN 0113815///PubChem9569///Spectrum_001904///SpecPlus_000816///Spectrum2_001978///Spectrum3_001720///Spectrum4_001907///Spectrum5_000594///4-hydroxy-6-methylpyrone///6-methyl-4-hydroxypyrone///ACMC-1BI0S///4-hydroxy-6-methyl-pyrone///4-hydroxy-6-methylpyranone///UNII-S1S883S4EE///4-hydroxy-6-methyl pyranone///BSPBio_003340///H43415_ALDRICH///KBioGR_002500///KBioSS_002438///KSC356A1J///DivK1c_006912///SCHEMBL320025///SCHEMBL918518///SPECTRUM1600759///SPBio_002135///S1S883S4EE///4-hydroxy-6-methyl pyr-2-one///4-Hydroxy-6-Methyl-a-pyrone;///6-Methyl-4-hydroxypyran-2-one///55850_FLUKA",null,83665,"CHEBI:16458///CHEBI:57778","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16458///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57778","Conjugate base of triacetate lactone arising from deprotonation of the 4-hydroxy group; major species at pH 7.3.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",null,"C02752","http://www.genome.jp/dbget-bin/www_bget?C02752",null,null,"CPD-6862",126.031694052,"4-Hydroxy-6-methyl-2-pyrone","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",0,1,0,54675757,"http://pubchem.ncbi.nlm.nih.gov/compound/54675757","chebi///wikidata///metacyc","4-Hydroxy-6-methyl-2-pyrone///675-10-5///2-Hydroxy-6-methyl-4H-pyran-4-one///4-Hydroxy-6-methyl-2H-pyran-2-one///4-hydroxy-6-methylpyran-2-one///Triacetate lactone///70254-61-4///Triacetic acid lactone///2H-PYRAN-2-ONE, 4-HYDROXY-6-METHYL-///6-methyl-4-hydroxy-2-pyrone///6-Methyl-4-hydroxypyron-(2)///CHEMBL54907///CCRIS 3600///2-hydroxy-6-methylpyran-4-one///4-Hydroxy-6-methylpyran-4-one///CHEBI:16458///NSYSSMYQPLSPOD-UHFFFAOYSA-N///EINECS 211-619-2///NSC 34625///3,5-Dihydroxysorbic acid delta-lactone///BRN 0113815///PubChem9569///Spectrum_001904///SpecPlus_000816///Spectrum2_001978///Spectrum3_001720///Spectrum4_001907///Spectrum5_000594///4-hydroxy-6-methylpyrone///6-methyl-4-hydroxypyrone///ACMC-1BI0S///4-hydroxy-6-methyl-pyrone///4-hydroxy-6-methylpyranone///UNII-S1S883S4EE///4-hydroxy-6-methyl pyranone///BSPBio_003340///H43415_ALDRICH///KBioGR_002500///KBioSS_002438///KSC356A1J///DivK1c_006912///SCHEMBL320025///SCHEMBL918518///SPECTRUM1600759///SPBio_002135///S1S883S4EE///4-hydroxy-6-methyl pyr-2-one///4-Hydroxy-6-Methyl-a-pyrone;///6-Methyl-4-hydroxypyran-2-one///55850_FLUKA",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7019236,3346332.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.852687835693359, 1408.21533203125), (54.851406097412109, 1295.4525146484375), (55.018634796142578, 5815.9287109375), (59.103420257568359, 1641.136474609375), (65.039482116699219, 24497.892578125), (76.569725036621094, 1451.995361328125), (79.952667236328125, 1596.823486328125), (85.621734619140625, 1542.45849609375), (86.007156372070312, 1726.6829833984375), (88.039680480957031, 2233.23876953125), (91.055366516113281, 1944.9161376953125), (93.034065246582031, 11137.56640625), (93.070449829101562, 3846.22412109375), (97.514785766601562, 2816.265625), (98.036865234375, 3377.2841796875), (105.03355407714844, 2483.0712890625), (108.41596221923828, 1667.4652099609375), (111.04409790039062, 2535.541748046875), (121.02880859375, 120447.46875), (121.03936767578125, 6829.55908203125), (122.03236389160156, 1917.726318359375), (131.04940795898438, 8218.6982421875), (140.95222473144531, 2175.00830078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MFGALGYVFGDXIX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.30351987781E-3,"MFGALGYVFGDXIX-UHFFFAOYSA-N",189875,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",0,0,0,{"$nulls":5},189875,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",0,0,0,{"$nulls":5},349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7019236,3346332.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.852687835693359, 1408.21533203125), (54.851406097412109, 1295.4525146484375), (55.018634796142578, 5815.9287109375), (59.103420257568359, 1641.136474609375), (65.039482116699219, 24497.892578125), (76.569725036621094, 1451.995361328125), (79.952667236328125, 1596.823486328125), (85.621734619140625, 1542.45849609375), (86.007156372070312, 1726.6829833984375), (88.039680480957031, 2233.23876953125), (91.055366516113281, 1944.9161376953125), (93.034065246582031, 11137.56640625), (93.070449829101562, 3846.22412109375), (97.514785766601562, 2816.265625), (98.036865234375, 3377.2841796875), (105.03355407714844, 2483.0712890625), (108.41596221923828, 1667.4652099609375), (111.04409790039062, 2535.541748046875), (121.02880859375, 120447.46875), (121.03936767578125, 6829.55908203125), (122.03236389160156, 1917.726318359375), (131.04940795898438, 8218.6982421875), (140.95222473144531, 2175.00830078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WQGWDDDVZFFDIG-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0119004063468,"WQGWDDDVZFFDIG-UHFFFAOYSA-N",136231,"CHEBI:16164","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16164","A  benzenetriol carrying hydroxy groups at positions 1, 2 and 3.","C6H6O3","HMDB13674","http://www.hmdb.ca/metabolites/HMDB13674",null,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",null,"C01108","http://www.genome.jp/dbget-bin/www_bget?C01108",null,null,"PYROGALLOL",126.031694052,"pyrogallol","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",0,1,0,1057,"http://pubchem.ncbi.nlm.nih.gov/compound/1057","chebi///wikidata///metacyc///hmdb","pyrogallol///benzene-1,2,3-triol///1,2,3-trihydroxybenzene///pyrogallic acid///87-66-1///1,2,3-benzenetriol///Fouramine Brown AP///fourrine PG///fourrine 85///Pyro///Piral///C.I. Oxidation Base 32///fouramine base ap///Benzenetriol///C.I. 76515///1,2,3-Trihydroxybenzen///Benzene, 1,2,3-trihydroxy-///2,3-Dihydroxyphenol///CI Oxidation Base 32///NSC 5035///UNII-01Y4A2QXY0///CCRIS 1940///CHEMBL307145///HSDB 794///CHEBI:16164///1,2,3-Trihydroxybenzen [Czech]///WQGWDDDVZFFDIG-UHFFFAOYSA-N///1,2,3-TRIHYDROXY-BENZENE///EINECS 201-762-9///BRN 0907431///NCGC00091507-01///CI 76515///AI3-00709///DSSTox_CID_5983///DSSTox_RID_77980///DSSTox_GSID_25983///35296-77-6///1,2,3-Trihydroxybenzen (CZECH)///2,2',2\"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]///CAS-87-66-1///GMN///PYG///Pyrogallol polymer///Pyrogallol [NF]///Pyrogallol solution///1,3-Benzenetriol///PYROP///Pyrogallol [NF X]///1,3-Trihydroxybenzen///1,3-Trihydroxybenzene",null,136231,"CHEBI:16164","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16164","A  benzenetriol carrying hydroxy groups at positions 1, 2 and 3.","C6H6O3","HMDB13674","http://www.hmdb.ca/metabolites/HMDB13674",null,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",null,"C01108","http://www.genome.jp/dbget-bin/www_bget?C01108",null,null,"PYROGALLOL",126.031694052,"pyrogallol","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",0,1,0,1057,"http://pubchem.ncbi.nlm.nih.gov/compound/1057","chebi///wikidata///metacyc///hmdb","pyrogallol///benzene-1,2,3-triol///1,2,3-trihydroxybenzene///pyrogallic acid///87-66-1///1,2,3-benzenetriol///Fouramine Brown AP///fourrine PG///fourrine 85///Pyro///Piral///C.I. Oxidation Base 32///fouramine base ap///Benzenetriol///C.I. 76515///1,2,3-Trihydroxybenzen///Benzene, 1,2,3-trihydroxy-///2,3-Dihydroxyphenol///CI Oxidation Base 32///NSC 5035///UNII-01Y4A2QXY0///CCRIS 1940///CHEMBL307145///HSDB 794///CHEBI:16164///1,2,3-Trihydroxybenzen [Czech]///WQGWDDDVZFFDIG-UHFFFAOYSA-N///1,2,3-TRIHYDROXY-BENZENE///EINECS 201-762-9///BRN 0907431///NCGC00091507-01///CI 76515///AI3-00709///DSSTox_CID_5983///DSSTox_RID_77980///DSSTox_GSID_25983///35296-77-6///1,2,3-Trihydroxybenzen (CZECH)///2,2',2\"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]///CAS-87-66-1///GMN///PYG///Pyrogallol polymer///Pyrogallol [NF]///Pyrogallol solution///1,3-Benzenetriol///PYROP///Pyrogallol [NF X]///1,3-Trihydroxybenzen///1,3-Trihydroxybenzene",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7019236,3346332.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.852687835693359, 1408.21533203125), (54.851406097412109, 1295.4525146484375), (55.018634796142578, 5815.9287109375), (59.103420257568359, 1641.136474609375), (65.039482116699219, 24497.892578125), (76.569725036621094, 1451.995361328125), (79.952667236328125, 1596.823486328125), (85.621734619140625, 1542.45849609375), (86.007156372070312, 1726.6829833984375), (88.039680480957031, 2233.23876953125), (91.055366516113281, 1944.9161376953125), (93.034065246582031, 11137.56640625), (93.070449829101562, 3846.22412109375), (97.514785766601562, 2816.265625), (98.036865234375, 3377.2841796875), (105.03355407714844, 2483.0712890625), (108.41596221923828, 1667.4652099609375), (111.04409790039062, 2535.541748046875), (121.02880859375, 120447.46875), (121.03936767578125, 6829.55908203125), (122.03236389160156, 1917.726318359375), (131.04940795898438, 8218.6982421875), (140.95222473144531, 2175.00830078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GGNQRNBDZQJCCN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0121800983906,"GGNQRNBDZQJCCN-UHFFFAOYSA-N",34729,"CHEBI:16971","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16971","A benzenetriol carrying hydroxy groups at positions 1, 2 and 4.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",null,"C02814","http://www.genome.jp/dbget-bin/www_bget?C02814",null,null,"CPD-8130",126.031694052,"1,2,4-BENZENETRIOL","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",0,1,0,10787,"http://pubchem.ncbi.nlm.nih.gov/compound/10787","chebi///wikidata///metacyc","1,2,4-BENZENETRIOL///1,2,4-Trihydroxybenzene///Benzene-1,2,4-triol///Hydroxyhydroquinone///533-73-3///Hydroxyquinol///Oxyhydroquinone///2,5-Dihydroxyphenol///4-Hydroxycatechol///1,3,4-Benzenetriol///Hydroquinone, hydroxy-///1,3,4-Trihydroxybenzene///Oxyhydrochinon///Oxyhydrochinon [German]///NSC 2818///CCRIS 2987///CHEBI:16971///GGNQRNBDZQJCCN-UHFFFAOYSA-N///EINECS 208-575-1///BRN 2042863///AI3-19361///1,4-Benzenetriol///Benzene-1,4-triol///1,4-Trihydroxybenzene///monohydroxy hydroquinone///AC1L1VXZ///WLN: QR BQ DQ///bmse000831///1,2,4-trihydroxy benzene///AC1Q78MW///ACMC-1B10C///SCHEMBL33527///2-Hydroxy-1,4-hydroquinone///2-Hydroxy-p-benzohydroquinone///KSC270C4D///UNII-173O8B04RD///173401_ALDRICH///CHEMBL3092389///CTK1H0141///NSC2818///173O8B04RD///ZINC388437///NSC-2818///ANW-31724///c0264///CT-052///ZINC00388437///AKOS015889832///AS00200///TRA0047808///AC-12373///AK164434///AN-45655///CJ-03250///KB-09993///LS-32260///OR000528///P155///SC-17701///SY004215///ZB011514///AB1008679///DB-018727///TR-018878///FT-0606254///ST51051808///8-AMINO-1-NAPHTHOL-3,6-SULPHONIC ACID///C02814///K-9683///4-06-00-07338 (Beilstein Handbook Reference)///Q-200056///2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-5-HYDROXY///InChI=1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9///HQN",null,34729,"CHEBI:16971","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16971","A benzenetriol carrying hydroxy groups at positions 1, 2 and 4.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",null,"C02814","http://www.genome.jp/dbget-bin/www_bget?C02814",null,null,"CPD-8130",126.031694052,"1,2,4-BENZENETRIOL","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",0,1,0,10787,"http://pubchem.ncbi.nlm.nih.gov/compound/10787","chebi///wikidata///metacyc","1,2,4-BENZENETRIOL///1,2,4-Trihydroxybenzene///Benzene-1,2,4-triol///Hydroxyhydroquinone///533-73-3///Hydroxyquinol///Oxyhydroquinone///2,5-Dihydroxyphenol///4-Hydroxycatechol///1,3,4-Benzenetriol///Hydroquinone, hydroxy-///1,3,4-Trihydroxybenzene///Oxyhydrochinon///Oxyhydrochinon [German]///NSC 2818///CCRIS 2987///CHEBI:16971///GGNQRNBDZQJCCN-UHFFFAOYSA-N///EINECS 208-575-1///BRN 2042863///AI3-19361///1,4-Benzenetriol///Benzene-1,4-triol///1,4-Trihydroxybenzene///monohydroxy hydroquinone///AC1L1VXZ///WLN: QR BQ DQ///bmse000831///1,2,4-trihydroxy benzene///AC1Q78MW///ACMC-1B10C///SCHEMBL33527///2-Hydroxy-1,4-hydroquinone///2-Hydroxy-p-benzohydroquinone///KSC270C4D///UNII-173O8B04RD///173401_ALDRICH///CHEMBL3092389///CTK1H0141///NSC2818///173O8B04RD///ZINC388437///NSC-2818///ANW-31724///c0264///CT-052///ZINC00388437///AKOS015889832///AS00200///TRA0047808///AC-12373///AK164434///AN-45655///CJ-03250///KB-09993///LS-32260///OR000528///P155///SC-17701///SY004215///ZB011514///AB1008679///DB-018727///TR-018878///FT-0606254///ST51051808///8-AMINO-1-NAPHTHOL-3,6-SULPHONIC ACID///C02814///K-9683///4-06-00-07338 (Beilstein Handbook Reference)///Q-200056///2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-5-HYDROXY///InChI=1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9///HQN",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7019236,3346332.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.852687835693359, 1408.21533203125), (54.851406097412109, 1295.4525146484375), (55.018634796142578, 5815.9287109375), (59.103420257568359, 1641.136474609375), (65.039482116699219, 24497.892578125), (76.569725036621094, 1451.995361328125), (79.952667236328125, 1596.823486328125), (85.621734619140625, 1542.45849609375), (86.007156372070312, 1726.6829833984375), (88.039680480957031, 2233.23876953125), (91.055366516113281, 1944.9161376953125), (93.034065246582031, 11137.56640625), (93.070449829101562, 3846.22412109375), (97.514785766601562, 2816.265625), (98.036865234375, 3377.2841796875), (105.03355407714844, 2483.0712890625), (108.41596221923828, 1667.4652099609375), (111.04409790039062, 2535.541748046875), (121.02880859375, 120447.46875), (121.03936767578125, 6829.55908203125), (122.03236389160156, 1917.726318359375), (131.04940795898438, 8218.6982421875), (140.95222473144531, 2175.00830078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NPMQEIOINVDLMV-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00589498113139,"NPMQEIOINVDLMV-UHFFFAOYSA-N",82727,"CHEBI:76245","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76245","A member of the class of furans that is 5-methyl-2-methylenefuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",{"$nulls":5},"CPD-10205",126.031694052,"4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",0,1,0,17755065,"http://pubchem.ncbi.nlm.nih.gov/compound/17755065","chebi///metacyc","4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one///4-hydroxy-5-methyl-2-methylene-3(2H)-furanone///SCHEMBL15154876///CHEBI:76245///4-hydroxy-5-methyl-2-methylene-3-furanone///C20718",null,82727,"CHEBI:76245","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76245","A member of the class of furans that is 5-methyl-2-methylenefuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",{"$nulls":5},"CPD-10205",126.031694052,"4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",0,1,0,17755065,"http://pubchem.ncbi.nlm.nih.gov/compound/17755065","chebi///metacyc","4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one///4-hydroxy-5-methyl-2-methylene-3(2H)-furanone///SCHEMBL15154876///CHEBI:76245///4-hydroxy-5-methyl-2-methylene-3-furanone///C20718",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7019236,3346332.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.852687835693359, 1408.21533203125), (54.851406097412109, 1295.4525146484375), (55.018634796142578, 5815.9287109375), (59.103420257568359, 1641.136474609375), (65.039482116699219, 24497.892578125), (76.569725036621094, 1451.995361328125), (79.952667236328125, 1596.823486328125), (85.621734619140625, 1542.45849609375), (86.007156372070312, 1726.6829833984375), (88.039680480957031, 2233.23876953125), (91.055366516113281, 1944.9161376953125), (93.034065246582031, 11137.56640625), (93.070449829101562, 3846.22412109375), (97.514785766601562, 2816.265625), (98.036865234375, 3377.2841796875), (105.03355407714844, 2483.0712890625), (108.41596221923828, 1667.4652099609375), (111.04409790039062, 2535.541748046875), (121.02880859375, 120447.46875), (121.03936767578125, 6829.55908203125), (122.03236389160156, 1917.726318359375), (131.04940795898438, 8218.6982421875), (140.95222473144531, 2175.00830078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NOEGNKMFWQHSLB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00798565325023,"NOEGNKMFWQHSLB-UHFFFAOYSA-N",82518,"CHEBI:412516","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:412516","A member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo.","C6H6O3","HMDB34355","http://www.hmdb.ca/metabolites/HMDB34355",null,"InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",null,"C11101","http://www.genome.jp/dbget-bin/www_bget?C11101",null,null,"CPD-11572",126.031694052,"5-HYDROXYMETHYLFURFURAL","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",0,1,0,237332,"http://pubchem.ncbi.nlm.nih.gov/compound/237332","chebi///metacyc///hmdb","5-HYDROXYMETHYLFURFURAL///67-47-0///5-Hydroxymethyl-2-furaldehyde///5-(Hydroxymethyl)furfural///5-(hydroxymethyl)furan-2-carbaldehyde///5-(Hydroxymethyl)-2-furaldehyde///Hydroxymethylfurfural///5-(Hydroxymethyl)-2-furfural///5-Oxymethylfurfurole///5-Hydroxymethylfuraldehyde///Hydroxymethylfurfurole///5-Hydroxymethylfuran-2-aldehyde///Hydroxymethylfurfuraldehyde///Hydroxymethylfurfuralaldehyde///2-Hydroxymethyl-5-furfural///5-Hydroxymethylfurfuraldehyde///5-(Hydroxymethyl)-2-furancarbonal///5-(Hydroxymethyl)-2-furfuraldehyde///5-Hydroxymethyl-2-formylfuran///2-Furaldehyde, 5-(hydroxymethyl)-///2-Furancarboxaldehyde, 5-(hydroxymethyl)-///5-Hydroxymethyl-2-furancarboxaldehyde///HMF///5-(Hydroxymethyl)-2-furancarboxaldehyde///5-Hydroxymethyl-2-furfural///5-(Hyddroxymethyl)furfurole///5-HMF///5-HYDROXYMETHYL-FURFURAL///CHEBI:412516///5-(Hydroxymethyl)furan-2-aldehyde///5-Hydroxymethyl-2-furancarbaldehyde///NSC 40738///5-(Hydroxymethyl)furfurole///C6H6O3///CCRIS 3160///NOEGNKMFWQHSLB-UHFFFAOYSA-N///EINECS 200-654-9///MFCD00003234///5-(Hydroxymethyl)furan-2-carboxaldehyde///BRN 0110889///ST056380///DSSTox_CID_10428///DSSTox_RID_78848///DSSTox_GSID_30428///5-hydroxymethyl furfural///5-(HYDROXYMETHYL)FURFURAL,98%///CAS-67-47-0///5-formylfurfuryl alcohol///AC1L5YKE///5-hydroxy methyl furfural",null,82518,"CHEBI:412516","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:412516","A member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo.","C6H6O3","HMDB34355","http://www.hmdb.ca/metabolites/HMDB34355",null,"InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",null,"C11101","http://www.genome.jp/dbget-bin/www_bget?C11101",null,null,"CPD-11572",126.031694052,"5-HYDROXYMETHYLFURFURAL","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",0,1,0,237332,"http://pubchem.ncbi.nlm.nih.gov/compound/237332","chebi///metacyc///hmdb","5-HYDROXYMETHYLFURFURAL///67-47-0///5-Hydroxymethyl-2-furaldehyde///5-(Hydroxymethyl)furfural///5-(hydroxymethyl)furan-2-carbaldehyde///5-(Hydroxymethyl)-2-furaldehyde///Hydroxymethylfurfural///5-(Hydroxymethyl)-2-furfural///5-Oxymethylfurfurole///5-Hydroxymethylfuraldehyde///Hydroxymethylfurfurole///5-Hydroxymethylfuran-2-aldehyde///Hydroxymethylfurfuraldehyde///Hydroxymethylfurfuralaldehyde///2-Hydroxymethyl-5-furfural///5-Hydroxymethylfurfuraldehyde///5-(Hydroxymethyl)-2-furancarbonal///5-(Hydroxymethyl)-2-furfuraldehyde///5-Hydroxymethyl-2-formylfuran///2-Furaldehyde, 5-(hydroxymethyl)-///2-Furancarboxaldehyde, 5-(hydroxymethyl)-///5-Hydroxymethyl-2-furancarboxaldehyde///HMF///5-(Hydroxymethyl)-2-furancarboxaldehyde///5-Hydroxymethyl-2-furfural///5-(Hyddroxymethyl)furfurole///5-HMF///5-HYDROXYMETHYL-FURFURAL///CHEBI:412516///5-(Hydroxymethyl)furan-2-aldehyde///5-Hydroxymethyl-2-furancarbaldehyde///NSC 40738///5-(Hydroxymethyl)furfurole///C6H6O3///CCRIS 3160///NOEGNKMFWQHSLB-UHFFFAOYSA-N///EINECS 200-654-9///MFCD00003234///5-(Hydroxymethyl)furan-2-carboxaldehyde///BRN 0110889///ST056380///DSSTox_CID_10428///DSSTox_RID_78848///DSSTox_GSID_30428///5-hydroxymethyl furfural///5-(HYDROXYMETHYL)FURFURAL,98%///CAS-67-47-0///5-formylfurfuryl alcohol///AC1L5YKE///5-hydroxy methyl furfural",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7019236,3346332.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.852687835693359, 1408.21533203125), (54.851406097412109, 1295.4525146484375), (55.018634796142578, 5815.9287109375), (59.103420257568359, 1641.136474609375), (65.039482116699219, 24497.892578125), (76.569725036621094, 1451.995361328125), (79.952667236328125, 1596.823486328125), (85.621734619140625, 1542.45849609375), (86.007156372070312, 1726.6829833984375), (88.039680480957031, 2233.23876953125), (91.055366516113281, 1944.9161376953125), (93.034065246582031, 11137.56640625), (93.070449829101562, 3846.22412109375), (97.514785766601562, 2816.265625), (98.036865234375, 3377.2841796875), (105.03355407714844, 2483.0712890625), (108.41596221923828, 1667.4652099609375), (111.04409790039062, 2535.541748046875), (121.02880859375, 120447.46875), (121.03936767578125, 6829.55908203125), (122.03236389160156, 1917.726318359375), (131.04940795898438, 8218.6982421875), (140.95222473144531, 2175.00830078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HDJLSECJEQSPKW-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.90614143804E-3,"HDJLSECJEQSPKW-UHFFFAOYSA-N",40361,{"$nulls":3},"C6H6O3","HMDB29750","http://www.hmdb.ca/metabolites/HMDB29750",null,"InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Methyl 2-furoate","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",0,1,0,11902,"http://pubchem.ncbi.nlm.nih.gov/compound/11902","hmdb","Methyl 2-furoate///Methyl furan-2-carboxylate///611-13-2///Methyl pyromucate///Methyl 2-furancarboxylate///METHYL FUROATE///2-Furancarboxylic acid, methyl ester///2-(Methoxycarbonyl)furan///Pyromucic acid methyl ester///2-FUROIC ACID, METHYL ESTER///Methyl 2-furylcarboxylate///NSC 35551///Furoic acid, methyl ester///UNII-O9A8D29YDE///2-Furoic acid methyl ester///FEMA No. 2703///CCRIS 2158///Furancarboxylic acid, methyl ester///HDJLSECJEQSPKW-UHFFFAOYSA-N///EINECS 210-254-6///furan-2-carboxylic acid methyl ester///SBB059585///BRN 0111110///AI3-23585///1334-76-5///PubChem7090///Methyl .alpha.-furoate///Furoic acid methyl ester///ACMC-1BVH2///WLN: T5OJ BVO1///AC1L1YE9///O9A8D29YDE///KSC493E6P///SCHEMBL363937///W270318_ALDRICH///furan-2-carboxylic acid methyl///129852_ALDRICH///48050_FLUKA///CTK3J3267///ZINC388192///NSC35551///2-Furancarboxylic Acid Methyl Ester///2-furan carboxylic acid methyl ester///ANW-75614///MFCD00003236///NSC-35551///STK397389///ZINC00388192///AKOS000120062///CS11606///LS-2926///MCULE-5445948487///RL04304///RP19666///TRA0032626///TRA0065124///VZ32543///AJ-20482///AK-73007///AN-21620///BC218745///BR-73007///HE000442///KB-86363///M650///ZB011347///Furan-.alpha.-carboxylic acid methyl ester///DB-003714///KB-114546///ST2413494///TR-021059///AM20100488///F0075///FT-0612467///ST50715784///M-6041///5-18-06-00103 (Beilstein Handbook Reference)///I14-1083///Q-100703///T6992931///I14-13671///I14-21911///I14-23319///UNII-WS10TS94NA component HDJLSECJEQSPKW-UHFFFAOYSA-N",null,40361,{"$nulls":3},"C6H6O3","HMDB29750","http://www.hmdb.ca/metabolites/HMDB29750",null,"InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Methyl 2-furoate","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",0,1,0,11902,"http://pubchem.ncbi.nlm.nih.gov/compound/11902","hmdb","Methyl 2-furoate///Methyl furan-2-carboxylate///611-13-2///Methyl pyromucate///Methyl 2-furancarboxylate///METHYL FUROATE///2-Furancarboxylic acid, methyl ester///2-(Methoxycarbonyl)furan///Pyromucic acid methyl ester///2-FUROIC ACID, METHYL ESTER///Methyl 2-furylcarboxylate///NSC 35551///Furoic acid, methyl ester///UNII-O9A8D29YDE///2-Furoic acid methyl ester///FEMA No. 2703///CCRIS 2158///Furancarboxylic acid, methyl ester///HDJLSECJEQSPKW-UHFFFAOYSA-N///EINECS 210-254-6///furan-2-carboxylic acid methyl ester///SBB059585///BRN 0111110///AI3-23585///1334-76-5///PubChem7090///Methyl .alpha.-furoate///Furoic acid methyl ester///ACMC-1BVH2///WLN: T5OJ BVO1///AC1L1YE9///O9A8D29YDE///KSC493E6P///SCHEMBL363937///W270318_ALDRICH///furan-2-carboxylic acid methyl///129852_ALDRICH///48050_FLUKA///CTK3J3267///ZINC388192///NSC35551///2-Furancarboxylic Acid Methyl Ester///2-furan carboxylic acid methyl ester///ANW-75614///MFCD00003236///NSC-35551///STK397389///ZINC00388192///AKOS000120062///CS11606///LS-2926///MCULE-5445948487///RL04304///RP19666///TRA0032626///TRA0065124///VZ32543///AJ-20482///AK-73007///AN-21620///BC218745///BR-73007///HE000442///KB-86363///M650///ZB011347///Furan-.alpha.-carboxylic acid methyl ester///DB-003714///KB-114546///ST2413494///TR-021059///AM20100488///F0075///FT-0612467///ST50715784///M-6041///5-18-06-00103 (Beilstein Handbook Reference)///I14-1083///Q-100703///T6992931///I14-13671///I14-21911///I14-23319///UNII-WS10TS94NA component HDJLSECJEQSPKW-UHFFFAOYSA-N",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7019236,3346332.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.852687835693359, 1408.21533203125), (54.851406097412109, 1295.4525146484375), (55.018634796142578, 5815.9287109375), (59.103420257568359, 1641.136474609375), (65.039482116699219, 24497.892578125), (76.569725036621094, 1451.995361328125), (79.952667236328125, 1596.823486328125), (85.621734619140625, 1542.45849609375), (86.007156372070312, 1726.6829833984375), (88.039680480957031, 2233.23876953125), (91.055366516113281, 1944.9161376953125), (93.034065246582031, 11137.56640625), (93.070449829101562, 3846.22412109375), (97.514785766601562, 2816.265625), (98.036865234375, 3377.2841796875), (105.03355407714844, 2483.0712890625), (108.41596221923828, 1667.4652099609375), (111.04409790039062, 2535.541748046875), (121.02880859375, 120447.46875), (121.03936767578125, 6829.55908203125), (122.03236389160156, 1917.726318359375), (131.04940795898438, 8218.6982421875), (140.95222473144531, 2175.00830078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IZYQYTLECIJWMX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00974251367973,"IZYQYTLECIJWMX-UHFFFAOYSA-N",52808,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",{"$nulls":5},"CPD-9735",126.031694052,"2-oxohexa-4,5-cyclopropyl-5-enoate","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",0,1,0,25200910,"http://pubchem.ncbi.nlm.nih.gov/compound/25200910","metacyc","2-oxohexa-4,5-cyclopropyl-5-enoate///2-keto-4,5-cyclopropylhex-5-enoate///2-(2-methylidenecyclopropyl)-2-oxoacetate",null,52808,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",{"$nulls":5},"CPD-9735",126.031694052,"2-oxohexa-4,5-cyclopropyl-5-enoate","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",0,1,0,25200910,"http://pubchem.ncbi.nlm.nih.gov/compound/25200910","metacyc","2-oxohexa-4,5-cyclopropyl-5-enoate///2-keto-4,5-cyclopropylhex-5-enoate///2-(2-methylidenecyclopropyl)-2-oxoacetate",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7019236,3346332.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.852687835693359, 1408.21533203125), (54.851406097412109, 1295.4525146484375), (55.018634796142578, 5815.9287109375), (59.103420257568359, 1641.136474609375), (65.039482116699219, 24497.892578125), (76.569725036621094, 1451.995361328125), (79.952667236328125, 1596.823486328125), (85.621734619140625, 1542.45849609375), (86.007156372070312, 1726.6829833984375), (88.039680480957031, 2233.23876953125), (91.055366516113281, 1944.9161376953125), (93.034065246582031, 11137.56640625), (93.070449829101562, 3846.22412109375), (97.514785766601562, 2816.265625), (98.036865234375, 3377.2841796875), (105.03355407714844, 2483.0712890625), (108.41596221923828, 1667.4652099609375), (111.04409790039062, 2535.541748046875), (121.02880859375, 120447.46875), (121.03936767578125, 6829.55908203125), (122.03236389160156, 1917.726318359375), (131.04940795898438, 8218.6982421875), (140.95222473144531, 2175.00830078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QCDYQQDYXPDABM-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0122590318666,"QCDYQQDYXPDABM-UHFFFAOYSA-N",98786,"CHEBI:16204","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16204","A benzenetriol with hydroxy groups at position 1, 3 and 5.","C6H6O3","HMDB13675","http://www.hmdb.ca/metabolites/HMDB13675",null,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",null,"c02183","http://www.genome.jp/dbget-bin/www_bget?c02183",null,null,"CPD-16",126.031694052,"phloroglucinol","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",0,1,0,359,"http://pubchem.ncbi.nlm.nih.gov/compound/359","chebi///wikidata///metacyc///hmdb","phloroglucinol///1,3,5-trihydroxybenzene///Benzene-1,3,5-triol///108-73-6///1,3,5-benzenetriol///Phloroglucine///Phloroglucin///Spasfon-Lyoc///Benzene-s-triol///s-Trihydroxybenzene///5-Hydroxyresorcinol///Benzene, trihydroxy///sym-Trihydroxybenzene///3,5-Dihydroxyphenol///5-Oxyresorcinol///Dilospan S///Floroglucin///Floroglucinol///1,3,5-THB///5-Oxyresorcinolphloroglucin///1,3,5-Trihydroxycyclohexatriene///5-Benzenetriol///1,3,5-Triol///Benzene, 1,3,5-trihydroxy-///Floroglucin [Czech]///Phloroglucinol (JAN)///Floroglucinol [Czech]///Phloroglucinol anhydrous///UNII-DHD7FFG6YS///NSC 1572///Phloroglucinol, anhydrous///CCRIS 4147///CHEMBL473159///CHEBI:16204///QCDYQQDYXPDABM-UHFFFAOYSA-N///EINECS 203-611-2///BRN 1341907///AI3-08848///626-71-1///NCGC00166270-01///1,5-Benzenetriol///Dilospan S (TN)///PubChem2603///Phloroglucinol [BAN]///1,3,5-benzenetrioe///1,5-Trihydroxybenzene///1,5-Triol///DHD7FFG6YS///AC1Q1GOU///1,2,5-trihydroxybenzene",null,98786,"CHEBI:16204","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16204","A benzenetriol with hydroxy groups at position 1, 3 and 5.","C6H6O3","HMDB13675","http://www.hmdb.ca/metabolites/HMDB13675",null,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",null,"c02183","http://www.genome.jp/dbget-bin/www_bget?c02183",null,null,"CPD-16",126.031694052,"phloroglucinol","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",0,1,0,359,"http://pubchem.ncbi.nlm.nih.gov/compound/359","chebi///wikidata///metacyc///hmdb","phloroglucinol///1,3,5-trihydroxybenzene///Benzene-1,3,5-triol///108-73-6///1,3,5-benzenetriol///Phloroglucine///Phloroglucin///Spasfon-Lyoc///Benzene-s-triol///s-Trihydroxybenzene///5-Hydroxyresorcinol///Benzene, trihydroxy///sym-Trihydroxybenzene///3,5-Dihydroxyphenol///5-Oxyresorcinol///Dilospan S///Floroglucin///Floroglucinol///1,3,5-THB///5-Oxyresorcinolphloroglucin///1,3,5-Trihydroxycyclohexatriene///5-Benzenetriol///1,3,5-Triol///Benzene, 1,3,5-trihydroxy-///Floroglucin [Czech]///Phloroglucinol (JAN)///Floroglucinol [Czech]///Phloroglucinol anhydrous///UNII-DHD7FFG6YS///NSC 1572///Phloroglucinol, anhydrous///CCRIS 4147///CHEMBL473159///CHEBI:16204///QCDYQQDYXPDABM-UHFFFAOYSA-N///EINECS 203-611-2///BRN 1341907///AI3-08848///626-71-1///NCGC00166270-01///1,5-Benzenetriol///Dilospan S (TN)///PubChem2603///Phloroglucinol [BAN]///1,3,5-benzenetrioe///1,5-Trihydroxybenzene///1,5-Triol///DHD7FFG6YS///AC1Q1GOU///1,2,5-trihydroxybenzene",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7019236,3346332.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.852687835693359, 1408.21533203125), (54.851406097412109, 1295.4525146484375), (55.018634796142578, 5815.9287109375), (59.103420257568359, 1641.136474609375), (65.039482116699219, 24497.892578125), (76.569725036621094, 1451.995361328125), (79.952667236328125, 1596.823486328125), (85.621734619140625, 1542.45849609375), (86.007156372070312, 1726.6829833984375), (88.039680480957031, 2233.23876953125), (91.055366516113281, 1944.9161376953125), (93.034065246582031, 11137.56640625), (93.070449829101562, 3846.22412109375), (97.514785766601562, 2816.265625), (98.036865234375, 3377.2841796875), (105.03355407714844, 2483.0712890625), (108.41596221923828, 1667.4652099609375), (111.04409790039062, 2535.541748046875), (121.02880859375, 120447.46875), (121.03936767578125, 6829.55908203125), (122.03236389160156, 1917.726318359375), (131.04940795898438, 8218.6982421875), (140.95222473144531, 2175.00830078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OVOCLWJUABOAPL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",5.410424223E-3,"OVOCLWJUABOAPL-UHFFFAOYSA-N",90585,"CHEBI:89918","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89918",null,"C6H6O3","HMDB59735","http://www.hmdb.ca/metabolites/HMDB59735",null,"InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"5-methyl-2-furoic acid","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",0,1,0,74710,"http://pubchem.ncbi.nlm.nih.gov/compound/74710","chebi///hmdb","5-methyl-2-furoic acid///5-methylfuran-2-carboxylic acid///1917-15-3///5-Methyl-furan-2-carboxylic acid///5-Methyl-2-furancarboxylic acid///5-Methylfuran-2-carboxylicacid///2-Furancarboxylic acid, 5-methyl-///MFCD00092359///ST082328///DSSTox_CID_1627///DSSTox_RID_76243///DSSTox_GSID_21627///CAS-1917-15-3///5-Methylpyromucic acid///Enamine_005593///AC1L2MHP///AC1Q2QTC///AC1Q2MO1///SCHEMBL143244///UNII-3J3M51P3V4///CHEMBL3183624///CHEBI:89918///CTK4E0771///ZINC62699///5-methyl-2-furanecarboxylic acid///2-Furancarboxylic acid,5-methyl-///5-Methyl furan-2-carboxylic acid///OVOCLWJUABOAPL-UHFFFAOYSA-N///3J3M51P3V4///HMS1409O05///ACN-S001660///ACT08259///NSC35552///Tox21_202200///Tox21_302827///ANW-49980///AR-1G8869///CM-992///GEO-01824///NSC-35552///RW3784///SBB005609///STK397467///AKOS000295878///CS19440///MCULE-6590848957///QC-3303///RS-0369///TRA0067380///VZ30481",null,90585,"CHEBI:89918","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89918",null,"C6H6O3","HMDB59735","http://www.hmdb.ca/metabolites/HMDB59735",null,"InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"5-methyl-2-furoic acid","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",0,1,0,74710,"http://pubchem.ncbi.nlm.nih.gov/compound/74710","chebi///hmdb","5-methyl-2-furoic acid///5-methylfuran-2-carboxylic acid///1917-15-3///5-Methyl-furan-2-carboxylic acid///5-Methyl-2-furancarboxylic acid///5-Methylfuran-2-carboxylicacid///2-Furancarboxylic acid, 5-methyl-///MFCD00092359///ST082328///DSSTox_CID_1627///DSSTox_RID_76243///DSSTox_GSID_21627///CAS-1917-15-3///5-Methylpyromucic acid///Enamine_005593///AC1L2MHP///AC1Q2QTC///AC1Q2MO1///SCHEMBL143244///UNII-3J3M51P3V4///CHEMBL3183624///CHEBI:89918///CTK4E0771///ZINC62699///5-methyl-2-furanecarboxylic acid///2-Furancarboxylic acid,5-methyl-///5-Methyl furan-2-carboxylic acid///OVOCLWJUABOAPL-UHFFFAOYSA-N///3J3M51P3V4///HMS1409O05///ACN-S001660///ACT08259///NSC35552///Tox21_202200///Tox21_302827///ANW-49980///AR-1G8869///CM-992///GEO-01824///NSC-35552///RW3784///SBB005609///STK397467///AKOS000295878///CS19440///MCULE-6590848957///QC-3303///RS-0369///TRA0067380///VZ30481",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7019236,3346332.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.852687835693359, 1408.21533203125), (54.851406097412109, 1295.4525146484375), (55.018634796142578, 5815.9287109375), (59.103420257568359, 1641.136474609375), (65.039482116699219, 24497.892578125), (76.569725036621094, 1451.995361328125), (79.952667236328125, 1596.823486328125), (85.621734619140625, 1542.45849609375), (86.007156372070312, 1726.6829833984375), (88.039680480957031, 2233.23876953125), (91.055366516113281, 1944.9161376953125), (93.034065246582031, 11137.56640625), (93.070449829101562, 3846.22412109375), (97.514785766601562, 2816.265625), (98.036865234375, 3377.2841796875), (105.03355407714844, 2483.0712890625), (108.41596221923828, 1667.4652099609375), (111.04409790039062, 2535.541748046875), (121.02880859375, 120447.46875), (121.03936767578125, 6829.55908203125), (122.03236389160156, 1917.726318359375), (131.04940795898438, 8218.6982421875), (140.95222473144531, 2175.00830078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LCOGJKFAVXDKBI-PHDIDXHHSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00215828397301,"LCOGJKFAVXDKBI-PHDIDXHHSA-N",66446,"CHEBI:32577","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32577",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",{"$nulls":6},126.031694052,"isolevoglucosenone","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2","LCOGJKFAVXDKBI-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",0,1,0,5460915,"http://pubchem.ncbi.nlm.nih.gov/compound/5460915","chebi","isolevoglucosenone///(1R,5R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one///1,6-anhydro-2,3-dideoxy-beta-D-glycero-hex-2-enopyranos-4-ulose///AC1NUTWE///SCHEMBL489017///CHEBI:32577///ZINC22061529///HE259691///6,8-Dioxabicyclo3.2.1oct-3-en-2-one, -///6,8-DIOXABICYCLO[3.2.1]OCT-3-EN-2-ONE,(1R,5R)-///33647-85-7",null,66446,"CHEBI:32577","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32577",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",{"$nulls":6},126.031694052,"isolevoglucosenone","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2","LCOGJKFAVXDKBI-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",0,1,0,5460915,"http://pubchem.ncbi.nlm.nih.gov/compound/5460915","chebi","isolevoglucosenone///(1R,5R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one///1,6-anhydro-2,3-dideoxy-beta-D-glycero-hex-2-enopyranos-4-ulose///AC1NUTWE///SCHEMBL489017///CHEBI:32577///ZINC22061529///HE259691///6,8-Dioxabicyclo3.2.1oct-3-en-2-one, -///6,8-DIOXABICYCLO[3.2.1]OCT-3-EN-2-ONE,(1R,5R)-///33647-85-7",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7019236,3346332.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.852687835693359, 1408.21533203125), (54.851406097412109, 1295.4525146484375), (55.018634796142578, 5815.9287109375), (59.103420257568359, 1641.136474609375), (65.039482116699219, 24497.892578125), (76.569725036621094, 1451.995361328125), (79.952667236328125, 1596.823486328125), (85.621734619140625, 1542.45849609375), (86.007156372070312, 1726.6829833984375), (88.039680480957031, 2233.23876953125), (91.055366516113281, 1944.9161376953125), (93.034065246582031, 11137.56640625), (93.070449829101562, 3846.22412109375), (97.514785766601562, 2816.265625), (98.036865234375, 3377.2841796875), (105.03355407714844, 2483.0712890625), (108.41596221923828, 1667.4652099609375), (111.04409790039062, 2535.541748046875), (121.02880859375, 120447.46875), (121.03936767578125, 6829.55908203125), (122.03236389160156, 1917.726318359375), (131.04940795898438, 8218.6982421875), (140.95222473144531, 2175.00830078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QNXPRMJHYUHYKW-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.37477808434E-3,"QNXPRMJHYUHYKW-UHFFFAOYSA-N",101655,"CHEBI:76246","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76246","An alpha-diketone that is the 3,4-diketo derivative of 2-methyl-5-methylenefuran.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"CHEBI:76246","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N",0,1,0,72193704,"http://pubchem.ncbi.nlm.nih.gov/compound/72193704","chebi","CHEBI:76246///2-methyl-5-methylenefuran-3,4(2H,5H)-dione",null,101655,"CHEBI:76246","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76246","An alpha-diketone that is the 3,4-diketo derivative of 2-methyl-5-methylenefuran.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"CHEBI:76246","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N",0,1,0,72193704,"http://pubchem.ncbi.nlm.nih.gov/compound/72193704","chebi","CHEBI:76246///2-methyl-5-methylenefuran-3,4(2H,5H)-dione",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7019236,3346332.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.852687835693359, 1408.21533203125), (54.851406097412109, 1295.4525146484375), (55.018634796142578, 5815.9287109375), (59.103420257568359, 1641.136474609375), (65.039482116699219, 24497.892578125), (76.569725036621094, 1451.995361328125), (79.952667236328125, 1596.823486328125), (85.621734619140625, 1542.45849609375), (86.007156372070312, 1726.6829833984375), (88.039680480957031, 2233.23876953125), (91.055366516113281, 1944.9161376953125), (93.034065246582031, 11137.56640625), (93.070449829101562, 3846.22412109375), (97.514785766601562, 2816.265625), (98.036865234375, 3377.2841796875), (105.03355407714844, 2483.0712890625), (108.41596221923828, 1667.4652099609375), (111.04409790039062, 2535.541748046875), (121.02880859375, 120447.46875), (121.03936767578125, 6829.55908203125), (122.03236389160156, 1917.726318359375), (131.04940795898438, 8218.6982421875), (140.95222473144531, 2175.00830078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HITOXZPZGPXYHY-UJURSFKZSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00211164032579,"HITOXZPZGPXYHY-UJURSFKZSA-N",41793,"CHEBI:30999","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30999",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1","HITOXZPZGPXYHY-UJURSFKZSA-N",{"$nulls":6},126.031694052,"Levoglucosenone","InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2","HITOXZPZGPXYHY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1","HITOXZPZGPXYHY-UJURSFKZSA-N",0,1,0,699486,"http://pubchem.ncbi.nlm.nih.gov/compound/699486","chebi","Levoglucosenone///37112-31-5///(1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one///UNII-B7N23SN1LB///B7N23SN1LB///CCRIS 4274///BRN 4859778///1,6-anhydro-3,4-dideoxy-beta-D-glycero-hex-3-enopyranos-2-ulose///(1S)-6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one///6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one, (1S)-///AC1Q2AOZ///SCHEMBL7155405///CHEBI:30999///ZINC78169///HITOXZPZGPXYHY-UJURSFKZSA-N///KST-1A4335///1820AE///AR-1A1668///ZINC00078169///AKOS006345460///OR22203///PS-4213///HE011812///HE339051///LS-62202///ZB002780///FT-0627810///L0150///1,6-Anhydro-3,4-dideoxyhex-3-enopyran-2-ulose///W-202534///(1S,?5R)?-6,8-Dioxabicyclo[3.2.1]oct-2-en-4-one",null,41793,"CHEBI:30999","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30999",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1","HITOXZPZGPXYHY-UJURSFKZSA-N",{"$nulls":6},126.031694052,"Levoglucosenone","InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2","HITOXZPZGPXYHY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1","HITOXZPZGPXYHY-UJURSFKZSA-N",0,1,0,699486,"http://pubchem.ncbi.nlm.nih.gov/compound/699486","chebi","Levoglucosenone///37112-31-5///(1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one///UNII-B7N23SN1LB///B7N23SN1LB///CCRIS 4274///BRN 4859778///1,6-anhydro-3,4-dideoxy-beta-D-glycero-hex-3-enopyranos-2-ulose///(1S)-6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one///6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one, (1S)-///AC1Q2AOZ///SCHEMBL7155405///CHEBI:30999///ZINC78169///HITOXZPZGPXYHY-UJURSFKZSA-N///KST-1A4335///1820AE///AR-1A1668///ZINC00078169///AKOS006345460///OR22203///PS-4213///HE011812///HE339051///LS-62202///ZB002780///FT-0627810///L0150///1,6-Anhydro-3,4-dideoxyhex-3-enopyran-2-ulose///W-202534///(1S,?5R)?-6,8-Dioxabicyclo[3.2.1]oct-2-en-4-one",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7019236,3346332.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.852687835693359, 1408.21533203125), (54.851406097412109, 1295.4525146484375), (55.018634796142578, 5815.9287109375), (59.103420257568359, 1641.136474609375), (65.039482116699219, 24497.892578125), (76.569725036621094, 1451.995361328125), (79.952667236328125, 1596.823486328125), (85.621734619140625, 1542.45849609375), (86.007156372070312, 1726.6829833984375), (88.039680480957031, 2233.23876953125), (91.055366516113281, 1944.9161376953125), (93.034065246582031, 11137.56640625), (93.070449829101562, 3846.22412109375), (97.514785766601562, 2816.265625), (98.036865234375, 3377.2841796875), (105.03355407714844, 2483.0712890625), (108.41596221923828, 1667.4652099609375), (111.04409790039062, 2535.541748046875), (121.02880859375, 120447.46875), (121.03936767578125, 6829.55908203125), (122.03236389160156, 1917.726318359375), (131.04940795898438, 8218.6982421875), (140.95222473144531, 2175.00830078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RSZZMVPSHLKFQY-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00555303738404,"RSZZMVPSHLKFQY-UHFFFAOYSA-N",172257,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",0,0,0,{"$nulls":5},172257,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",0,0,0,{"$nulls":5},349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7019236,3346332.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.852687835693359, 1408.21533203125), (54.851406097412109, 1295.4525146484375), (55.018634796142578, 5815.9287109375), (59.103420257568359, 1641.136474609375), (65.039482116699219, 24497.892578125), (76.569725036621094, 1451.995361328125), (79.952667236328125, 1596.823486328125), (85.621734619140625, 1542.45849609375), (86.007156372070312, 1726.6829833984375), (88.039680480957031, 2233.23876953125), (91.055366516113281, 1944.9161376953125), (93.034065246582031, 11137.56640625), (93.070449829101562, 3846.22412109375), (97.514785766601562, 2816.265625), (98.036865234375, 3377.2841796875), (105.03355407714844, 2483.0712890625), (108.41596221923828, 1667.4652099609375), (111.04409790039062, 2535.541748046875), (121.02880859375, 120447.46875), (121.03936767578125, 6829.55908203125), (122.03236389160156, 1917.726318359375), (131.04940795898438, 8218.6982421875), (140.95222473144531, 2175.00830078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HPIGCVXMBGOWTF-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",5.85222137496E-3,"HPIGCVXMBGOWTF-UHFFFAOYSA-N",43513,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"ISOMALTOL","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",0,1,0,18898,"http://pubchem.ncbi.nlm.nih.gov/compound/18898","wikidata","ISOMALTOL///3420-59-5///1-(3-Hydroxy-2-furyl)ethanone///1-(3-hydroxyfuran-2-yl)ethanone///Ethanone, 1-(3-hydroxy-2-furanyl)-///UNII-76NST80C38///iso-maltol///AC1L2D1F///SCHEMBL27812///AC1Q5G47///CTK1C3985///CTK9A5716///3-hydroxyfuran-2-yl methyl ketone///76NST80C38///Ketone, 3-hydroxy-2-furyl methyl///1-(3-Hydroxy-2-furyl)ethanone #///1-(3-hydroxyfuran-2-yl)ethan-1-one///AKOS025296178///ZINC100217569///ZINC100878831///AK321676///HE029041///HE336639///3(2H)-Furanone, 2-(1-hydroxyethylidene)-///3B1-004539///88511-92-6",null,43513,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"ISOMALTOL","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",0,1,0,18898,"http://pubchem.ncbi.nlm.nih.gov/compound/18898","wikidata","ISOMALTOL///3420-59-5///1-(3-Hydroxy-2-furyl)ethanone///1-(3-hydroxyfuran-2-yl)ethanone///Ethanone, 1-(3-hydroxy-2-furanyl)-///UNII-76NST80C38///iso-maltol///AC1L2D1F///SCHEMBL27812///AC1Q5G47///CTK1C3985///CTK9A5716///3-hydroxyfuran-2-yl methyl ketone///76NST80C38///Ketone, 3-hydroxy-2-furyl methyl///1-(3-Hydroxy-2-furyl)ethanone #///1-(3-hydroxyfuran-2-yl)ethan-1-one///AKOS025296178///ZINC100217569///ZINC100878831///AK321676///HE029041///HE336639///3(2H)-Furanone, 2-(1-hydroxyethylidene)-///3B1-004539///88511-92-6",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7019236,3346332.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.852687835693359, 1408.21533203125), (54.851406097412109, 1295.4525146484375), (55.018634796142578, 5815.9287109375), (59.103420257568359, 1641.136474609375), (65.039482116699219, 24497.892578125), (76.569725036621094, 1451.995361328125), (79.952667236328125, 1596.823486328125), (85.621734619140625, 1542.45849609375), (86.007156372070312, 1726.6829833984375), (88.039680480957031, 2233.23876953125), (91.055366516113281, 1944.9161376953125), (93.034065246582031, 11137.56640625), (93.070449829101562, 3846.22412109375), (97.514785766601562, 2816.265625), (98.036865234375, 3377.2841796875), (105.03355407714844, 2483.0712890625), (108.41596221923828, 1667.4652099609375), (111.04409790039062, 2535.541748046875), (121.02880859375, 120447.46875), (121.03936767578125, 6829.55908203125), (122.03236389160156, 1917.726318359375), (131.04940795898438, 8218.6982421875), (140.95222473144531, 2175.00830078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SHVCSCWHWMSGTE-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.905226336e-05,"d":"5.91E-05"},"SHVCSCWHWMSGTE-UHFFFAOYSA-N",113326,"CHEBI:74733","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74733","A pyrimidone that is uracil with a methyl group at position 6.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"6-METHYLURACIL","InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N",0,1,0,12283,"http://pubchem.ncbi.nlm.nih.gov/compound/12283","chebi","6-METHYLURACIL///626-48-2///2,4-Dihydroxy-6-methylpyrimidine///6-methylpyrimidine-2,4(1H,3H)-dione///Pseudothymine///6-methylpyrimidine-2,4-diol///4-Methyluracil///2,4(1H,3H)-Pyrimidinedione, 6-methyl-///Uracil, 6-methyl-///6-Methyl-1H-pyrimidine-2,4-dione///6-Methyl-2,4(1H,3H)-pyrimidinedione///Pseudothymine (VAN)///2,4-Pyrimidinediol, 6-methyl-///NSC 9456///AWD 23-15///UNII-5O052W0G6I///2(1H)-Pyrimidinone, 4-hydroxy-6-methyl-///C5H6N2O2///CHEBI:74733///HSDB 5508///SHVCSCWHWMSGTE-UHFFFAOYSA-N///EINECS 210-949-4///MFCD00006028///AI3-25472///AB-323/25048156///15985-99-6///6-methyl-1,3-dihydropyrimidine-2,4-dione///Metacyl///Methacyl///6-methyl uracil///4-(6)-Methyluracil///PubChem20755///ACMC-20a0ss///ACMC-209n6o///WLN: T6MVMVJ F1///DSSTox_CID_30880///DSSTox_GSID_52308///SCHEMBL60308///24PYRIMIDINEDIONE6methyl///KSC354E4H///ARONIS23909///D115207_ALDRICH///6-methylpyrimidine-2,4-dione///AC1L1Z96///CHEMBL1650614///CTK2F4243///NSC9456///5O052W0G6I///HMS1762E01///ZINC162484",null,113326,"CHEBI:74733","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74733","A pyrimidone that is uracil with a methyl group at position 6.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"6-METHYLURACIL","InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N",0,1,0,12283,"http://pubchem.ncbi.nlm.nih.gov/compound/12283","chebi","6-METHYLURACIL///626-48-2///2,4-Dihydroxy-6-methylpyrimidine///6-methylpyrimidine-2,4(1H,3H)-dione///Pseudothymine///6-methylpyrimidine-2,4-diol///4-Methyluracil///2,4(1H,3H)-Pyrimidinedione, 6-methyl-///Uracil, 6-methyl-///6-Methyl-1H-pyrimidine-2,4-dione///6-Methyl-2,4(1H,3H)-pyrimidinedione///Pseudothymine (VAN)///2,4-Pyrimidinediol, 6-methyl-///NSC 9456///AWD 23-15///UNII-5O052W0G6I///2(1H)-Pyrimidinone, 4-hydroxy-6-methyl-///C5H6N2O2///CHEBI:74733///HSDB 5508///SHVCSCWHWMSGTE-UHFFFAOYSA-N///EINECS 210-949-4///MFCD00006028///AI3-25472///AB-323/25048156///15985-99-6///6-methyl-1,3-dihydropyrimidine-2,4-dione///Metacyl///Methacyl///6-methyl uracil///4-(6)-Methyluracil///PubChem20755///ACMC-20a0ss///ACMC-209n6o///WLN: T6MVMVJ F1///DSSTox_CID_30880///DSSTox_GSID_52308///SCHEMBL60308///24PYRIMIDINEDIONE6methyl///KSC354E4H///ARONIS23909///D115207_ALDRICH///6-methylpyrimidine-2,4-dione///AC1L1Z96///CHEMBL1650614///CTK2F4243///NSC9456///5O052W0G6I///HMS1762E01///ZINC162484",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7019236,3346332.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.852687835693359, 1408.21533203125), (54.851406097412109, 1295.4525146484375), (55.018634796142578, 5815.9287109375), (59.103420257568359, 1641.136474609375), (65.039482116699219, 24497.892578125), (76.569725036621094, 1451.995361328125), (79.952667236328125, 1596.823486328125), (85.621734619140625, 1542.45849609375), (86.007156372070312, 1726.6829833984375), (88.039680480957031, 2233.23876953125), (91.055366516113281, 1944.9161376953125), (93.034065246582031, 11137.56640625), (93.070449829101562, 3846.22412109375), (97.514785766601562, 2816.265625), (98.036865234375, 3377.2841796875), (105.03355407714844, 2483.0712890625), (108.41596221923828, 1667.4652099609375), (111.04409790039062, 2535.541748046875), (121.02880859375, 120447.46875), (121.03936767578125, 6829.55908203125), (122.03236389160156, 1917.726318359375), (131.04940795898438, 8218.6982421875), (140.95222473144531, 2175.00830078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WLDPWZQYAVZTTP-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.02265530322E-4,"WLDPWZQYAVZTTP-UHFFFAOYSA-N",134877,"CHEBI:74743","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74743","An imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 1 and 2 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-Methyl-1H-imidazole-2-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N",0,1,0,557678,"http://pubchem.ncbi.nlm.nih.gov/compound/557678","chebi","1-Methyl-1H-imidazole-2-carboxylic acid///20485-43-2///1-methylimidazole-2-carboxylic acid///WLDPWZQYAVZTTP-UHFFFAOYSA-N///1-METHYL-1H-2-IMIDAZOLECARBOXYLIC ACID///PubChem8048///AC1LBGQT///ACMC-209fas///AC1Q3YYC///AC1Q5UGD///MEIMD(2)-OH///KSC205S8R///SCHEMBL114011///Jsp004187///SCHEMBL17510050///CHEBI:74743///CTK1A5988///ACN-P000772///ACT07511///ANW-24098///AR-1C4345///MFCD01863421///N-methyl-imidazole-2-carboxylic acid///SBB085637///ZINC19735770///AKOS000122544///AC-3085///CC20801///CM-1469///CS20745///MCULE-4526628775///PB21787///PS-3341///QC-1215///RP00802///Imidazole-2-carboxylic acid, 1-methyl-///AJ-35438///AK-28560///AM803482///BR-28560///HE178178///KB-12760///SC-02310///SY003797///1H-Imidazole-2-carboxylicacid, 1-methyl-///1-Methyl-1H-imidazole-2-carboxylic acid #///1-METHYL-2-IMIDAZOLECARBOXYLIC ACID///AB0023284///AB1001743///Lithium 1-Methyl-1H-imidazole-2-carboxylat",null,134877,"CHEBI:74743","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74743","An imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 1 and 2 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-Methyl-1H-imidazole-2-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N",0,1,0,557678,"http://pubchem.ncbi.nlm.nih.gov/compound/557678","chebi","1-Methyl-1H-imidazole-2-carboxylic acid///20485-43-2///1-methylimidazole-2-carboxylic acid///WLDPWZQYAVZTTP-UHFFFAOYSA-N///1-METHYL-1H-2-IMIDAZOLECARBOXYLIC ACID///PubChem8048///AC1LBGQT///ACMC-209fas///AC1Q3YYC///AC1Q5UGD///MEIMD(2)-OH///KSC205S8R///SCHEMBL114011///Jsp004187///SCHEMBL17510050///CHEBI:74743///CTK1A5988///ACN-P000772///ACT07511///ANW-24098///AR-1C4345///MFCD01863421///N-methyl-imidazole-2-carboxylic acid///SBB085637///ZINC19735770///AKOS000122544///AC-3085///CC20801///CM-1469///CS20745///MCULE-4526628775///PB21787///PS-3341///QC-1215///RP00802///Imidazole-2-carboxylic acid, 1-methyl-///AJ-35438///AK-28560///AM803482///BR-28560///HE178178///KB-12760///SC-02310///SY003797///1H-Imidazole-2-carboxylicacid, 1-methyl-///1-Methyl-1H-imidazole-2-carboxylic acid #///1-METHYL-2-IMIDAZOLECARBOXYLIC ACID///AB0023284///AB1001743///Lithium 1-Methyl-1H-imidazole-2-carboxylat",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7019236,3346332.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.852687835693359, 1408.21533203125), (54.851406097412109, 1295.4525146484375), (55.018634796142578, 5815.9287109375), (59.103420257568359, 1641.136474609375), (65.039482116699219, 24497.892578125), (76.569725036621094, 1451.995361328125), (79.952667236328125, 1596.823486328125), (85.621734619140625, 1542.45849609375), (86.007156372070312, 1726.6829833984375), (88.039680480957031, 2233.23876953125), (91.055366516113281, 1944.9161376953125), (93.034065246582031, 11137.56640625), (93.070449829101562, 3846.22412109375), (97.514785766601562, 2816.265625), (98.036865234375, 3377.2841796875), (105.03355407714844, 2483.0712890625), (108.41596221923828, 1667.4652099609375), (111.04409790039062, 2535.541748046875), (121.02880859375, 120447.46875), (121.03936767578125, 6829.55908203125), (122.03236389160156, 1917.726318359375), (131.04940795898438, 8218.6982421875), (140.95222473144531, 2175.00830078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JYKNMRPMJXDBJS-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.51469055086e-05,"d":"3.51E-05"},"JYKNMRPMJXDBJS-UHFFFAOYSA-N",58923,"CHEBI:74745","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74745","An  imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 2 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methyl-1H-imidazole-2-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N",0,1,0,557497,"http://pubchem.ncbi.nlm.nih.gov/compound/557497","chebi","4-Methyl-1H-imidazole-2-carboxylic acid///70631-93-5///5-methyl-1H-imidazole-2-carboxylic acid///AC1LBGEB///AC1Q2OJL///AC1Q5UFO///Ambcb4401881///SCHEMBL148063///CHEBI:74745///CTK5D2680///JYKNMRPMJXDBJS-UHFFFAOYSA-N///ACN-P001152///ANW-60163///AR-1G3282///ZINC19093618///AKOS005174592///AKOS006230707///AKOS025394819///AB53262///RP00809///Imidazole-2-carboxylic acid, 4-methyl-///AJ-72174///AK-29453///AN-37730///HE029058///HE142438///KB-39765///4-Methyl-1H-imidazole-2-carboxylic acid #///AB0042026///AB1008871///DB-074328///TR-039386///FT-0083364///FT-0649955///ST24044861///Y9876///4-METHYL-1H-IMIDAZOLE-2-CARBOXYLICACID///Y-5586///4-METHYL-3H-IMIDAZOLE-2-CARBOXYLIC ACID///I14-13202",null,58923,"CHEBI:74745","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74745","An  imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 2 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methyl-1H-imidazole-2-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N",0,1,0,557497,"http://pubchem.ncbi.nlm.nih.gov/compound/557497","chebi","4-Methyl-1H-imidazole-2-carboxylic acid///70631-93-5///5-methyl-1H-imidazole-2-carboxylic acid///AC1LBGEB///AC1Q2OJL///AC1Q5UFO///Ambcb4401881///SCHEMBL148063///CHEBI:74745///CTK5D2680///JYKNMRPMJXDBJS-UHFFFAOYSA-N///ACN-P001152///ANW-60163///AR-1G3282///ZINC19093618///AKOS005174592///AKOS006230707///AKOS025394819///AB53262///RP00809///Imidazole-2-carboxylic acid, 4-methyl-///AJ-72174///AK-29453///AN-37730///HE029058///HE142438///KB-39765///4-Methyl-1H-imidazole-2-carboxylic acid #///AB0042026///AB1008871///DB-074328///TR-039386///FT-0083364///FT-0649955///ST24044861///Y9876///4-METHYL-1H-IMIDAZOLE-2-CARBOXYLICACID///Y-5586///4-METHYL-3H-IMIDAZOLE-2-CARBOXYLIC ACID///I14-13202",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7019236,3346332.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.852687835693359, 1408.21533203125), (54.851406097412109, 1295.4525146484375), (55.018634796142578, 5815.9287109375), (59.103420257568359, 1641.136474609375), (65.039482116699219, 24497.892578125), (76.569725036621094, 1451.995361328125), (79.952667236328125, 1596.823486328125), (85.621734619140625, 1542.45849609375), (86.007156372070312, 1726.6829833984375), (88.039680480957031, 2233.23876953125), (91.055366516113281, 1944.9161376953125), (93.034065246582031, 11137.56640625), (93.070449829101562, 3846.22412109375), (97.514785766601562, 2816.265625), (98.036865234375, 3377.2841796875), (105.03355407714844, 2483.0712890625), (108.41596221923828, 1667.4652099609375), (111.04409790039062, 2535.541748046875), (121.02880859375, 120447.46875), (121.03936767578125, 6829.55908203125), (122.03236389160156, 1917.726318359375), (131.04940795898438, 8218.6982421875), (140.95222473144531, 2175.00830078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PRJKNHOMHKJCEJ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000146561506182,"PRJKNHOMHKJCEJ-UHFFFAOYSA-N",96144,"CHEBI:70804///CHEBI:16974///CHEBI:57969","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70804///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16974///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57969","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-4-yl group.///An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-5-yl group.///Conjugate base of imidazol-4-ylacetic acid; major species at pH 7.3.","C5H6N2O2","HMDB02024","http://www.hmdb.ca/metabolites/HMDB02024",null,"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","PRJKNHOMHKJCEJ-UHFFFAOYSA-N",null,"C02835","http://www.genome.jp/dbget-bin/www_bget?C02835",null,null,"4-IMIDAZOLEACETATE",126.042927432,"Imidazole-4-acetic acid","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","PRJKNHOMHKJCEJ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","PRJKNHOMHKJCEJ-UHFFFAOYSA-N",0,1,0,96215,"http://pubchem.ncbi.nlm.nih.gov/compound/96215","msmls///chebi///metacyc///hmdb","Imidazole-4-acetic acid///645-65-8///imidazoleacetic acid///2-(1H-imidazol-5-yl)acetic acid///4(5)-Imidazoleacetate///Imidazolyl-4-acetic acid///IMAC///1H-Imidazole-4-acetic acid///4-Imidazoleacetic acid///4-Imidazoleacetate///(1H-Imidazol-4-yl)-acetic acid///Imidazole-4-acetate///1H-Imidazol-4-ylacetic acid///Lopac-I-0375///Imidazole acetate///Imidazole acetic acid///CHEBI:16974///imidazol-4-ylacetic acid///CHEMBL784///PRJKNHOMHKJCEJ-UHFFFAOYSA-N///2-(1H-imidazol-4-yl)acetic acid///2-(3H-imidazol-4-yl)acetic acid///ST057591///2-imidazol-4-ylacetic acid///IZC///30581-89-6 (Parent)///zlchem 872///imidazole-4acetic acid///Imidazole-4-aceticacid///Spectrum_001878///SpecPlus_000672///Imidazole-5-acetic acid///SCHEMBL49///AC1L3VZN///AC1Q1GTT///1H-Imidazole-5-aceticacid///Biomol-NT_000244///UNII-IGZ30Z24EJ///Imidazoleacetic acid (VAN)///IGZ30Z24EJ///Lopac0_000609///1H-imidazol-5-ylacetic acid///KBioSS_002404///DivK1c_006768///BPBio1_000793///1H-Imidazol-4-ylacetic acid #///BDBM85712///CHEBI:70804///CTK2F3566///CTK7J2192",null,96144,"CHEBI:70804///CHEBI:16974///CHEBI:57969","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70804///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16974///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57969","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-4-yl group.///An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-5-yl group.///Conjugate base of imidazol-4-ylacetic acid; major species at pH 7.3.","C5H6N2O2","HMDB02024","http://www.hmdb.ca/metabolites/HMDB02024",null,"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","PRJKNHOMHKJCEJ-UHFFFAOYSA-N",null,"C02835","http://www.genome.jp/dbget-bin/www_bget?C02835",null,null,"4-IMIDAZOLEACETATE",126.042927432,"Imidazole-4-acetic acid","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","PRJKNHOMHKJCEJ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","PRJKNHOMHKJCEJ-UHFFFAOYSA-N",0,1,0,96215,"http://pubchem.ncbi.nlm.nih.gov/compound/96215","msmls///chebi///metacyc///hmdb","Imidazole-4-acetic acid///645-65-8///imidazoleacetic acid///2-(1H-imidazol-5-yl)acetic acid///4(5)-Imidazoleacetate///Imidazolyl-4-acetic acid///IMAC///1H-Imidazole-4-acetic acid///4-Imidazoleacetic acid///4-Imidazoleacetate///(1H-Imidazol-4-yl)-acetic acid///Imidazole-4-acetate///1H-Imidazol-4-ylacetic acid///Lopac-I-0375///Imidazole acetate///Imidazole acetic acid///CHEBI:16974///imidazol-4-ylacetic acid///CHEMBL784///PRJKNHOMHKJCEJ-UHFFFAOYSA-N///2-(1H-imidazol-4-yl)acetic acid///2-(3H-imidazol-4-yl)acetic acid///ST057591///2-imidazol-4-ylacetic acid///IZC///30581-89-6 (Parent)///zlchem 872///imidazole-4acetic acid///Imidazole-4-aceticacid///Spectrum_001878///SpecPlus_000672///Imidazole-5-acetic acid///SCHEMBL49///AC1L3VZN///AC1Q1GTT///1H-Imidazole-5-aceticacid///Biomol-NT_000244///UNII-IGZ30Z24EJ///Imidazoleacetic acid (VAN)///IGZ30Z24EJ///Lopac0_000609///1H-imidazol-5-ylacetic acid///KBioSS_002404///DivK1c_006768///BPBio1_000793///1H-Imidazol-4-ylacetic acid #///BDBM85712///CHEBI:70804///CTK2F3566///CTK7J2192",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7019236,3346332.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.852687835693359, 1408.21533203125), (54.851406097412109, 1295.4525146484375), (55.018634796142578, 5815.9287109375), (59.103420257568359, 1641.136474609375), (65.039482116699219, 24497.892578125), (76.569725036621094, 1451.995361328125), (79.952667236328125, 1596.823486328125), (85.621734619140625, 1542.45849609375), (86.007156372070312, 1726.6829833984375), (88.039680480957031, 2233.23876953125), (91.055366516113281, 1944.9161376953125), (93.034065246582031, 11137.56640625), (93.070449829101562, 3846.22412109375), (97.514785766601562, 2816.265625), (98.036865234375, 3377.2841796875), (105.03355407714844, 2483.0712890625), (108.41596221923828, 1667.4652099609375), (111.04409790039062, 2535.541748046875), (121.02880859375, 120447.46875), (121.03936767578125, 6829.55908203125), (122.03236389160156, 1917.726318359375), (131.04940795898438, 8218.6982421875), (140.95222473144531, 2175.00830078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JREJQAWGQCMSIY-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00015007628051,"JREJQAWGQCMSIY-UHFFFAOYSA-N",56959,"CHEBI:74737","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74737","A member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group substituents at position 5.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-methyl-1H-pyrazole-5-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N",0,1,0,643158,"http://pubchem.ncbi.nlm.nih.gov/compound/643158","chebi","1-methyl-1H-pyrazole-5-carboxylic acid///16034-46-1///1-methylpyrazole-5-carboxylic acid///2-Methyl-2H-pyrazole-3-carboxylic acid///2-methylpyrazole-3-carboxylic acid///1H-pyrazole-5-carboxylic acid, 1-methyl-///CHEBI:74737///5-Carboxy-1-methyl-1H-pyrazole///JREJQAWGQCMSIY-UHFFFAOYSA-N///1-Methyl-1H-pyrazole-5-carboxylicacid///2H-Pyrazole-3-carboxylic acid, 2-methyl-///ZERO/005135///ACMC-209dkx///AC1LD6M5///AC1Q40EK///KSC173G6T///SCHEMBL262323///CHEMBL2287221///CTK0H3369///BB_SC-6188///ALBB-000283///ZINC1049740///ANW-21871///BBL001461///MFCD00464253///SBB000007///STK301313///AKOS000301200///1-methyl-1H-pyrazol-5-carboxylic acid///2-Methyl-2H-pyrazole-3-carboxylicacid///AC-7334///AN-3094///CM-1832///CS17278///LS20083///MCULE-2921786113///PB26026///PS-5369///QC-4532///RP00801///TRA0033802///VP20003///1H-Pyrazole-5-carboxylicacid, 1-methyl-///AJ-24813///AK-33521///BAS 00380246///BC649926///HE029053///HE178301///KB-12797///KB-94556///SC-25328///ST005602///SY005770///1-METHYL-5-PYRAZOLECARBOXYLIC ACID///AB0022585///AB1000572///DB-025018///ST2415401///TC-060575///WT-130153///4CH-012464///AM20080432///FT-0601808///M2494///METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID///W3480///EN300-31077///C-8138///M80042///I04-0391///InChI=1/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9",null,56959,"CHEBI:74737","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74737","A member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group substituents at position 5.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-methyl-1H-pyrazole-5-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N",0,1,0,643158,"http://pubchem.ncbi.nlm.nih.gov/compound/643158","chebi","1-methyl-1H-pyrazole-5-carboxylic acid///16034-46-1///1-methylpyrazole-5-carboxylic acid///2-Methyl-2H-pyrazole-3-carboxylic acid///2-methylpyrazole-3-carboxylic acid///1H-pyrazole-5-carboxylic acid, 1-methyl-///CHEBI:74737///5-Carboxy-1-methyl-1H-pyrazole///JREJQAWGQCMSIY-UHFFFAOYSA-N///1-Methyl-1H-pyrazole-5-carboxylicacid///2H-Pyrazole-3-carboxylic acid, 2-methyl-///ZERO/005135///ACMC-209dkx///AC1LD6M5///AC1Q40EK///KSC173G6T///SCHEMBL262323///CHEMBL2287221///CTK0H3369///BB_SC-6188///ALBB-000283///ZINC1049740///ANW-21871///BBL001461///MFCD00464253///SBB000007///STK301313///AKOS000301200///1-methyl-1H-pyrazol-5-carboxylic acid///2-Methyl-2H-pyrazole-3-carboxylicacid///AC-7334///AN-3094///CM-1832///CS17278///LS20083///MCULE-2921786113///PB26026///PS-5369///QC-4532///RP00801///TRA0033802///VP20003///1H-Pyrazole-5-carboxylicacid, 1-methyl-///AJ-24813///AK-33521///BAS 00380246///BC649926///HE029053///HE178301///KB-12797///KB-94556///SC-25328///ST005602///SY005770///1-METHYL-5-PYRAZOLECARBOXYLIC ACID///AB0022585///AB1000572///DB-025018///ST2415401///TC-060575///WT-130153///4CH-012464///AM20080432///FT-0601808///M2494///METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID///W3480///EN300-31077///C-8138///M80042///I04-0391///InChI=1/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7019236,3346332.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.852687835693359, 1408.21533203125), (54.851406097412109, 1295.4525146484375), (55.018634796142578, 5815.9287109375), (59.103420257568359, 1641.136474609375), (65.039482116699219, 24497.892578125), (76.569725036621094, 1451.995361328125), (79.952667236328125, 1596.823486328125), (85.621734619140625, 1542.45849609375), (86.007156372070312, 1726.6829833984375), (88.039680480957031, 2233.23876953125), (91.055366516113281, 1944.9161376953125), (93.034065246582031, 11137.56640625), (93.070449829101562, 3846.22412109375), (97.514785766601562, 2816.265625), (98.036865234375, 3377.2841796875), (105.03355407714844, 2483.0712890625), (108.41596221923828, 1667.4652099609375), (111.04409790039062, 2535.541748046875), (121.02880859375, 120447.46875), (121.03936767578125, 6829.55908203125), (122.03236389160156, 1917.726318359375), (131.04940795898438, 8218.6982421875), (140.95222473144531, 2175.00830078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RWQNBRDOKXIBIV-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.905226336e-05,"d":"5.91E-05"},"RWQNBRDOKXIBIV-UHFFFAOYSA-N",110500,"CHEBI:17821","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17821","A pyrimidine nucleobase that is uracil in which the hydrogen at position 5 is replaced by a methyl group.","C5H6N2O2","HMDB00262","http://www.hmdb.ca/metabolites/HMDB00262",null,"InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N",null,"C00178","http://www.genome.jp/dbget-bin/www_bget?C00178",null,null,"THYMINE",126.042927432,"thymine","InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N",0,1,0,1135,"http://pubchem.ncbi.nlm.nih.gov/compound/1135","chebi///msmls///wikidata///metacyc///hmdb","thymine///5-methyluracil///65-71-4///Thymin///2,4-Dihydroxy-5-methylpyrimidine///2,4(1H,3H)-Pyrimidinedione, 5-methyl-///5-methylpyrimidine-2,4(1H,3H)-dione///5-methyl-2,4(1H,3H)-pyrimidinedione///Thymin (purine base)///5-Methyl Uracil///5-Methylpyrimidine-2,4-dione///5-Methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione///5-methyl-1H-pyrimidine-2,4-dione///CCRIS 5584///CHEBI:17821///5-Methyl-2,4-dihydroxypyrimidine///NSC14705///CHEMBL993///4-Hydroxy-5-methylpyrimidin-2(1H)-one///AI3-25479///RWQNBRDOKXIBIV-UHFFFAOYSA-N///EINECS 200-616-1///NSC 14705///3059-73-2///5-methyl-1,3-dihydropyrimidine-2,4-dione///Thymine-t///5-methyl-uracil///Thymine (VAN)///(3H)Methylthymidine///Methyl-3H thymidine///Thymine (8CI)///PubChem9313///Thymine-2-14C///AC1L1ASZ///5-methy uracil(Thymine)///UNII-QR26YLT7LT///ACMC-1BI1O///QR26YLT7LT///Epitope ID:167476///Thymine (VAN) (8CI)///AC1Q2QH4///SCHEMBL5235///DSSTox_CID_30914///DSSTox_GSID_52342///5-methylpyrimidine-2,4-diol///KSC492E2J///T0376_SIGMA///T0895_SIGMA///T1033_SIGMA///T9019_SIGMA",null,110500,"CHEBI:17821","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17821","A pyrimidine nucleobase that is uracil in which the hydrogen at position 5 is replaced by a methyl group.","C5H6N2O2","HMDB00262","http://www.hmdb.ca/metabolites/HMDB00262",null,"InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N",null,"C00178","http://www.genome.jp/dbget-bin/www_bget?C00178",null,null,"THYMINE",126.042927432,"thymine","InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N",0,1,0,1135,"http://pubchem.ncbi.nlm.nih.gov/compound/1135","chebi///msmls///wikidata///metacyc///hmdb","thymine///5-methyluracil///65-71-4///Thymin///2,4-Dihydroxy-5-methylpyrimidine///2,4(1H,3H)-Pyrimidinedione, 5-methyl-///5-methylpyrimidine-2,4(1H,3H)-dione///5-methyl-2,4(1H,3H)-pyrimidinedione///Thymin (purine base)///5-Methyl Uracil///5-Methylpyrimidine-2,4-dione///5-Methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione///5-methyl-1H-pyrimidine-2,4-dione///CCRIS 5584///CHEBI:17821///5-Methyl-2,4-dihydroxypyrimidine///NSC14705///CHEMBL993///4-Hydroxy-5-methylpyrimidin-2(1H)-one///AI3-25479///RWQNBRDOKXIBIV-UHFFFAOYSA-N///EINECS 200-616-1///NSC 14705///3059-73-2///5-methyl-1,3-dihydropyrimidine-2,4-dione///Thymine-t///5-methyl-uracil///Thymine (VAN)///(3H)Methylthymidine///Methyl-3H thymidine///Thymine (8CI)///PubChem9313///Thymine-2-14C///AC1L1ASZ///5-methy uracil(Thymine)///UNII-QR26YLT7LT///ACMC-1BI1O///QR26YLT7LT///Epitope ID:167476///Thymine (VAN) (8CI)///AC1Q2QH4///SCHEMBL5235///DSSTox_CID_30914///DSSTox_GSID_52342///5-methylpyrimidine-2,4-diol///KSC492E2J///T0376_SIGMA///T0895_SIGMA///T1033_SIGMA///T9019_SIGMA",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7019236,3346332.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.852687835693359, 1408.21533203125), (54.851406097412109, 1295.4525146484375), (55.018634796142578, 5815.9287109375), (59.103420257568359, 1641.136474609375), (65.039482116699219, 24497.892578125), (76.569725036621094, 1451.995361328125), (79.952667236328125, 1596.823486328125), (85.621734619140625, 1542.45849609375), (86.007156372070312, 1726.6829833984375), (88.039680480957031, 2233.23876953125), (91.055366516113281, 1944.9161376953125), (93.034065246582031, 11137.56640625), (93.070449829101562, 3846.22412109375), (97.514785766601562, 2816.265625), (98.036865234375, 3377.2841796875), (105.03355407714844, 2483.0712890625), (108.41596221923828, 1667.4652099609375), (111.04409790039062, 2535.541748046875), (121.02880859375, 120447.46875), (121.03936767578125, 6829.55908203125), (122.03236389160156, 1917.726318359375), (131.04940795898438, 8218.6982421875), (140.95222473144531, 2175.00830078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ULHLTDXPKWELHQ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.39053923365e-06,"d":"2.39E-06"},"ULHLTDXPKWELHQ-UHFFFAOYSA-N",122112,"CHEBI:74747","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74747","An imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 4 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)","ULHLTDXPKWELHQ-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methyl-1H-imidazole-5-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)","ULHLTDXPKWELHQ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)","ULHLTDXPKWELHQ-UHFFFAOYSA-N",0,1,0,73825,"http://pubchem.ncbi.nlm.nih.gov/compound/73825","chebi","4-Methyl-1H-imidazole-5-carboxylic acid///1457-59-6///5-methyl-1H-imidazole-4-carboxylic acid///5-Methyl-3H-imidazole-4-carboxylic acid///5-Methyl-4-imidazolecarboxylic Acid///Imidazole-5-carboxylic acid, 4-methyl-///1H-Imidazole-5-carboxylicacid, 4-methyl-///5-Methyl-1H-4-carboxylic acid///AC1Q5UGM///AC1L2KL7///Ambcb4402344///SCHEMBL266474///CHEBI:74747///CTK0H7878///ULHLTDXPKWELHQ-UHFFFAOYSA-N///ZINC2004010///EINECS 215-944-0///AR-1J2288///SBB050979///STK897772///AKOS005173403///AKOS005638916///Imidazole-5-carboxylic acid,4-methyl-///MCULE-8395032119///1H-Imidazole-5-carboxylicacid,4-methyl-///AJ-63487///AK153096///AM803223///HE029061///HE130241///KB-99211///SY022377///1H-Imidazole-5-carboxylic acid, 4-methyl-///DB-063623///KB-246546///KB-297102///TC-307924///TR-050396///4CH-025106///BB 0253702///R2712///ST24043877///M57015///Y-7301///AB01332349-02///S14-2813",null,122112,"CHEBI:74747","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74747","An imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 4 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)","ULHLTDXPKWELHQ-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methyl-1H-imidazole-5-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)","ULHLTDXPKWELHQ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)","ULHLTDXPKWELHQ-UHFFFAOYSA-N",0,1,0,73825,"http://pubchem.ncbi.nlm.nih.gov/compound/73825","chebi","4-Methyl-1H-imidazole-5-carboxylic acid///1457-59-6///5-methyl-1H-imidazole-4-carboxylic acid///5-Methyl-3H-imidazole-4-carboxylic acid///5-Methyl-4-imidazolecarboxylic Acid///Imidazole-5-carboxylic acid, 4-methyl-///1H-Imidazole-5-carboxylicacid, 4-methyl-///5-Methyl-1H-4-carboxylic acid///AC1Q5UGM///AC1L2KL7///Ambcb4402344///SCHEMBL266474///CHEBI:74747///CTK0H7878///ULHLTDXPKWELHQ-UHFFFAOYSA-N///ZINC2004010///EINECS 215-944-0///AR-1J2288///SBB050979///STK897772///AKOS005173403///AKOS005638916///Imidazole-5-carboxylic acid,4-methyl-///MCULE-8395032119///1H-Imidazole-5-carboxylicacid,4-methyl-///AJ-63487///AK153096///AM803223///HE029061///HE130241///KB-99211///SY022377///1H-Imidazole-5-carboxylic acid, 4-methyl-///DB-063623///KB-246546///KB-297102///TC-307924///TR-050396///4CH-025106///BB 0253702///R2712///ST24043877///M57015///Y-7301///AB01332349-02///S14-2813",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7019236,3346332.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.852687835693359, 1408.21533203125), (54.851406097412109, 1295.4525146484375), (55.018634796142578, 5815.9287109375), (59.103420257568359, 1641.136474609375), (65.039482116699219, 24497.892578125), (76.569725036621094, 1451.995361328125), (79.952667236328125, 1596.823486328125), (85.621734619140625, 1542.45849609375), (86.007156372070312, 1726.6829833984375), (88.039680480957031, 2233.23876953125), (91.055366516113281, 1944.9161376953125), (93.034065246582031, 11137.56640625), (93.070449829101562, 3846.22412109375), (97.514785766601562, 2816.265625), (98.036865234375, 3377.2841796875), (105.03355407714844, 2483.0712890625), (108.41596221923828, 1667.4652099609375), (111.04409790039062, 2535.541748046875), (121.02880859375, 120447.46875), (121.03936767578125, 6829.55908203125), (122.03236389160156, 1917.726318359375), (131.04940795898438, 8218.6982421875), (140.95222473144531, 2175.00830078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UPPPWUOZCSMDTR-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.5621500376e-05,"d":"9.56E-05"},"UPPPWUOZCSMDTR-UHFFFAOYSA-N",123161,"CHEBI:74741","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74741","A member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group at position 4.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)","UPPPWUOZCSMDTR-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-methyl-1H-pyrazole-4-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)","UPPPWUOZCSMDTR-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)","UPPPWUOZCSMDTR-UHFFFAOYSA-N",0,1,0,643160,"http://pubchem.ncbi.nlm.nih.gov/compound/643160","chebi","1-methyl-1H-pyrazole-4-carboxylic acid///5952-92-1///1-Methyl-4-pyrazolecarboxylic acid///1-methylpyrazole-4-carboxylic acid///1H-pyrazole-4-carboxylic acid, 1-methyl-///CHEMBL393429///CHEBI:74741///4-Carboxy-1-methyl-1H-pyrazole///1-methylpyrazole-4-carboxylicacid///UPPPWUOZCSMDTR-UHFFFAOYSA-N///zlchem 1243///PubChem16306///PubChem20860///BAS 10145669///AC1LD6MB///AC1Q3YSK///ACMC-209me3///KSC275C4L///SCHEMBL248730///682063_ALDRICH///CTK1H5145///ZLE0018///1-methylpyrazol-4-carboxylic acid///BB_SC-6364///ACN-C001016///ACN-S004301///ALBB-000147///ZINC1088698///1-methyl-pyrazole-4-carboxylic acid///ANW-33289///BBL015776///BDBM50216522///CM-029///GEO-03720///MFCD00159641///SBB000052///STK256630///Methyl-1H-pyrazole-4-carboxylic acid///AKOS000206893///ACN-001016///CS19177///MCULE-4399518565///PB27447///PS-3985///QC-2449///RP19674///RP19677///TRA-0197841///1-methyl-1 h-pyrazole-4-carboxylic acid///AJ-25017",null,123161,"CHEBI:74741","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74741","A member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group at position 4.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)","UPPPWUOZCSMDTR-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-methyl-1H-pyrazole-4-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)","UPPPWUOZCSMDTR-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)","UPPPWUOZCSMDTR-UHFFFAOYSA-N",0,1,0,643160,"http://pubchem.ncbi.nlm.nih.gov/compound/643160","chebi","1-methyl-1H-pyrazole-4-carboxylic acid///5952-92-1///1-Methyl-4-pyrazolecarboxylic acid///1-methylpyrazole-4-carboxylic acid///1H-pyrazole-4-carboxylic acid, 1-methyl-///CHEMBL393429///CHEBI:74741///4-Carboxy-1-methyl-1H-pyrazole///1-methylpyrazole-4-carboxylicacid///UPPPWUOZCSMDTR-UHFFFAOYSA-N///zlchem 1243///PubChem16306///PubChem20860///BAS 10145669///AC1LD6MB///AC1Q3YSK///ACMC-209me3///KSC275C4L///SCHEMBL248730///682063_ALDRICH///CTK1H5145///ZLE0018///1-methylpyrazol-4-carboxylic acid///BB_SC-6364///ACN-C001016///ACN-S004301///ALBB-000147///ZINC1088698///1-methyl-pyrazole-4-carboxylic acid///ANW-33289///BBL015776///BDBM50216522///CM-029///GEO-03720///MFCD00159641///SBB000052///STK256630///Methyl-1H-pyrazole-4-carboxylic acid///AKOS000206893///ACN-001016///CS19177///MCULE-4399518565///PB27447///PS-3985///QC-2449///RP19674///RP19677///TRA-0197841///1-methyl-1 h-pyrazole-4-carboxylic acid///AJ-25017",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7019236,3346332.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.852687835693359, 1408.21533203125), (54.851406097412109, 1295.4525146484375), (55.018634796142578, 5815.9287109375), (59.103420257568359, 1641.136474609375), (65.039482116699219, 24497.892578125), (76.569725036621094, 1451.995361328125), (79.952667236328125, 1596.823486328125), (85.621734619140625, 1542.45849609375), (86.007156372070312, 1726.6829833984375), (88.039680480957031, 2233.23876953125), (91.055366516113281, 1944.9161376953125), (93.034065246582031, 11137.56640625), (93.070449829101562, 3846.22412109375), (97.514785766601562, 2816.265625), (98.036865234375, 3377.2841796875), (105.03355407714844, 2483.0712890625), (108.41596221923828, 1667.4652099609375), (111.04409790039062, 2535.541748046875), (121.02880859375, 120447.46875), (121.03936767578125, 6829.55908203125), (122.03236389160156, 1917.726318359375), (131.04940795898438, 8218.6982421875), (140.95222473144531, 2175.00830078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QAFBDRSXXHEXGB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.97501707513E-4,"QAFBDRSXXHEXGB-UHFFFAOYSA-N",98314,"CHEBI:70801","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70801","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-1-yl group.","C5H6N2O2","HMDB29736","http://www.hmdb.ca/metabolites/HMDB29736",null,"InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)","QAFBDRSXXHEXGB-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"2-(1H-Imidazol-1-Yl)Acetic Acid","InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)","QAFBDRSXXHEXGB-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)","QAFBDRSXXHEXGB-UHFFFAOYSA-N",0,1,0,656129,"http://pubchem.ncbi.nlm.nih.gov/compound/656129","chebi///hmdb","2-(1H-Imidazol-1-Yl)Acetic Acid///Imidazol-1-yl-acetic acid///22884-10-2///1H-imidazole-1-acetic acid///1H-imidazol-1-ylacetic acid///(1-Imidazolyl)acetic Acid///1-Imidazoleacetic Acid///imidazol-1-ylacetic acid///imidazol-1-yl acetic acid///2-imidazol-1-ylacetic acid///CHEBI:70801///Imidazole-1-acetic acid///1-(Carboxymethyl)imidazole///UNII-WHC1J1G932///2-(1-Imidazolyl)acetic Acid///2-(imidazol-1-yl)acetic acid///CHEMBL297390///2-(imidazole-1-yl)-acetic acid///2-imidazolylacetic acid///AC1LCU9F///Imidazol-1-yl-aceticacid///AC1Q75UT///1h-imidazolylacetic acid hcl///ACMC-1CB43///SCHEMBL77978///2-(N-Imidazolyl)acetic Acid///KSC201S8N///MLS000074022///1H-imidazole-1-ylacetic acid///IMI045///WHC1J1G932///Jsp004612///[1H-imidazol-1-yl]acetic acid///CTK1A1986///QAFBDRSXXHEXGB-UHFFFAOYSA-///QAFBDRSXXHEXGB-UHFFFAOYSA-N///BB_SC-8405///HMS1684C18///HMS2349E08///Zoledronic acid related compound A///ACN-S002893///ALBB-000273///AN-102///ANW-24984///BBL001468///BDBM50026406///CI-122///MFCD01721800///SBB010182///STK260846",null,98314,"CHEBI:70801","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70801","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-1-yl group.","C5H6N2O2","HMDB29736","http://www.hmdb.ca/metabolites/HMDB29736",null,"InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)","QAFBDRSXXHEXGB-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"2-(1H-Imidazol-1-Yl)Acetic Acid","InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)","QAFBDRSXXHEXGB-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)","QAFBDRSXXHEXGB-UHFFFAOYSA-N",0,1,0,656129,"http://pubchem.ncbi.nlm.nih.gov/compound/656129","chebi///hmdb","2-(1H-Imidazol-1-Yl)Acetic Acid///Imidazol-1-yl-acetic acid///22884-10-2///1H-imidazole-1-acetic acid///1H-imidazol-1-ylacetic acid///(1-Imidazolyl)acetic Acid///1-Imidazoleacetic Acid///imidazol-1-ylacetic acid///imidazol-1-yl acetic acid///2-imidazol-1-ylacetic acid///CHEBI:70801///Imidazole-1-acetic acid///1-(Carboxymethyl)imidazole///UNII-WHC1J1G932///2-(1-Imidazolyl)acetic Acid///2-(imidazol-1-yl)acetic acid///CHEMBL297390///2-(imidazole-1-yl)-acetic acid///2-imidazolylacetic acid///AC1LCU9F///Imidazol-1-yl-aceticacid///AC1Q75UT///1h-imidazolylacetic acid hcl///ACMC-1CB43///SCHEMBL77978///2-(N-Imidazolyl)acetic Acid///KSC201S8N///MLS000074022///1H-imidazole-1-ylacetic acid///IMI045///WHC1J1G932///Jsp004612///[1H-imidazol-1-yl]acetic acid///CTK1A1986///QAFBDRSXXHEXGB-UHFFFAOYSA-///QAFBDRSXXHEXGB-UHFFFAOYSA-N///BB_SC-8405///HMS1684C18///HMS2349E08///Zoledronic acid related compound A///ACN-S002893///ALBB-000273///AN-102///ANW-24984///BBL001468///BDBM50026406///CI-122///MFCD01721800///SBB010182///STK260846",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7019236,3346332.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.852687835693359, 1408.21533203125), (54.851406097412109, 1295.4525146484375), (55.018634796142578, 5815.9287109375), (59.103420257568359, 1641.136474609375), (65.039482116699219, 24497.892578125), (76.569725036621094, 1451.995361328125), (79.952667236328125, 1596.823486328125), (85.621734619140625, 1542.45849609375), (86.007156372070312, 1726.6829833984375), (88.039680480957031, 2233.23876953125), (91.055366516113281, 1944.9161376953125), (93.034065246582031, 11137.56640625), (93.070449829101562, 3846.22412109375), (97.514785766601562, 2816.265625), (98.036865234375, 3377.2841796875), (105.03355407714844, 2483.0712890625), (108.41596221923828, 1667.4652099609375), (111.04409790039062, 2535.541748046875), (121.02880859375, 120447.46875), (121.03936767578125, 6829.55908203125), (122.03236389160156, 1917.726318359375), (131.04940795898438, 8218.6982421875), (140.95222473144531, 2175.00830078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FNHVVMJBCILJGA-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000229684563873,"FNHVVMJBCILJGA-UHFFFAOYSA-N",29911,"CHEBI:74740","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74740","A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 4 and 3 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-METHYLPYRAZOLE-3-CARBOXYLIC ACID","InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N",0,1,0,5324580,"http://pubchem.ncbi.nlm.nih.gov/compound/5324580","chebi","4-METHYLPYRAZOLE-3-CARBOXYLIC ACID///82231-51-4///4-methyl-1H-pyrazole-3-carboxylic acid///4-methyl-2H-pyrazole-3-carboxylic Acid///4-methyl-1H-pyrazole-5-carboxylic acid///1H-Pyrazole-3-carboxylic acid, 4-methyl-///PubChem19201///ACMC-209pnu///AC1NT5BU///SCHEMBL950861///CHEBI:74740///CTK2I6718///FNHVVMJBCILJGA-UHFFFAOYSA-N///6212AJ///ANW-37528///KM2110///ZINC26898508///AKOS006375426///AKOS022667856///TRA0032746///4-METHYLPYRAZOLE-5-CARBOXYLICACID///AJ-83193///AK-83318///HE029057///HE142574///SC-52505///SY008321///4-METHYLPYRAZOLE-5-CARBOXYLIC ACID///AB1001096///DB-075825///KB-242846///TC-126273///InChI=1/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9",null,29911,"CHEBI:74740","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74740","A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 4 and 3 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-METHYLPYRAZOLE-3-CARBOXYLIC ACID","InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N",0,1,0,5324580,"http://pubchem.ncbi.nlm.nih.gov/compound/5324580","chebi","4-METHYLPYRAZOLE-3-CARBOXYLIC ACID///82231-51-4///4-methyl-1H-pyrazole-3-carboxylic acid///4-methyl-2H-pyrazole-3-carboxylic Acid///4-methyl-1H-pyrazole-5-carboxylic acid///1H-Pyrazole-3-carboxylic acid, 4-methyl-///PubChem19201///ACMC-209pnu///AC1NT5BU///SCHEMBL950861///CHEBI:74740///CTK2I6718///FNHVVMJBCILJGA-UHFFFAOYSA-N///6212AJ///ANW-37528///KM2110///ZINC26898508///AKOS006375426///AKOS022667856///TRA0032746///4-METHYLPYRAZOLE-5-CARBOXYLICACID///AJ-83193///AK-83318///HE029057///HE142574///SC-52505///SY008321///4-METHYLPYRAZOLE-5-CARBOXYLIC ACID///AB1001096///DB-075825///KB-242846///TC-126273///InChI=1/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7019236,3346332.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.852687835693359, 1408.21533203125), (54.851406097412109, 1295.4525146484375), (55.018634796142578, 5815.9287109375), (59.103420257568359, 1641.136474609375), (65.039482116699219, 24497.892578125), (76.569725036621094, 1451.995361328125), (79.952667236328125, 1596.823486328125), (85.621734619140625, 1542.45849609375), (86.007156372070312, 1726.6829833984375), (88.039680480957031, 2233.23876953125), (91.055366516113281, 1944.9161376953125), (93.034065246582031, 11137.56640625), (93.070449829101562, 3846.22412109375), (97.514785766601562, 2816.265625), (98.036865234375, 3377.2841796875), (105.03355407714844, 2483.0712890625), (108.41596221923828, 1667.4652099609375), (111.04409790039062, 2535.541748046875), (121.02880859375, 120447.46875), (121.03936767578125, 6829.55908203125), (122.03236389160156, 1917.726318359375), (131.04940795898438, 8218.6982421875), (140.95222473144531, 2175.00830078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HLYYXPDTFLUERX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000242348408552,"HLYYXPDTFLUERX-UHFFFAOYSA-N",42694,"CHEBI:74742","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74742","A member of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 3 and 4 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"3-Methyl-1H-pyrazole-4-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N",0,1,0,557600,"http://pubchem.ncbi.nlm.nih.gov/compound/557600","chebi","3-Methyl-1H-pyrazole-4-carboxylic acid///40704-11-8///5-methyl-1H-pyrazole-4-carboxylic acid///3-Methylpyrazole-4-carboxylic acid///1035225-22-9///HLYYXPDTFLUERX-UHFFFAOYSA-N///3-methyl-pyrazole-4-carboxylic acid///3-methyl-2H-pyrazole-4-carboxylic acid///ZERO/005275///AC1LBGKW///AC1Q2ETV///AC1Q2Q5C///AC1Q5UC6///KSC235M6H///SCHEMBL263529///644919_ALDRICH///CHEBI:74742///CTK1D5663///CTK8B7521///BB_SC-6431///BB_SC-7363///5-Methylpyrazole-4-carboxylic acid///ALBB-005391///ZINC8700060///ANW-48874///ANW-57560///AR-1F4574///BBL011874///MFCD00608153///SBB013290///STK500937///AKOS000111464///AKOS000263856///AKOS025394089///AB06539///CS18295///MCULE-3024852965///RP19616///RP19679///1H-Pyrazole-4-carboxylicacid, 3-methyl-///AJ-58330///AJ-70859///AK-39586///AK-76108///BAS 10143383///BR-39586///HE021541///HE147644///KB-32683///KB-99214///SC-53982///SY013801///TS-01652///1H-Pyrazole-4-carboxylic acid, 3-methyl-///3-Methyl-1H-pyrazole-4-carboxylic acid #///AB0024785///ST2417785///ST4113240///TC-146305///TL8002957///TR-032273///4CH-012985///BB 0216334///BB 0237696///FT-0677171///W6126///3-METHYL-1H-PYRAZOLE-4-CARBOXYLICACID///EN300-27672///L-3600///S-4450///A825247///A1-00168///I04-4607///T6980951///F3379-1064",null,42694,"CHEBI:74742","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74742","A member of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 3 and 4 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"3-Methyl-1H-pyrazole-4-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N",0,1,0,557600,"http://pubchem.ncbi.nlm.nih.gov/compound/557600","chebi","3-Methyl-1H-pyrazole-4-carboxylic acid///40704-11-8///5-methyl-1H-pyrazole-4-carboxylic acid///3-Methylpyrazole-4-carboxylic acid///1035225-22-9///HLYYXPDTFLUERX-UHFFFAOYSA-N///3-methyl-pyrazole-4-carboxylic acid///3-methyl-2H-pyrazole-4-carboxylic acid///ZERO/005275///AC1LBGKW///AC1Q2ETV///AC1Q2Q5C///AC1Q5UC6///KSC235M6H///SCHEMBL263529///644919_ALDRICH///CHEBI:74742///CTK1D5663///CTK8B7521///BB_SC-6431///BB_SC-7363///5-Methylpyrazole-4-carboxylic acid///ALBB-005391///ZINC8700060///ANW-48874///ANW-57560///AR-1F4574///BBL011874///MFCD00608153///SBB013290///STK500937///AKOS000111464///AKOS000263856///AKOS025394089///AB06539///CS18295///MCULE-3024852965///RP19616///RP19679///1H-Pyrazole-4-carboxylicacid, 3-methyl-///AJ-58330///AJ-70859///AK-39586///AK-76108///BAS 10143383///BR-39586///HE021541///HE147644///KB-32683///KB-99214///SC-53982///SY013801///TS-01652///1H-Pyrazole-4-carboxylic acid, 3-methyl-///3-Methyl-1H-pyrazole-4-carboxylic acid #///AB0024785///ST2417785///ST4113240///TC-146305///TL8002957///TR-032273///4CH-012985///BB 0216334///BB 0237696///FT-0677171///W6126///3-METHYL-1H-PYRAZOLE-4-CARBOXYLICACID///EN300-27672///L-3600///S-4450///A825247///A1-00168///I04-4607///T6980951///F3379-1064",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7019236,3346332.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.852687835693359, 1408.21533203125), (54.851406097412109, 1295.4525146484375), (55.018634796142578, 5815.9287109375), (59.103420257568359, 1641.136474609375), (65.039482116699219, 24497.892578125), (76.569725036621094, 1451.995361328125), (79.952667236328125, 1596.823486328125), (85.621734619140625, 1542.45849609375), (86.007156372070312, 1726.6829833984375), (88.039680480957031, 2233.23876953125), (91.055366516113281, 1944.9161376953125), (93.034065246582031, 11137.56640625), (93.070449829101562, 3846.22412109375), (97.514785766601562, 2816.265625), (98.036865234375, 3377.2841796875), (105.03355407714844, 2483.0712890625), (108.41596221923828, 1667.4652099609375), (111.04409790039062, 2535.541748046875), (121.02880859375, 120447.46875), (121.03936767578125, 6829.55908203125), (122.03236389160156, 1917.726318359375), (131.04940795898438, 8218.6982421875), (140.95222473144531, 2175.00830078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XBCXJKGHPABGSD-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000242567622301,"XBCXJKGHPABGSD-UHFFFAOYSA-N",139170,"CHEBI:69445","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69445","A pyrimidone that is uracil with a methyl group substituent at position 1.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-METHYLURACIL","InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N",0,1,0,12009,"http://pubchem.ncbi.nlm.nih.gov/compound/12009","chebi","1-METHYLURACIL///615-77-0///1-Methyl-2,4(1H,3H)-pyrimidinedione///1-methylpyrimidine-2,4(1H,3H)-dione///1-methylpyrimidine-2,4-dione///Uracil, 1-methyl-///2,4(1H,3H)-Pyrimidinedione, 1-methyl-///XBCXJKGHPABGSD-UHFFFAOYSA-N///NSC44432///NSC 44432///27942-00-3///ST51038140///AC1L1YN3///AC1Q3YW3///SCHEMBL35355///Uracil, 1-methyl- (8CI)///293768_ALDRICH///SCHEMBL12677264///CHEBI:69445///CTK4G0503///HMS1741M02///ZINC409298///1-methyl-1h-pyrimidine-2,4-dione///2,3H)-Pyrimidinedione, 1-methyl-///GEO-01979///NSC-44432///ZINC00409298///2,4(1H,3H)-Pyrimidinedione,methyl-///AKOS001204335///MCULE-4954410074///VP50016///AK307490///AN-46578///HC210055///HE000443///HE177918///HE177919///SC-69827///ZB013928///1-Methyl-2,4(1H,3H)-pyrimidinedione #///1-methyl-1,3-dihydropyrimidine-2,4-dione///AB0113765///DB-053936///KB-160013///FT-0608099///EN300-23560///W-6320///2,4(1H,3H)-Pyrimidinedione, 1-methyl- (9CI)///A833314///I03-1542",null,139170,"CHEBI:69445","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69445","A pyrimidone that is uracil with a methyl group substituent at position 1.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-METHYLURACIL","InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N",0,1,0,12009,"http://pubchem.ncbi.nlm.nih.gov/compound/12009","chebi","1-METHYLURACIL///615-77-0///1-Methyl-2,4(1H,3H)-pyrimidinedione///1-methylpyrimidine-2,4(1H,3H)-dione///1-methylpyrimidine-2,4-dione///Uracil, 1-methyl-///2,4(1H,3H)-Pyrimidinedione, 1-methyl-///XBCXJKGHPABGSD-UHFFFAOYSA-N///NSC44432///NSC 44432///27942-00-3///ST51038140///AC1L1YN3///AC1Q3YW3///SCHEMBL35355///Uracil, 1-methyl- (8CI)///293768_ALDRICH///SCHEMBL12677264///CHEBI:69445///CTK4G0503///HMS1741M02///ZINC409298///1-methyl-1h-pyrimidine-2,4-dione///2,3H)-Pyrimidinedione, 1-methyl-///GEO-01979///NSC-44432///ZINC00409298///2,4(1H,3H)-Pyrimidinedione,methyl-///AKOS001204335///MCULE-4954410074///VP50016///AK307490///AN-46578///HC210055///HE000443///HE177918///HE177919///SC-69827///ZB013928///1-Methyl-2,4(1H,3H)-pyrimidinedione #///1-methyl-1,3-dihydropyrimidine-2,4-dione///AB0113765///DB-053936///KB-160013///FT-0608099///EN300-23560///W-6320///2,4(1H,3H)-Pyrimidinedione, 1-methyl- (9CI)///A833314///I03-1542",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7019236,3346332.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.852687835693359, 1408.21533203125), (54.851406097412109, 1295.4525146484375), (55.018634796142578, 5815.9287109375), (59.103420257568359, 1641.136474609375), (65.039482116699219, 24497.892578125), (76.569725036621094, 1451.995361328125), (79.952667236328125, 1596.823486328125), (85.621734619140625, 1542.45849609375), (86.007156372070312, 1726.6829833984375), (88.039680480957031, 2233.23876953125), (91.055366516113281, 1944.9161376953125), (93.034065246582031, 11137.56640625), (93.070449829101562, 3846.22412109375), (97.514785766601562, 2816.265625), (98.036865234375, 3377.2841796875), (105.03355407714844, 2483.0712890625), (108.41596221923828, 1667.4652099609375), (111.04409790039062, 2535.541748046875), (121.02880859375, 120447.46875), (121.03936767578125, 6829.55908203125), (122.03236389160156, 1917.726318359375), (131.04940795898438, 8218.6982421875), (140.95222473144531, 2175.00830078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QAVYOWFNXMHVEL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.3563769108E-4,"QAVYOWFNXMHVEL-UHFFFAOYSA-N",242,{"$nulls":3},"C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methylpyridazine-3,6-diol","InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N",0,1,0,79826,"http://pubchem.ncbi.nlm.nih.gov/compound/79826","MetAtlas","4-Methylpyridazine-3,6-diol///3,6-Dihydroxy-4-methylpyridazine///5754-18-7///4-Methyl-3,6-pyridazinediol///1,2-Dihydro-4-methyl-3,6-pyridazinedione///4-methyl-1,2-dihydropyridazine-3,6-dione///QAVYOWFNXMHVEL-UHFFFAOYSA-N///STK359432///4-Methyl-1,2-dihydro-pyridazine-3,6-dione///3,6-Pyridazinedione, 1,2-dihydro-4-methyl-///AC-907/30003041///3, 1,2-dihydro-4-methyl-///2-Butenedioic acid, cyclic hydrazide, (Z)-///NSC58527///ACMC-1AQJA///4-Methylmaleic hydrazide///AC1Q6CEH///Methylmaleic Acid Hydrazide///KSC495K0D///SCHEMBL344367///668141_ALDRICH///AC1L2Y86///SCHEMBL10722226///4-Methyl-3,6-pyridazinediol #///CTK3J5501///CTK8E1622///EBD27509///NSC48830///ZINC8616895///EINECS 227-276-7///ANW-45101///AR-1G3815///GEO-01105///NSC-48830///NSC-58527///RW2867///SBB079260///AKOS003397543///AKOS005258366///Pyridazine, 3,6-dihydroxy-4-methyl-///CD-1614///MCULE-6634066970///NE10852///PB15638///QC-2523///4-METHYL-3,6-DIHYDROXYPYRIDAZINE///AJ-57772///AK-59829///HE019858///HE130649///KB-28925///KB-98257///SY020308///AB0009648///AB1011571///AI3-62484///DB-028315///KB-242847///ST2405901///TC-072599///TL8007090///4CH-018250///FT-0688098///M2182///C-8000///W-200440///I14-10641///2-Butenedioic acid, 2-methyl-, cyclic hydrazide, (Z)-",null,242,{"$nulls":3},"C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methylpyridazine-3,6-diol","InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N",0,1,0,79826,"http://pubchem.ncbi.nlm.nih.gov/compound/79826","MetAtlas","4-Methylpyridazine-3,6-diol///3,6-Dihydroxy-4-methylpyridazine///5754-18-7///4-Methyl-3,6-pyridazinediol///1,2-Dihydro-4-methyl-3,6-pyridazinedione///4-methyl-1,2-dihydropyridazine-3,6-dione///QAVYOWFNXMHVEL-UHFFFAOYSA-N///STK359432///4-Methyl-1,2-dihydro-pyridazine-3,6-dione///3,6-Pyridazinedione, 1,2-dihydro-4-methyl-///AC-907/30003041///3, 1,2-dihydro-4-methyl-///2-Butenedioic acid, cyclic hydrazide, (Z)-///NSC58527///ACMC-1AQJA///4-Methylmaleic hydrazide///AC1Q6CEH///Methylmaleic Acid Hydrazide///KSC495K0D///SCHEMBL344367///668141_ALDRICH///AC1L2Y86///SCHEMBL10722226///4-Methyl-3,6-pyridazinediol #///CTK3J5501///CTK8E1622///EBD27509///NSC48830///ZINC8616895///EINECS 227-276-7///ANW-45101///AR-1G3815///GEO-01105///NSC-48830///NSC-58527///RW2867///SBB079260///AKOS003397543///AKOS005258366///Pyridazine, 3,6-dihydroxy-4-methyl-///CD-1614///MCULE-6634066970///NE10852///PB15638///QC-2523///4-METHYL-3,6-DIHYDROXYPYRIDAZINE///AJ-57772///AK-59829///HE019858///HE130649///KB-28925///KB-98257///SY020308///AB0009648///AB1011571///AI3-62484///DB-028315///KB-242847///ST2405901///TC-072599///TL8007090///4CH-018250///FT-0688098///M2182///C-8000///W-200440///I14-10641///2-Butenedioic acid, 2-methyl-, cyclic hydrazide, (Z)-",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7019236,3346332.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.852687835693359, 1408.21533203125), (54.851406097412109, 1295.4525146484375), (55.018634796142578, 5815.9287109375), (59.103420257568359, 1641.136474609375), (65.039482116699219, 24497.892578125), (76.569725036621094, 1451.995361328125), (79.952667236328125, 1596.823486328125), (85.621734619140625, 1542.45849609375), (86.007156372070312, 1726.6829833984375), (88.039680480957031, 2233.23876953125), (91.055366516113281, 1944.9161376953125), (93.034065246582031, 11137.56640625), (93.070449829101562, 3846.22412109375), (97.514785766601562, 2816.265625), (98.036865234375, 3377.2841796875), (105.03355407714844, 2483.0712890625), (108.41596221923828, 1667.4652099609375), (111.04409790039062, 2535.541748046875), (121.02880859375, 120447.46875), (121.03936767578125, 6829.55908203125), (122.03236389160156, 1917.726318359375), (131.04940795898438, 8218.6982421875), (140.95222473144531, 2175.00830078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WUJUYHMGDPTLMG-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000146561506182,"WUJUYHMGDPTLMG-UHFFFAOYSA-N",137374,"CHEBI:70806","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70806","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-2-yl group.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9)","WUJUYHMGDPTLMG-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"2-(1H-Imidazol-2-yl)acetic acid","InChI=1S/C5H6N2O2/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9)","WUJUYHMGDPTLMG-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9)","WUJUYHMGDPTLMG-UHFFFAOYSA-N",0,1,0,17935379,"http://pubchem.ncbi.nlm.nih.gov/compound/17935379","chebi","2-(1H-Imidazol-2-yl)acetic acid///189502-92-9///1H-Imidazole-2-acetic acid///1H-imidazol-2-ylacetic acid///UNII-Y47072X58S///CHEBI:70806///CHEMBL1773936///2-Imidazoleacetic acid///Imidazole-2-acetic acid///imidazol-2-ylacetic acid///SCHEMBL360337///CHEMBL1789635///CTK1C1325///6377AD///9876AA///ANW-61911///BDBM50026407///STL454233///ZINC66348452///AKOS004117857///ACN-000320///Y47072X58S///AK-78075///BC237657///HE274658///QC-11612///SC-22264///DB-065694///KB-218930///TC-150656///4CH-004464///ST24039074///I14-13799",null,137374,"CHEBI:70806","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70806","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-2-yl group.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9)","WUJUYHMGDPTLMG-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"2-(1H-Imidazol-2-yl)acetic acid","InChI=1S/C5H6N2O2/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9)","WUJUYHMGDPTLMG-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9)","WUJUYHMGDPTLMG-UHFFFAOYSA-N",0,1,0,17935379,"http://pubchem.ncbi.nlm.nih.gov/compound/17935379","chebi","2-(1H-Imidazol-2-yl)acetic acid///189502-92-9///1H-Imidazole-2-acetic acid///1H-imidazol-2-ylacetic acid///UNII-Y47072X58S///CHEBI:70806///CHEMBL1773936///2-Imidazoleacetic acid///Imidazole-2-acetic acid///imidazol-2-ylacetic acid///SCHEMBL360337///CHEMBL1789635///CTK1C1325///6377AD///9876AA///ANW-61911///BDBM50026407///STL454233///ZINC66348452///AKOS004117857///ACN-000320///Y47072X58S///AK-78075///BC237657///HE274658///QC-11612///SC-22264///DB-065694///KB-218930///TC-150656///4CH-004464///ST24039074///I14-13799",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7019236,3346332.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.852687835693359, 1408.21533203125), (54.851406097412109, 1295.4525146484375), (55.018634796142578, 5815.9287109375), (59.103420257568359, 1641.136474609375), (65.039482116699219, 24497.892578125), (76.569725036621094, 1451.995361328125), (79.952667236328125, 1596.823486328125), (85.621734619140625, 1542.45849609375), (86.007156372070312, 1726.6829833984375), (88.039680480957031, 2233.23876953125), (91.055366516113281, 1944.9161376953125), (93.034065246582031, 11137.56640625), (93.070449829101562, 3846.22412109375), (97.514785766601562, 2816.265625), (98.036865234375, 3377.2841796875), (105.03355407714844, 2483.0712890625), (108.41596221923828, 1667.4652099609375), (111.04409790039062, 2535.541748046875), (121.02880859375, 120447.46875), (121.03936767578125, 6829.55908203125), (122.03236389160156, 1917.726318359375), (131.04940795898438, 8218.6982421875), (140.95222473144531, 2175.00830078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VPLZGVOSFFCKFC-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000341319108836,"VPLZGVOSFFCKFC-UHFFFAOYSA-N",129732,"CHEBI:74732","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74732","A pyrimidone that is uracil with a methyl group at position 3.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"3-Methyluracil","InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N",0,1,0,79066,"http://pubchem.ncbi.nlm.nih.gov/compound/79066","chebi///wikidata","3-Methyluracil///3-methylpyrimidine-2,4(1H,3H)-dione///608-34-4///Uracil, methyl-///3-methyl-1H-pyrimidine-2,4-dione///3-MeU///Methyl-2,4(1H,3H)-pyrimidinedione///2,4(1H,3H)-Pyrimidinedione, methyl-///3-methyl-2,4(1H,3H)-pyrimidinedione///2,4(1H,3H)-Pyrimidinedione, 3-methyl-///2(1H)-Pyrimidinone, 6-hydroxy-1-methyl-///AC-907/25014072///3-methyl-1,3-dihydropyrimidine-2,4-dione///3-methyl uracil///[3H]-Methyluracil///AC1L2WKY///AC1Q6CT9///SCHEMBL40761///M6631_SIGMA///SCHEMBL13242249///CHEBI:74732///CTK1I0040///CTK5B2314///2,4-Dihydroxy-3-methylpyrimidine///VPLZGVOSFFCKFC-UHFFFAOYSA-N///NSC45626///ZINC8765763///2,3H)-Pyrimidinedione, 3-methyl-///AR-1F4581///MFCD00038014///NSC 45626///NSC-45626///SBB004255///ZINC08765763///AKOS002304012///AKOS003348643///MCULE-5392412214///2,4(1H,3H)-Pyrimidinedione,3-methyl-///AJ-59255///AK154827///HE029055///HE196640///HE211126///KB-32654///LS-158699///FT-0692244///ST45025089///2,4(1H,3H)-Pyrimidinedione, 3-methyl- (9CI)///W-203272///InChI=1/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9",null,129732,"CHEBI:74732","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74732","A pyrimidone that is uracil with a methyl group at position 3.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"3-Methyluracil","InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N",0,1,0,79066,"http://pubchem.ncbi.nlm.nih.gov/compound/79066","chebi///wikidata","3-Methyluracil///3-methylpyrimidine-2,4(1H,3H)-dione///608-34-4///Uracil, methyl-///3-methyl-1H-pyrimidine-2,4-dione///3-MeU///Methyl-2,4(1H,3H)-pyrimidinedione///2,4(1H,3H)-Pyrimidinedione, methyl-///3-methyl-2,4(1H,3H)-pyrimidinedione///2,4(1H,3H)-Pyrimidinedione, 3-methyl-///2(1H)-Pyrimidinone, 6-hydroxy-1-methyl-///AC-907/25014072///3-methyl-1,3-dihydropyrimidine-2,4-dione///3-methyl uracil///[3H]-Methyluracil///AC1L2WKY///AC1Q6CT9///SCHEMBL40761///M6631_SIGMA///SCHEMBL13242249///CHEBI:74732///CTK1I0040///CTK5B2314///2,4-Dihydroxy-3-methylpyrimidine///VPLZGVOSFFCKFC-UHFFFAOYSA-N///NSC45626///ZINC8765763///2,3H)-Pyrimidinedione, 3-methyl-///AR-1F4581///MFCD00038014///NSC 45626///NSC-45626///SBB004255///ZINC08765763///AKOS002304012///AKOS003348643///MCULE-5392412214///2,4(1H,3H)-Pyrimidinedione,3-methyl-///AJ-59255///AK154827///HE029055///HE196640///HE211126///KB-32654///LS-158699///FT-0692244///ST45025089///2,4(1H,3H)-Pyrimidinedione, 3-methyl- (9CI)///W-203272///InChI=1/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7019236,3346332.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.852687835693359, 1408.21533203125), (54.851406097412109, 1295.4525146484375), (55.018634796142578, 5815.9287109375), (59.103420257568359, 1641.136474609375), (65.039482116699219, 24497.892578125), (76.569725036621094, 1451.995361328125), (79.952667236328125, 1596.823486328125), (85.621734619140625, 1542.45849609375), (86.007156372070312, 1726.6829833984375), (88.039680480957031, 2233.23876953125), (91.055366516113281, 1944.9161376953125), (93.034065246582031, 11137.56640625), (93.070449829101562, 3846.22412109375), (97.514785766601562, 2816.265625), (98.036865234375, 3377.2841796875), (105.03355407714844, 2483.0712890625), (108.41596221923828, 1667.4652099609375), (111.04409790039062, 2535.541748046875), (121.02880859375, 120447.46875), (121.03936767578125, 6829.55908203125), (122.03236389160156, 1917.726318359375), (131.04940795898438, 8218.6982421875), (140.95222473144531, 2175.00830078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WSMQKESQZFQMFW-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000275104774827,"WSMQKESQZFQMFW-UHFFFAOYSA-N",136805,"CHEBI:74739","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74739","A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 5 and 3 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"5-Methyl-1H-pyrazole-3-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N",0,1,0,9822,"http://pubchem.ncbi.nlm.nih.gov/compound/9822","chebi","5-Methyl-1H-pyrazole-3-carboxylic acid///402-61-9///3-methyl-1H-pyrazole-5-carboxylic acid///696-22-0///5-METHYLPYRAZOLE-3-CARBOXYLIC ACID///3-Methylpyrazole-5-carboxylic acid///5-Methyl-2H-pyrazole-3-carboxylic acid///5-methylpyrazole-3-carboxylicacid///Pyrazole-3-carboxylic acid, 5-methyl-///1H-Pyrazole-3-carboxylicacid, 5-methyl-///CHEMBL391574///CHEBI:74739///WSMQKESQZFQMFW-UHFFFAOYSA-N///5-Methyl-2H-pyrazole-3-carboxylicacid///BRN 0002906///3-METHYL-1H-PYRAZOLE-5-CARBOXYLICACID///U 19425///F2120-0002///644927_ALDRICH///InChI=1/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9///PubChem7842///AC1L1TWG///AC1Q5UGY///5-methyl-3-carboxyl-pyrazole///KSC236G1N///SCHEMBL220072///AC1Q2H92///ARONIS001555///UNII-U71778T48T///CTK1D6316///CTK8D4155///3-Carboxy-5-methyl-1H-pyrazole///NSC1408///BB_SC-1241///3-Methyl-5-Pyrazolecarboxylic Acid///ACN-P001119///ACT03800///ALBB-006653///NSC-1408///ZINC3982495///ANW-50811///AR-1G0261///BBL008120///BDBM50211362///CL3431///HTS000463///MFCD00090754///MFCD00462235///SBB019482///STK012600",null,136805,"CHEBI:74739","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74739","A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 5 and 3 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"5-Methyl-1H-pyrazole-3-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N",0,1,0,9822,"http://pubchem.ncbi.nlm.nih.gov/compound/9822","chebi","5-Methyl-1H-pyrazole-3-carboxylic acid///402-61-9///3-methyl-1H-pyrazole-5-carboxylic acid///696-22-0///5-METHYLPYRAZOLE-3-CARBOXYLIC ACID///3-Methylpyrazole-5-carboxylic acid///5-Methyl-2H-pyrazole-3-carboxylic acid///5-methylpyrazole-3-carboxylicacid///Pyrazole-3-carboxylic acid, 5-methyl-///1H-Pyrazole-3-carboxylicacid, 5-methyl-///CHEMBL391574///CHEBI:74739///WSMQKESQZFQMFW-UHFFFAOYSA-N///5-Methyl-2H-pyrazole-3-carboxylicacid///BRN 0002906///3-METHYL-1H-PYRAZOLE-5-CARBOXYLICACID///U 19425///F2120-0002///644927_ALDRICH///InChI=1/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9///PubChem7842///AC1L1TWG///AC1Q5UGY///5-methyl-3-carboxyl-pyrazole///KSC236G1N///SCHEMBL220072///AC1Q2H92///ARONIS001555///UNII-U71778T48T///CTK1D6316///CTK8D4155///3-Carboxy-5-methyl-1H-pyrazole///NSC1408///BB_SC-1241///3-Methyl-5-Pyrazolecarboxylic Acid///ACN-P001119///ACT03800///ALBB-006653///NSC-1408///ZINC3982495///ANW-50811///AR-1G0261///BBL008120///BDBM50211362///CL3431///HTS000463///MFCD00090754///MFCD00462235///SBB019482///STK012600",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7019236,3346332.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.852687835693359, 1408.21533203125), (54.851406097412109, 1295.4525146484375), (55.018634796142578, 5815.9287109375), (59.103420257568359, 1641.136474609375), (65.039482116699219, 24497.892578125), (76.569725036621094, 1451.995361328125), (79.952667236328125, 1596.823486328125), (85.621734619140625, 1542.45849609375), (86.007156372070312, 1726.6829833984375), (88.039680480957031, 2233.23876953125), (91.055366516113281, 1944.9161376953125), (93.034065246582031, 11137.56640625), (93.070449829101562, 3846.22412109375), (97.514785766601562, 2816.265625), (98.036865234375, 3377.2841796875), (105.03355407714844, 2483.0712890625), (108.41596221923828, 1667.4652099609375), (111.04409790039062, 2535.541748046875), (121.02880859375, 120447.46875), (121.03936767578125, 6829.55908203125), (122.03236389160156, 1917.726318359375), (131.04940795898438, 8218.6982421875), (140.95222473144531, 2175.00830078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YBFIKNNFQIBIQZ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.13254267531e-05,"d":"5.13E-05"},"YBFIKNNFQIBIQZ-UHFFFAOYSA-N",145739,"CHEBI:74738","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74738","A member of the class of pyrazoles that is  N-methylpyrazole substituted by a carboxy group at position 3.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-Methyl-1H-pyrazole-3-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N",0,1,0,573176,"http://pubchem.ncbi.nlm.nih.gov/compound/573176","chebi","1-Methyl-1H-pyrazole-3-carboxylic acid///25016-20-0///1-methylpyrazole-3-carboxylic acid///1H-Pyrazole-3-carboxylic acid, 1-methyl-///3-Carboxy-1-methyl-1H-pyrazole///YBFIKNNFQIBIQZ-UHFFFAOYSA-N///n-methylpyrazole-3-carboxylic acid///BAS 10157042///ZERO/005517///zlchem 1152///AC1LCAYY///ACMC-209ggi///AC1Q3YVX///AC1Q5UGS///SCHEMBL263713///CHEBI:74738///CTK1A1356///ZLD0621///BB_SC-6189///ACN-P000886///ACT07621///ALBB-004719///ZINC1088696///ANW-25600///AR-1K7799///BBL013088///MFCD00464254///SBB000008///STK315907///AKOS000304127///CM-1601///CS18190///MCULE-3162926527///PB29090///PS-4011///Pyrazole-3-carboxylic acid, 1-methyl-///RP00803///TRA0078542///1H-Pyrazole-3-carboxylicacid, 1-methyl-///AJ-25015///AK-79303///HE025343///HE178285///KB-12790///SC-48405///ST044226///SY005921///1-Methyl-1h-4-pyrazole-3-carboxylic acid///1-Methyl-1H-pyrazole-3-carboxylic acid #///AB0003905",null,145739,"CHEBI:74738","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74738","A member of the class of pyrazoles that is  N-methylpyrazole substituted by a carboxy group at position 3.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-Methyl-1H-pyrazole-3-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N",0,1,0,573176,"http://pubchem.ncbi.nlm.nih.gov/compound/573176","chebi","1-Methyl-1H-pyrazole-3-carboxylic acid///25016-20-0///1-methylpyrazole-3-carboxylic acid///1H-Pyrazole-3-carboxylic acid, 1-methyl-///3-Carboxy-1-methyl-1H-pyrazole///YBFIKNNFQIBIQZ-UHFFFAOYSA-N///n-methylpyrazole-3-carboxylic acid///BAS 10157042///ZERO/005517///zlchem 1152///AC1LCAYY///ACMC-209ggi///AC1Q3YVX///AC1Q5UGS///SCHEMBL263713///CHEBI:74738///CTK1A1356///ZLD0621///BB_SC-6189///ACN-P000886///ACT07621///ALBB-004719///ZINC1088696///ANW-25600///AR-1K7799///BBL013088///MFCD00464254///SBB000008///STK315907///AKOS000304127///CM-1601///CS18190///MCULE-3162926527///PB29090///PS-4011///Pyrazole-3-carboxylic acid, 1-methyl-///RP00803///TRA0078542///1H-Pyrazole-3-carboxylicacid, 1-methyl-///AJ-25015///AK-79303///HE025343///HE178285///KB-12790///SC-48405///ST044226///SY005921///1-Methyl-1h-4-pyrazole-3-carboxylic acid///1-Methyl-1H-pyrazole-3-carboxylic acid #///AB0003905",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7019236,3346332.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.852687835693359, 1408.21533203125), (54.851406097412109, 1295.4525146484375), (55.018634796142578, 5815.9287109375), (59.103420257568359, 1641.136474609375), (65.039482116699219, 24497.892578125), (76.569725036621094, 1451.995361328125), (79.952667236328125, 1596.823486328125), (85.621734619140625, 1542.45849609375), (86.007156372070312, 1726.6829833984375), (88.039680480957031, 2233.23876953125), (91.055366516113281, 1944.9161376953125), (93.034065246582031, 11137.56640625), (93.070449829101562, 3846.22412109375), (97.514785766601562, 2816.265625), (98.036865234375, 3377.2841796875), (105.03355407714844, 2483.0712890625), (108.41596221923828, 1667.4652099609375), (111.04409790039062, 2535.541748046875), (121.02880859375, 120447.46875), (121.03936767578125, 6829.55908203125), (122.03236389160156, 1917.726318359375), (131.04940795898438, 8218.6982421875), (140.95222473144531, 2175.00830078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RMEAVYUMFHJQAD-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.78106524251E-5,"d":"4.78E-05"},"RMEAVYUMFHJQAD-UHFFFAOYSA-N",107848,"CHEBI:43615","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:43615","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by a 2H-imidazol-4-yl group.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)","RMEAVYUMFHJQAD-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"2h-Imidazol-4-Ylacetic Acid","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)","RMEAVYUMFHJQAD-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)","RMEAVYUMFHJQAD-UHFFFAOYSA-N",0,1,0,49867164,"http://pubchem.ncbi.nlm.nih.gov/compound/49867164","chebi","2h-Imidazol-4-Ylacetic Acid///2-(2H-imidazol-4-yl)ethanoic acid///CHEBI:43615",null,107848,"CHEBI:43615","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:43615","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by a 2H-imidazol-4-yl group.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)","RMEAVYUMFHJQAD-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"2h-Imidazol-4-Ylacetic Acid","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)","RMEAVYUMFHJQAD-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)","RMEAVYUMFHJQAD-UHFFFAOYSA-N",0,1,0,49867164,"http://pubchem.ncbi.nlm.nih.gov/compound/49867164","chebi","2h-Imidazol-4-Ylacetic Acid///2-(2H-imidazol-4-yl)ethanoic acid///CHEBI:43615",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6957375,1984160.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.504386901855469, 1491.3193359375), (53.25286865234375, 1608.637451171875), (53.506931304931641, 1315.4395751953125), (55.018890380859375, 2717.840087890625), (56.154823303222656, 1588.5364990234375), (63.387893676757812, 1474.4346923828125), (65.039588928222656, 19269.1953125), (66.116127014160156, 1516.7723388671875), (83.498092651367188, 1591.27392578125), (89.164695739746094, 1667.511962890625), (90.796859741210938, 1537.0494384765625), (93.03436279296875, 8174.93896484375), (93.070266723632812, 3206.42822265625), (97.515296936035156, 3103.125732421875), (98.036994934082031, 2433.2138671875), (107.08679962158203, 1954.316162109375), (109.90853881835938, 1558.1224365234375), (111.04459381103516, 3521.34716796875), (121.02892303466797, 75987.0234375), (121.03849029541016, 5517.388671875), (130.06571960449219, 2419.615478515625), (131.04946899414062, 3464.26220703125), (140.95173645019531, 2417.232666015625), (148.03903198242188, 2779.28369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_LGRFSURHDFAFJT-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0131525661078,"LGRFSURHDFAFJT-UHFFFAOYSA-N",67476,"CHEBI:36605","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36605","The cyclic dicarboxylic anhydride that is the anhydride of phthalic acid.","C8H4O3",{"$nulls":3},"InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",{"$nulls":6},148.016043988,"PHTHALIC ANHYDRIDE","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",0,1,0,6811,"http://pubchem.ncbi.nlm.nih.gov/compound/6811","chebi///wikidata","PHTHALIC ANHYDRIDE///Isobenzofuran-1,3-dione///1,3-Isobenzofurandione///85-44-9///1,3-Dioxophthalan///1,3-Phthalandione///2-Benzofuran-1,3-dione///Phthalsaeureanhydrid///Phthalic acid anhydride///o-Phthalic acid anhydride///Phthalandione///Retarder esen///Retarder AK///Retarder PD///Vulkalent B/C///ESEN///1,2-Benzenedicarboxylic acid anhydride///Anidride ftalica///Ftaalzuuranhydride///Ftalowy bezwodnik///Anhydride phtalique///1,2-Benzenedicarboxylic anhydride///Ftalanhydrid///phtalic anhydride///Vulkalent B///NCI-C03601///Wiltrol P///RCRA waste number U190///TGL 6525///Ftalanhydrid [Czech]///CHEBI:36605///Anhydrid kyseliny ftalove///NSC 10431///Ftaalzuuranhydride [Dutch]///RCRA waste no. U190///UNII-UVL263I5BJ///1,3-dihydro-2-benzofuran-1,3-dione///Anidride ftalica [Italian]///Ftalowy bezwodnik [Polish]///Phthalic anhydride (molten)///Anhydride phtalique [French]///Isobenzofuran, 1,3-dihydro-1,3-dioxo-///Phthalsaeureanhydrid [German]///CCRIS 519///1,3-Isobenzofurandione,oxidized///HSDB 4012///Anhydrid kyseliny ftalove [Czech]///LGRFSURHDFAFJT-UHFFFAOYSA-N///EINECS 201-607-5///UN2214",null,67476,"CHEBI:36605","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36605","The cyclic dicarboxylic anhydride that is the anhydride of phthalic acid.","C8H4O3",{"$nulls":3},"InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",{"$nulls":6},148.016043988,"PHTHALIC ANHYDRIDE","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",0,1,0,6811,"http://pubchem.ncbi.nlm.nih.gov/compound/6811","chebi///wikidata","PHTHALIC ANHYDRIDE///Isobenzofuran-1,3-dione///1,3-Isobenzofurandione///85-44-9///1,3-Dioxophthalan///1,3-Phthalandione///2-Benzofuran-1,3-dione///Phthalsaeureanhydrid///Phthalic acid anhydride///o-Phthalic acid anhydride///Phthalandione///Retarder esen///Retarder AK///Retarder PD///Vulkalent B/C///ESEN///1,2-Benzenedicarboxylic acid anhydride///Anidride ftalica///Ftaalzuuranhydride///Ftalowy bezwodnik///Anhydride phtalique///1,2-Benzenedicarboxylic anhydride///Ftalanhydrid///phtalic anhydride///Vulkalent B///NCI-C03601///Wiltrol P///RCRA waste number U190///TGL 6525///Ftalanhydrid [Czech]///CHEBI:36605///Anhydrid kyseliny ftalove///NSC 10431///Ftaalzuuranhydride [Dutch]///RCRA waste no. U190///UNII-UVL263I5BJ///1,3-dihydro-2-benzofuran-1,3-dione///Anidride ftalica [Italian]///Ftalowy bezwodnik [Polish]///Phthalic anhydride (molten)///Anhydride phtalique [French]///Isobenzofuran, 1,3-dihydro-1,3-dioxo-///Phthalsaeureanhydrid [German]///CCRIS 519///1,3-Isobenzofurandione,oxidized///HSDB 4012///Anhydrid kyseliny ftalove [Czech]///LGRFSURHDFAFJT-UHFFFAOYSA-N///EINECS 201-607-5///UN2214",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6957375,1984160.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.504386901855469, 1491.3193359375), (53.25286865234375, 1608.637451171875), (53.506931304931641, 1315.4395751953125), (55.018890380859375, 2717.840087890625), (56.154823303222656, 1588.5364990234375), (63.387893676757812, 1474.4346923828125), (65.039588928222656, 19269.1953125), (66.116127014160156, 1516.7723388671875), (83.498092651367188, 1591.27392578125), (89.164695739746094, 1667.511962890625), (90.796859741210938, 1537.0494384765625), (93.03436279296875, 8174.93896484375), (93.070266723632812, 3206.42822265625), (97.515296936035156, 3103.125732421875), (98.036994934082031, 2433.2138671875), (107.08679962158203, 1954.316162109375), (109.90853881835938, 1558.1224365234375), (111.04459381103516, 3521.34716796875), (121.02892303466797, 75987.0234375), (121.03849029541016, 5517.388671875), (130.06571960449219, 2419.615478515625), (131.04946899414062, 3464.26220703125), (140.95173645019531, 2417.232666015625), (148.03903198242188, 2779.28369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SXFSQZDSUWACKX-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.46333635875e-05,"d":"4.46E-05"},"SXFSQZDSUWACKX-UHFFFAOYSA-N",117219,"CHEBI:16723///CHEBI:33574","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16723///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33574","A 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase.///The 2-oxo monocarboxylic acid anion derived from 4-methylthio-2-oxobutanoic acid. The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase.","C5H8O3S","HMDB01553","http://www.hmdb.ca/metabolites/HMDB01553",null,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",null,"C01180","http://www.genome.jp/dbget-bin/www_bget?C01180","LMFA01060170","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060170","CPD-479",148.019415116,"4-Methylthio-2-oxobutanoic acid","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",0,1,0,473,"http://pubchem.ncbi.nlm.nih.gov/compound/473","chebi///lipidmaps///metacyc///hmdb","4-Methylthio-2-oxobutanoic acid///4-methylthio-2-oxobutanoate///2-keto-4-methylthiobutyric acid///Methylthiobutyric acid///2-oxo-4-methylthiobutanoate///KMTB///ketomethiobutyric acid///2-oxo-4-methylthiobutanoic acid///583-92-6///alpha-Oxo-gamma-methylthiobutyric acid///4-(Methylsulfanyl)-2-oxobutanoic acid///Butanoic acid, 4-(methylthio)-2-oxo-///4-methylthio-2-ketobutanoate///2-oxo-4-methylthio-butanoic acid///2-oxomethionine///alpha-Oxomethionine///alpha-Ketomethionine///KMT///2-Ketothiomethylbutyric acid///gamma-Methiol-keto-butyric acid///S-Methyl-alpha-ketobutyric acid///2-Oxo-4-thiomethylbutyric acid///4-Methylthio-2-ketobutyric acid///2-Keto-4-methylthiobutanoic acid///4-(Methylthio)-2-oxobutanoic acid///AC1Q5RHU///AC1L19BD///alpha-Keto-methiolbutyric acid///SCHEMBL126896///CHEBI:33574///CTK5A8242///HMDB01553///4-Methylthio-2-ketobutanoic acid///SXFSQZDSUWACKX-UHFFFAOYSA-N///2-oxo-4-(methylthio)butyric acid///4-(Methylthio)-2-oxobutyric acid///BDBM154571///4-Methylmercapto-2-oxobutyric acid///4-methylsulfanyl-2-oxo-butanoicacid///4-methylsulfanyl-2-oxobutanoic acid///ZINC1532883///4-(methylthio)-2-oxo-butanoic acid///AR-1I1082///Butanoic acid, 4-methylthio-2-oxo-///LMFA01060170///UNII-286060413U///4-methylsulfanyl-2-oxo-butanoic acid///AKOS006222790///Butanoic acid,4-(methylthio)-2-oxo-///Butyric acid, 4-(methylthio)-2-oxo-",null,117219,"CHEBI:16723///CHEBI:33574","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16723///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33574","A 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase.///The 2-oxo monocarboxylic acid anion derived from 4-methylthio-2-oxobutanoic acid. The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase.","C5H8O3S","HMDB01553","http://www.hmdb.ca/metabolites/HMDB01553",null,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",null,"C01180","http://www.genome.jp/dbget-bin/www_bget?C01180","LMFA01060170","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060170","CPD-479",148.019415116,"4-Methylthio-2-oxobutanoic acid","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",0,1,0,473,"http://pubchem.ncbi.nlm.nih.gov/compound/473","chebi///lipidmaps///metacyc///hmdb","4-Methylthio-2-oxobutanoic acid///4-methylthio-2-oxobutanoate///2-keto-4-methylthiobutyric acid///Methylthiobutyric acid///2-oxo-4-methylthiobutanoate///KMTB///ketomethiobutyric acid///2-oxo-4-methylthiobutanoic acid///583-92-6///alpha-Oxo-gamma-methylthiobutyric acid///4-(Methylsulfanyl)-2-oxobutanoic acid///Butanoic acid, 4-(methylthio)-2-oxo-///4-methylthio-2-ketobutanoate///2-oxo-4-methylthio-butanoic acid///2-oxomethionine///alpha-Oxomethionine///alpha-Ketomethionine///KMT///2-Ketothiomethylbutyric acid///gamma-Methiol-keto-butyric acid///S-Methyl-alpha-ketobutyric acid///2-Oxo-4-thiomethylbutyric acid///4-Methylthio-2-ketobutyric acid///2-Keto-4-methylthiobutanoic acid///4-(Methylthio)-2-oxobutanoic acid///AC1Q5RHU///AC1L19BD///alpha-Keto-methiolbutyric acid///SCHEMBL126896///CHEBI:33574///CTK5A8242///HMDB01553///4-Methylthio-2-ketobutanoic acid///SXFSQZDSUWACKX-UHFFFAOYSA-N///2-oxo-4-(methylthio)butyric acid///4-(Methylthio)-2-oxobutyric acid///BDBM154571///4-Methylmercapto-2-oxobutyric acid///4-methylsulfanyl-2-oxo-butanoicacid///4-methylsulfanyl-2-oxobutanoic acid///ZINC1532883///4-(methylthio)-2-oxo-butanoic acid///AR-1I1082///Butanoic acid, 4-methylthio-2-oxo-///LMFA01060170///UNII-286060413U///4-methylsulfanyl-2-oxo-butanoic acid///AKOS006222790///Butanoic acid,4-(methylthio)-2-oxo-///Butyric acid, 4-(methylthio)-2-oxo-",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6957375,1984160.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.504386901855469, 1491.3193359375), (53.25286865234375, 1608.637451171875), (53.506931304931641, 1315.4395751953125), (55.018890380859375, 2717.840087890625), (56.154823303222656, 1588.5364990234375), (63.387893676757812, 1474.4346923828125), (65.039588928222656, 19269.1953125), (66.116127014160156, 1516.7723388671875), (83.498092651367188, 1591.27392578125), (89.164695739746094, 1667.511962890625), (90.796859741210938, 1537.0494384765625), (93.03436279296875, 8174.93896484375), (93.070266723632812, 3206.42822265625), (97.515296936035156, 3103.125732421875), (98.036994934082031, 2433.2138671875), (107.08679962158203, 1954.316162109375), (109.90853881835938, 1558.1224365234375), (111.04459381103516, 3521.34716796875), (121.02892303466797, 75987.0234375), (121.03849029541016, 5517.388671875), (130.06571960449219, 2419.615478515625), (131.04946899414062, 3464.26220703125), (140.95173645019531, 2417.232666015625), (148.03903198242188, 2779.28369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OSOUNOBYRMOXQQ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00244158985635,"OSOUNOBYRMOXQQ-UHFFFAOYSA-N",89864,{"$nulls":3},"C7H7Cl",{"$nulls":3},"InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N",{"$nulls":5},"CPD-10654",126.023627904,"3-Chlorotoluene","InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N","InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N",0,1,0,7931,"http://pubchem.ncbi.nlm.nih.gov/compound/7931","metacyc","3-Chlorotoluene///1-Chloro-3-methylbenzene///M-CHLOROTOLUENE///108-41-8///m-Tolyl chloride///Benzene, 1-chloro-3-methyl-///3-Chloro-1-methylbenzene///Toluene, m-chloro-///1-Methyl-3-chlorobenzene///meta-Chlorotoluene///OSOUNOBYRMOXQQ-UHFFFAOYSA-N///NSC 8767///m-Toluylchloride///PubChem3678///ACMC-1BYRH///AC1L1PVR///TOLUENE,3-CHLORO///1-Chloro-5-methylbenzene///DSSTox_CID_7852///1-chloro-3-methyl-benzene///AC1Q2QN6///3-METHYLCHLOROBENZENE///DSSTox_RID_78590///CHLOROTOLUENE (3-)///DSSTox_GSID_27852///SCHEMBL12595///Toluene, m-chloro- (8CI)///1-chloranyl-3-methyl-benzene///KSC491K8D///UNII-5K8172K9TT///138509_ALDRICH///36696_RIEDEL///PARAGOS 530095///SCHEMBL4699111///CHEMBL1797289///36696_FLUKA///CTK3J1581///NSC8767///5K8172K9TT///METHYL, (3-CHLOROPHENYL)-///NSC-8767///ZINC1648222///EINECS 203-580-5///Tox21_300922///ANW-15939///AR-1F2807///ZINC01648222///AKOS000120610///AS02842///MCULE-9550807032",null,89864,{"$nulls":3},"C7H7Cl",{"$nulls":3},"InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N",{"$nulls":5},"CPD-10654",126.023627904,"3-Chlorotoluene","InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N","InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N",0,1,0,7931,"http://pubchem.ncbi.nlm.nih.gov/compound/7931","metacyc","3-Chlorotoluene///1-Chloro-3-methylbenzene///M-CHLOROTOLUENE///108-41-8///m-Tolyl chloride///Benzene, 1-chloro-3-methyl-///3-Chloro-1-methylbenzene///Toluene, m-chloro-///1-Methyl-3-chlorobenzene///meta-Chlorotoluene///OSOUNOBYRMOXQQ-UHFFFAOYSA-N///NSC 8767///m-Toluylchloride///PubChem3678///ACMC-1BYRH///AC1L1PVR///TOLUENE,3-CHLORO///1-Chloro-5-methylbenzene///DSSTox_CID_7852///1-chloro-3-methyl-benzene///AC1Q2QN6///3-METHYLCHLOROBENZENE///DSSTox_RID_78590///CHLOROTOLUENE (3-)///DSSTox_GSID_27852///SCHEMBL12595///Toluene, m-chloro- (8CI)///1-chloranyl-3-methyl-benzene///KSC491K8D///UNII-5K8172K9TT///138509_ALDRICH///36696_RIEDEL///PARAGOS 530095///SCHEMBL4699111///CHEMBL1797289///36696_FLUKA///CTK3J1581///NSC8767///5K8172K9TT///METHYL, (3-CHLOROPHENYL)-///NSC-8767///ZINC1648222///EINECS 203-580-5///Tox21_300922///ANW-15939///AR-1F2807///ZINC01648222///AKOS000120610///AS02842///MCULE-9550807032",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6957375,1984160.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.504386901855469, 1491.3193359375), (53.25286865234375, 1608.637451171875), (53.506931304931641, 1315.4395751953125), (55.018890380859375, 2717.840087890625), (56.154823303222656, 1588.5364990234375), (63.387893676757812, 1474.4346923828125), (65.039588928222656, 19269.1953125), (66.116127014160156, 1516.7723388671875), (83.498092651367188, 1591.27392578125), (89.164695739746094, 1667.511962890625), (90.796859741210938, 1537.0494384765625), (93.03436279296875, 8174.93896484375), (93.070266723632812, 3206.42822265625), (97.515296936035156, 3103.125732421875), (98.036994934082031, 2433.2138671875), (107.08679962158203, 1954.316162109375), (109.90853881835938, 1558.1224365234375), (111.04459381103516, 3521.34716796875), (121.02892303466797, 75987.0234375), (121.03849029541016, 5517.388671875), (130.06571960449219, 2419.615478515625), (131.04946899414062, 3464.26220703125), (140.95173645019531, 2417.232666015625), (148.03903198242188, 2779.28369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KCXMKQUNVWSEMD-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00399227020218,"KCXMKQUNVWSEMD-UHFFFAOYSA-N",60115,"CHEBI:615597","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:615597","A member of the class of  benzyl chlorides that is toluene substituted on the alpha-carbon with chlorine.","C7H7Cl","HMDB59882","http://www.hmdb.ca/metabolites/HMDB59882",null,"InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","KCXMKQUNVWSEMD-UHFFFAOYSA-N",null,"C19167","http://www.genome.jp/dbget-bin/www_bget?C19167",{"$nulls":3},126.023627904,"BENZYL CHLORIDE","InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","KCXMKQUNVWSEMD-UHFFFAOYSA-N","InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","KCXMKQUNVWSEMD-UHFFFAOYSA-N",0,1,0,7503,"http://pubchem.ncbi.nlm.nih.gov/compound/7503","chebi///wikidata///hmdb","BENZYL CHLORIDE///(Chloromethyl)benzene///100-44-7///Benzylchloride///Chloromethylbenzene///alpha-Chlorotoluene///Benzene, (chloromethyl)-///Benzylchlorid///Tolyl chloride///Chlorophenylmethane///Chlorure de benzyle///CHLOROTOLUENE///Toluene, ar-chloro-///Benzene, chloromethyl-///benzyl-chloride///NCI-C06360///RCRA waste number P028///chloromethyl-benzene///Oxsol 10///.alpha.-Chlorotoluene///.omega.-Chlorotoluene///Benzile (cloruro di)///Benzyle (chlorure de)///Benzylchlorid [German]///Toluene, alpha-chloro-///NSC 8043///RCRA waste no. P028///Toluene, .alpha.-chloro-///CCRIS 79///Chlorure de benzyle [French]///UNII-83H19HW7K6///HSDB 368///Benzile (cloruro di) [Italian]///Benzyle (chlorure de) [French]///CHEBI:615597///KCXMKQUNVWSEMD-UHFFFAOYSA-N///EINECS 202-853-6///EINECS 246-698-2///SBB040645///UN1738///BRN 0471308///AI3-15518///Benzyl chloride-(ring-13C6)///benzyi chloride///a-Chlorotoluene///omega-Chlorotoluene///alpha-chloro-toluene///Benzile(cloruro di)///Phenylmethyl chloride///Benzyle(chlorure de)///(Chloromethyl)-benzene///1-(chloromethyl)benzene///ACMC-1BSIO///AC1L1OWP///C6H5CH2Cl///DSSTox_CID_153///TOLUENE,ALPHA-CHLORO///AC1Q3U1S///AC1Q3U9J///SCHEMBL7413///WLN: G1R///DSSTox_RID_75405///DSSTox_GSID_20153///Benzyl chloride, unstabilized///METHYL, CHLOROPHENYL-///KSC163A7T///63868_ALDRICH///185558_ALDRICH///643661_ALDRICH///Benzene, (chloromethyl)- (VA///CHEMBL498878///63861_FLUKA///63862_FLUKA///63868_FLUKA///NSC8043///83H19HW7K6///NSC-8043///ZINC1586371///Tox21_200266///ANW-42399///AR-1H9678///LS-305///ZINC01586371///AKOS000118784///Benzyl chloride [UN1738] [Poison]///MCULE-5056501597///RP19719///TRA0066090///UN 1738///Benzyl chloride [UN1738]  [Poison]///NCGC00090818-01///NCGC00090818-02///NCGC00257820-01///AJ-27548///AK110173///BC210975///CAS-100-44-7///CJ-05522///CJ-25238///OR000552///OR252253///OR252254///OR252255///OR259267///SC-19574///DB-058434///KB-200535///LS-154029///B0412///FT-0622815///ST24026336///ST50214092///C19167///29457-EP2272817A1///29457-EP2277878A1///29457-EP2284157A1///29457-EP2298746A1///29457-EP2305668A1///29457-EP2308875A1///29457-EP2311825A1///29457-EP2311842A2///29457-EP2371831A1///41092-EP2298734A2///41092-EP2305668A1///41092-EP2308873A1///41092-EP2311831A1///108795-EP2284166A1///108795-EP2298762A2///108795-EP2298769A1///4-05-00-00809 (Beilstein Handbook Reference)///3B4-0906///I01-4511///Q-200697///F2190-0251///Benzyl chloride, unstabilized [UN1738]  [Poison, Corrosive]///Benzyl chloride, unstabilized [UN1738] [Poison, Corrosive]///InChI=1/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H///27987-13-9///9CL",null,60115,"CHEBI:615597","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:615597","A member of the class of  benzyl chlorides that is toluene substituted on the alpha-carbon with chlorine.","C7H7Cl","HMDB59882","http://www.hmdb.ca/metabolites/HMDB59882",null,"InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","KCXMKQUNVWSEMD-UHFFFAOYSA-N",null,"C19167","http://www.genome.jp/dbget-bin/www_bget?C19167",{"$nulls":3},126.023627904,"BENZYL CHLORIDE","InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","KCXMKQUNVWSEMD-UHFFFAOYSA-N","InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","KCXMKQUNVWSEMD-UHFFFAOYSA-N",0,1,0,7503,"http://pubchem.ncbi.nlm.nih.gov/compound/7503","chebi///wikidata///hmdb","BENZYL CHLORIDE///(Chloromethyl)benzene///100-44-7///Benzylchloride///Chloromethylbenzene///alpha-Chlorotoluene///Benzene, (chloromethyl)-///Benzylchlorid///Tolyl chloride///Chlorophenylmethane///Chlorure de benzyle///CHLOROTOLUENE///Toluene, ar-chloro-///Benzene, chloromethyl-///benzyl-chloride///NCI-C06360///RCRA waste number P028///chloromethyl-benzene///Oxsol 10///.alpha.-Chlorotoluene///.omega.-Chlorotoluene///Benzile (cloruro di)///Benzyle (chlorure de)///Benzylchlorid [German]///Toluene, alpha-chloro-///NSC 8043///RCRA waste no. P028///Toluene, .alpha.-chloro-///CCRIS 79///Chlorure de benzyle [French]///UNII-83H19HW7K6///HSDB 368///Benzile (cloruro di) [Italian]///Benzyle (chlorure de) [French]///CHEBI:615597///KCXMKQUNVWSEMD-UHFFFAOYSA-N///EINECS 202-853-6///EINECS 246-698-2///SBB040645///UN1738///BRN 0471308///AI3-15518///Benzyl chloride-(ring-13C6)///benzyi chloride///a-Chlorotoluene///omega-Chlorotoluene///alpha-chloro-toluene///Benzile(cloruro di)///Phenylmethyl chloride///Benzyle(chlorure de)///(Chloromethyl)-benzene///1-(chloromethyl)benzene///ACMC-1BSIO///AC1L1OWP///C6H5CH2Cl///DSSTox_CID_153///TOLUENE,ALPHA-CHLORO///AC1Q3U1S///AC1Q3U9J///SCHEMBL7413///WLN: G1R///DSSTox_RID_75405///DSSTox_GSID_20153///Benzyl chloride, unstabilized///METHYL, CHLOROPHENYL-///KSC163A7T///63868_ALDRICH///185558_ALDRICH///643661_ALDRICH///Benzene, (chloromethyl)- (VA///CHEMBL498878///63861_FLUKA///63862_FLUKA///63868_FLUKA///NSC8043///83H19HW7K6///NSC-8043///ZINC1586371///Tox21_200266///ANW-42399///AR-1H9678///LS-305///ZINC01586371///AKOS000118784///Benzyl chloride [UN1738] [Poison]///MCULE-5056501597///RP19719///TRA0066090///UN 1738///Benzyl chloride [UN1738]  [Poison]///NCGC00090818-01///NCGC00090818-02///NCGC00257820-01///AJ-27548///AK110173///BC210975///CAS-100-44-7///CJ-05522///CJ-25238///OR000552///OR252253///OR252254///OR252255///OR259267///SC-19574///DB-058434///KB-200535///LS-154029///B0412///FT-0622815///ST24026336///ST50214092///C19167///29457-EP2272817A1///29457-EP2277878A1///29457-EP2284157A1///29457-EP2298746A1///29457-EP2305668A1///29457-EP2308875A1///29457-EP2311825A1///29457-EP2311842A2///29457-EP2371831A1///41092-EP2298734A2///41092-EP2305668A1///41092-EP2308873A1///41092-EP2311831A1///108795-EP2284166A1///108795-EP2298762A2///108795-EP2298769A1///4-05-00-00809 (Beilstein Handbook Reference)///3B4-0906///I01-4511///Q-200697///F2190-0251///Benzyl chloride, unstabilized [UN1738]  [Poison, Corrosive]///Benzyl chloride, unstabilized [UN1738] [Poison, Corrosive]///InChI=1/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H///27987-13-9///9CL",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6957375,1984160.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.504386901855469, 1491.3193359375), (53.25286865234375, 1608.637451171875), (53.506931304931641, 1315.4395751953125), (55.018890380859375, 2717.840087890625), (56.154823303222656, 1588.5364990234375), (63.387893676757812, 1474.4346923828125), (65.039588928222656, 19269.1953125), (66.116127014160156, 1516.7723388671875), (83.498092651367188, 1591.27392578125), (89.164695739746094, 1667.511962890625), (90.796859741210938, 1537.0494384765625), (93.03436279296875, 8174.93896484375), (93.070266723632812, 3206.42822265625), (97.515296936035156, 3103.125732421875), (98.036994934082031, 2433.2138671875), (107.08679962158203, 1954.316162109375), (109.90853881835938, 1558.1224365234375), (111.04459381103516, 3521.34716796875), (121.02892303466797, 75987.0234375), (121.03849029541016, 5517.388671875), (130.06571960449219, 2419.615478515625), (131.04946899414062, 3464.26220703125), (140.95173645019531, 2417.232666015625), (148.03903198242188, 2779.28369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NPDACUSDTOMAMK-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00244158985635,"NPDACUSDTOMAMK-UHFFFAOYSA-N",82663,"CHEBI:34401","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34401",null,"C7H7Cl",{"$nulls":3},"InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3","NPDACUSDTOMAMK-UHFFFAOYSA-N",null,"C14451","http://www.genome.jp/dbget-bin/www_bget?C14451",null,null,"CPD-7697",126.023627904,"4-Chlorotoluene","InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3","NPDACUSDTOMAMK-UHFFFAOYSA-N","InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3","NPDACUSDTOMAMK-UHFFFAOYSA-N",0,1,0,7810,"http://pubchem.ncbi.nlm.nih.gov/compound/7810","chebi///metacyc","4-Chlorotoluene///1-Chloro-4-methylbenzene///106-43-4///P-CHLOROTOLUENE///p-Tolyl chloride///Benzene, 1-chloro-4-methyl-///Toluene, p-chloro-///1-Methyl-4-chlorobenzene///4-Chloro-1-methylbenzene///para-Chlorotoluene///NSC 404114///CCRIS 6000///CHEBI:34401///HSDB 1343///NPDACUSDTOMAMK-UHFFFAOYSA-N///EINECS 203-397-0///SBB040887///AI3-16045///DSSTox_CID_4814///DSSTox_RID_77540///DSSTox_GSID_24814///CAS-106-43-4///parachloro toluene///4-tolyl chloride///4-methylchlorobenzene///4-methylphenylchloride///4-methyl-chlorobenzene///4-methylphenyl chloride///PubChem19750///AC1L1PLO///AC1Q2QSP///TOLUENE,4-CHLORO///1-chloro-4-methyl-benzene///WLN: GR D1///SCHEMBL12679///KSC175Q2D///47798_SUPELCO///BIDD:ER0277///UNII-Q8R236H42N///111929_ALDRICH///36697_RIEDEL///CHEMBL1797268///26550_FLUKA///36697_FLUKA///CTK0H5821///Q8R236H42N///ZINC1596323///Tox21_201408///Tox21_300346///ANW-15347",null,82663,"CHEBI:34401","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34401",null,"C7H7Cl",{"$nulls":3},"InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3","NPDACUSDTOMAMK-UHFFFAOYSA-N",null,"C14451","http://www.genome.jp/dbget-bin/www_bget?C14451",null,null,"CPD-7697",126.023627904,"4-Chlorotoluene","InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3","NPDACUSDTOMAMK-UHFFFAOYSA-N","InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3","NPDACUSDTOMAMK-UHFFFAOYSA-N",0,1,0,7810,"http://pubchem.ncbi.nlm.nih.gov/compound/7810","chebi///metacyc","4-Chlorotoluene///1-Chloro-4-methylbenzene///106-43-4///P-CHLOROTOLUENE///p-Tolyl chloride///Benzene, 1-chloro-4-methyl-///Toluene, p-chloro-///1-Methyl-4-chlorobenzene///4-Chloro-1-methylbenzene///para-Chlorotoluene///NSC 404114///CCRIS 6000///CHEBI:34401///HSDB 1343///NPDACUSDTOMAMK-UHFFFAOYSA-N///EINECS 203-397-0///SBB040887///AI3-16045///DSSTox_CID_4814///DSSTox_RID_77540///DSSTox_GSID_24814///CAS-106-43-4///parachloro toluene///4-tolyl chloride///4-methylchlorobenzene///4-methylphenylchloride///4-methyl-chlorobenzene///4-methylphenyl chloride///PubChem19750///AC1L1PLO///AC1Q2QSP///TOLUENE,4-CHLORO///1-chloro-4-methyl-benzene///WLN: GR D1///SCHEMBL12679///KSC175Q2D///47798_SUPELCO///BIDD:ER0277///UNII-Q8R236H42N///111929_ALDRICH///36697_RIEDEL///CHEMBL1797268///26550_FLUKA///36697_FLUKA///CTK0H5821///Q8R236H42N///ZINC1596323///Tox21_201408///Tox21_300346///ANW-15347",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6957375,1984160.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.504386901855469, 1491.3193359375), (53.25286865234375, 1608.637451171875), (53.506931304931641, 1315.4395751953125), (55.018890380859375, 2717.840087890625), (56.154823303222656, 1588.5364990234375), (63.387893676757812, 1474.4346923828125), (65.039588928222656, 19269.1953125), (66.116127014160156, 1516.7723388671875), (83.498092651367188, 1591.27392578125), (89.164695739746094, 1667.511962890625), (90.796859741210938, 1537.0494384765625), (93.03436279296875, 8174.93896484375), (93.070266723632812, 3206.42822265625), (97.515296936035156, 3103.125732421875), (98.036994934082031, 2433.2138671875), (107.08679962158203, 1954.316162109375), (109.90853881835938, 1558.1224365234375), (111.04459381103516, 3521.34716796875), (121.02892303466797, 75987.0234375), (121.03849029541016, 5517.388671875), (130.06571960449219, 2419.615478515625), (131.04946899414062, 3464.26220703125), (140.95173645019531, 2417.232666015625), (148.03903198242188, 2779.28369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RIYPSXBGLXRZNJ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000292757251517,"RIYPSXBGLXRZNJ-UHFFFAOYSA-N",107039,{"$nulls":3},"C3H8FO2P",{"$nulls":3},"InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",{"$nulls":6},126.024594346,"Ethyl methylphosphonofluoridate","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",0,1,0,160541,"http://pubchem.ncbi.nlm.nih.gov/compound/160541","wikidata","Ethyl methylphosphonofluoridate///Phoshonofluoridic acid, methyl-, ethyl ester///673-97-2///AC1L4NSX///AC1Q4OW0///Ethyl methyl phosphonofluoridate///SCHEMBL4811097///Methylethoxyfluorophosphine oxide///o-ethyl methylphosphonofluoridate///CTK5C6119///Ethyl methylphosphonofluoridoate #///RIYPSXBGLXRZNJ-UHFFFAOYSA-N///AR-1I9803///AR-1I9804///1-[fluoro(methyl)phosphoryl]oxyethane///AKOS006275979///OR325060///Phosphonofluoridic acid, methyl-, ethyl ester///Phosphonofluoridicacid, P-methyl-, ethyl ester///METHYLPHOSPHONIC ACID ETHYL ESTER FLUORIDE///Phosphonofluoridic acid, P-methyl-, ethyl ester///Methylphoshonic acid, fluoroanhydride-, ethyl ester",null,107039,{"$nulls":3},"C3H8FO2P",{"$nulls":3},"InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",{"$nulls":6},126.024594346,"Ethyl methylphosphonofluoridate","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",0,1,0,160541,"http://pubchem.ncbi.nlm.nih.gov/compound/160541","wikidata","Ethyl methylphosphonofluoridate///Phoshonofluoridic acid, methyl-, ethyl ester///673-97-2///AC1L4NSX///AC1Q4OW0///Ethyl methyl phosphonofluoridate///SCHEMBL4811097///Methylethoxyfluorophosphine oxide///o-ethyl methylphosphonofluoridate///CTK5C6119///Ethyl methylphosphonofluoridoate #///RIYPSXBGLXRZNJ-UHFFFAOYSA-N///AR-1I9803///AR-1I9804///1-[fluoro(methyl)phosphoryl]oxyethane///AKOS006275979///OR325060///Phosphonofluoridic acid, methyl-, ethyl ester///Phosphonofluoridicacid, P-methyl-, ethyl ester///METHYLPHOSPHONIC ACID ETHYL ESTER FLUORIDE///Phosphonofluoridic acid, P-methyl-, ethyl ester///Methylphoshonic acid, fluoroanhydride-, ethyl ester",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6957375,1984160.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.504386901855469, 1491.3193359375), (53.25286865234375, 1608.637451171875), (53.506931304931641, 1315.4395751953125), (55.018890380859375, 2717.840087890625), (56.154823303222656, 1588.5364990234375), (63.387893676757812, 1474.4346923828125), (65.039588928222656, 19269.1953125), (66.116127014160156, 1516.7723388671875), (83.498092651367188, 1591.27392578125), (89.164695739746094, 1667.511962890625), (90.796859741210938, 1537.0494384765625), (93.03436279296875, 8174.93896484375), (93.070266723632812, 3206.42822265625), (97.515296936035156, 3103.125732421875), (98.036994934082031, 2433.2138671875), (107.08679962158203, 1954.316162109375), (109.90853881835938, 1558.1224365234375), (111.04459381103516, 3521.34716796875), (121.02892303466797, 75987.0234375), (121.03849029541016, 5517.388671875), (130.06571960449219, 2419.615478515625), (131.04946899414062, 3464.26220703125), (140.95173645019531, 2417.232666015625), (148.03903198242188, 2779.28369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DLEGDLSLRSOURQ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.48777606035e-06,"d":"1.49E-06"},"DLEGDLSLRSOURQ-UHFFFAOYSA-N",23075,{"$nulls":3},"C4H5F3O",{"$nulls":3},"InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",{"$nulls":6},126.02924944,"FLUROXENE","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",0,1,0,9844,"http://pubchem.ncbi.nlm.nih.gov/compound/9844","wikidata","FLUROXENE///2,2,2-Trifluoroethyl vinyl ether///406-90-6///(2,2,2-Trifluoroethoxy)ethene///Fluoromar///Flurossene [DCIT]///Fluroxenum [INN-Latin]///Ethene, (2,2,2-trifluoroethoxy)-///Fluroxeno [INN-Spanish]///UNII-FO7JHA3G03///C4H5F3O///2-ethenoxy-1,1,1-trifluoroethane///Fluroxene [Anaesthetics, volatile]///EINECS 206-977-1///Ether, 2,2,2-trifluoroethyl vinyl///BRN 1745876///Flurossene///Fluroxenum///Fluroxeno///Fluoromar (TN)///Fluroxene (USAN)///ACMC-1AFWH///Fluroxene [USAN:INN]///AC1L1TYA///Fluroxene [USAN:INN:NF]///FO7JHA3G03///SCHEMBL60167///AC1Q4K88///CHEMBL141446///CTK4I3570///(2,2,2-Trifluoroethoxy)ethylene///DLEGDLSLRSOURQ-UHFFFAOYSA-N///HMS3264D10///KST-1A4827///Pharmakon1600-01506162///2,2,2-trifluoro-1-vinyloxyethane///Ethene,(2,2,2-trifluoroethoxy)-///HY-B1163///ZINC2040641///AR-1A1815///NSC760364///PC4526///SBB085620///ZINC02040641///AKOS009159362///2,2,2-TRIFLUOROETHYLVINYLETHER///CCG-213622///CS-4763///NSC-760364///2-ethenoxy-1,1,1-tris(fluoranyl)ethane///CJ-32404///KB-16190///LS-67893///OR022963///OR168230///TC-171524///FT-0609045///X2021///D04237///A825240///I14-90534",null,23075,{"$nulls":3},"C4H5F3O",{"$nulls":3},"InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",{"$nulls":6},126.02924944,"FLUROXENE","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",0,1,0,9844,"http://pubchem.ncbi.nlm.nih.gov/compound/9844","wikidata","FLUROXENE///2,2,2-Trifluoroethyl vinyl ether///406-90-6///(2,2,2-Trifluoroethoxy)ethene///Fluoromar///Flurossene [DCIT]///Fluroxenum [INN-Latin]///Ethene, (2,2,2-trifluoroethoxy)-///Fluroxeno [INN-Spanish]///UNII-FO7JHA3G03///C4H5F3O///2-ethenoxy-1,1,1-trifluoroethane///Fluroxene [Anaesthetics, volatile]///EINECS 206-977-1///Ether, 2,2,2-trifluoroethyl vinyl///BRN 1745876///Flurossene///Fluroxenum///Fluroxeno///Fluoromar (TN)///Fluroxene (USAN)///ACMC-1AFWH///Fluroxene [USAN:INN]///AC1L1TYA///Fluroxene [USAN:INN:NF]///FO7JHA3G03///SCHEMBL60167///AC1Q4K88///CHEMBL141446///CTK4I3570///(2,2,2-Trifluoroethoxy)ethylene///DLEGDLSLRSOURQ-UHFFFAOYSA-N///HMS3264D10///KST-1A4827///Pharmakon1600-01506162///2,2,2-trifluoro-1-vinyloxyethane///Ethene,(2,2,2-trifluoroethoxy)-///HY-B1163///ZINC2040641///AR-1A1815///NSC760364///PC4526///SBB085620///ZINC02040641///AKOS009159362///2,2,2-TRIFLUOROETHYLVINYLETHER///CCG-213622///CS-4763///NSC-760364///2-ethenoxy-1,1,1-tris(fluoranyl)ethane///CJ-32404///KB-16190///LS-67893///OR022963///OR168230///TC-171524///FT-0609045///X2021///D04237///A825240///I14-90534",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6957375,1984160.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.504386901855469, 1491.3193359375), (53.25286865234375, 1608.637451171875), (53.506931304931641, 1315.4395751953125), (55.018890380859375, 2717.840087890625), (56.154823303222656, 1588.5364990234375), (63.387893676757812, 1474.4346923828125), (65.039588928222656, 19269.1953125), (66.116127014160156, 1516.7723388671875), (83.498092651367188, 1591.27392578125), (89.164695739746094, 1667.511962890625), (90.796859741210938, 1537.0494384765625), (93.03436279296875, 8174.93896484375), (93.070266723632812, 3206.42822265625), (97.515296936035156, 3103.125732421875), (98.036994934082031, 2433.2138671875), (107.08679962158203, 1954.316162109375), (109.90853881835938, 1558.1224365234375), (111.04459381103516, 3521.34716796875), (121.02892303466797, 75987.0234375), (121.03849029541016, 5517.388671875), (130.06571960449219, 2419.615478515625), (131.04946899414062, 3464.26220703125), (140.95173645019531, 2417.232666015625), (148.03903198242188, 2779.28369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RFTMILUWMDIPHH-NSCUHMNNSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00888174391389,"RFTMILUWMDIPHH-NSCUHMNNSA-N",106315,{"$nulls":3},"C6H6O3","HMDB32651","http://www.hmdb.ca/metabolites/HMDB32651",null,"InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",{"$nulls":6},126.031694052,"3-Hexenal,2,5-dioxo-","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3","RFTMILUWMDIPHH-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",0,1,0,13433797,"http://pubchem.ncbi.nlm.nih.gov/compound/13433797","hmdb","3-Hexenal,2,5-dioxo-///2,5-Dioxo-3-hexenal///ZINC15121707///AKOS022633191",null,106315,{"$nulls":3},"C6H6O3","HMDB32651","http://www.hmdb.ca/metabolites/HMDB32651",null,"InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",{"$nulls":6},126.031694052,"3-Hexenal,2,5-dioxo-","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3","RFTMILUWMDIPHH-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",0,1,0,13433797,"http://pubchem.ncbi.nlm.nih.gov/compound/13433797","hmdb","3-Hexenal,2,5-dioxo-///2,5-Dioxo-3-hexenal///ZINC15121707///AKOS022633191",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
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","C6H6O3","HMDB30776","http://www.hmdb.ca/metabolites/HMDB30776",null,"InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N",null,"C11918","http://www.genome.jp/dbget-bin/www_bget?C11918",null,null,"CPD-15508",126.031694052,"MALTOL","InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N",0,1,0,8369,"http://pubchem.ncbi.nlm.nih.gov/compound/8369","chebi///wikidata///metacyc///hmdb","MALTOL///3-Hydroxy-2-methyl-4-pyrone///118-71-8///3-Hydroxy-2-methyl-4H-pyran-4-one///Larixinic acid///Palatone///Talmon///Vetol///Larixic acid///Corps praline///2-Methyl pyromeconic acid///4H-Pyran-4-one, 3-hydroxy-2-methyl-///3-Hydroxy-2-methyl-pyran-4-one///2-Methyl-3-hydroxy-4-pyrone///Maltol (natural)///2-Methyl-3-hydroxypyrone///Veltol///2-Methylpyromeconic acid///3-hydroxy-2-methylpyran-4-one///3-Hydroxy-2-methylpyrone///2-Methyl-3-oxy-gamma-pyrone///3-Hydroxy-2-methyl-4-pyranone///3-Hydroxy-2-methyl-gamma-pyrone///NSC2829///NSC 2829///3-Hydroxy-2-methyl-.gamma.-pyrone///UNII-3A9RD92BS4///FEMA No. 2656///CCRIS 3467///2-methyl-3-hydroxy-4-pyranone///CHEBI:69438///3-Hydroxy-2-methyl-1,4-pyrone///XPCTZQVDEJYUGT-UHFFFAOYSA-N///EINECS 204-271-8///BRN 0112169///AI3-18547///DSSTox_CID_5523///DSSTox_RID_77818///DSSTox_GSID_25523///WLN: T6O DVJ B1 CQ///CAS-118-71-8///SMR000059093///Methylmaltol///Maltol solution///Maltol FCC IV///Spectrum_001419///ACMC-1BSCT///SpecPlus_000443///AC1L1QUQ///Spectrum2_001795",null,142752,"CHEBI:69438","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69438","A natural product found in Cordyceps sinensis. ","C6H6O3","HMDB30776","http://www.hmdb.ca/metabolites/HMDB30776",null,"InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N",null,"C11918","http://www.genome.jp/dbget-bin/www_bget?C11918",null,null,"CPD-15508",126.031694052,"MALTOL","InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N",0,1,0,8369,"http://pubchem.ncbi.nlm.nih.gov/compound/8369","chebi///wikidata///metacyc///hmdb","MALTOL///3-Hydroxy-2-methyl-4-pyrone///118-71-8///3-Hydroxy-2-methyl-4H-pyran-4-one///Larixinic acid///Palatone///Talmon///Vetol///Larixic acid///Corps praline///2-Methyl pyromeconic acid///4H-Pyran-4-one, 3-hydroxy-2-methyl-///3-Hydroxy-2-methyl-pyran-4-one///2-Methyl-3-hydroxy-4-pyrone///Maltol (natural)///2-Methyl-3-hydroxypyrone///Veltol///2-Methylpyromeconic acid///3-hydroxy-2-methylpyran-4-one///3-Hydroxy-2-methylpyrone///2-Methyl-3-oxy-gamma-pyrone///3-Hydroxy-2-methyl-4-pyranone///3-Hydroxy-2-methyl-gamma-pyrone///NSC2829///NSC 2829///3-Hydroxy-2-methyl-.gamma.-pyrone///UNII-3A9RD92BS4///FEMA No. 2656///CCRIS 3467///2-methyl-3-hydroxy-4-pyranone///CHEBI:69438///3-Hydroxy-2-methyl-1,4-pyrone///XPCTZQVDEJYUGT-UHFFFAOYSA-N///EINECS 204-271-8///BRN 0112169///AI3-18547///DSSTox_CID_5523///DSSTox_RID_77818///DSSTox_GSID_25523///WLN: T6O DVJ B1 CQ///CAS-118-71-8///SMR000059093///Methylmaltol///Maltol solution///Maltol FCC IV///Spectrum_001419///ACMC-1BSCT///SpecPlus_000443///AC1L1QUQ///Spectrum2_001795",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
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major species at pH 7.3.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",null,"C02752","http://www.genome.jp/dbget-bin/www_bget?C02752",null,null,"CPD-6862",126.031694052,"4-Hydroxy-6-methyl-2-pyrone","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",0,1,0,54675757,"http://pubchem.ncbi.nlm.nih.gov/compound/54675757","chebi///wikidata///metacyc","4-Hydroxy-6-methyl-2-pyrone///675-10-5///2-Hydroxy-6-methyl-4H-pyran-4-one///4-Hydroxy-6-methyl-2H-pyran-2-one///4-hydroxy-6-methylpyran-2-one///Triacetate lactone///70254-61-4///Triacetic acid lactone///2H-PYRAN-2-ONE, 4-HYDROXY-6-METHYL-///6-methyl-4-hydroxy-2-pyrone///6-Methyl-4-hydroxypyron-(2)///CHEMBL54907///CCRIS 3600///2-hydroxy-6-methylpyran-4-one///4-Hydroxy-6-methylpyran-4-one///CHEBI:16458///NSYSSMYQPLSPOD-UHFFFAOYSA-N///EINECS 211-619-2///NSC 34625///3,5-Dihydroxysorbic acid delta-lactone///BRN 0113815///PubChem9569///Spectrum_001904///SpecPlus_000816///Spectrum2_001978///Spectrum3_001720///Spectrum4_001907///Spectrum5_000594///4-hydroxy-6-methylpyrone///6-methyl-4-hydroxypyrone///ACMC-1BI0S///4-hydroxy-6-methyl-pyrone///4-hydroxy-6-methylpyranone///UNII-S1S883S4EE///4-hydroxy-6-methyl pyranone///BSPBio_003340///H43415_ALDRICH///KBioGR_002500///KBioSS_002438///KSC356A1J///DivK1c_006912///SCHEMBL320025///SCHEMBL918518///SPECTRUM1600759///SPBio_002135///S1S883S4EE///4-hydroxy-6-methyl pyr-2-one///4-Hydroxy-6-Methyl-a-pyrone;///6-Methyl-4-hydroxypyran-2-one///55850_FLUKA",null,83665,"CHEBI:16458///CHEBI:57778","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16458///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57778","Conjugate base of triacetate lactone arising from deprotonation of the 4-hydroxy group; major species at pH 7.3.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",null,"C02752","http://www.genome.jp/dbget-bin/www_bget?C02752",null,null,"CPD-6862",126.031694052,"4-Hydroxy-6-methyl-2-pyrone","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",0,1,0,54675757,"http://pubchem.ncbi.nlm.nih.gov/compound/54675757","chebi///wikidata///metacyc","4-Hydroxy-6-methyl-2-pyrone///675-10-5///2-Hydroxy-6-methyl-4H-pyran-4-one///4-Hydroxy-6-methyl-2H-pyran-2-one///4-hydroxy-6-methylpyran-2-one///Triacetate lactone///70254-61-4///Triacetic acid lactone///2H-PYRAN-2-ONE, 4-HYDROXY-6-METHYL-///6-methyl-4-hydroxy-2-pyrone///6-Methyl-4-hydroxypyron-(2)///CHEMBL54907///CCRIS 3600///2-hydroxy-6-methylpyran-4-one///4-Hydroxy-6-methylpyran-4-one///CHEBI:16458///NSYSSMYQPLSPOD-UHFFFAOYSA-N///EINECS 211-619-2///NSC 34625///3,5-Dihydroxysorbic acid delta-lactone///BRN 0113815///PubChem9569///Spectrum_001904///SpecPlus_000816///Spectrum2_001978///Spectrum3_001720///Spectrum4_001907///Spectrum5_000594///4-hydroxy-6-methylpyrone///6-methyl-4-hydroxypyrone///ACMC-1BI0S///4-hydroxy-6-methyl-pyrone///4-hydroxy-6-methylpyranone///UNII-S1S883S4EE///4-hydroxy-6-methyl pyranone///BSPBio_003340///H43415_ALDRICH///KBioGR_002500///KBioSS_002438///KSC356A1J///DivK1c_006912///SCHEMBL320025///SCHEMBL918518///SPECTRUM1600759///SPBio_002135///S1S883S4EE///4-hydroxy-6-methyl pyr-2-one///4-Hydroxy-6-Methyl-a-pyrone;///6-Methyl-4-hydroxypyran-2-one///55850_FLUKA",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6957375,1984160.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.504386901855469, 1491.3193359375), (53.25286865234375, 1608.637451171875), (53.506931304931641, 1315.4395751953125), (55.018890380859375, 2717.840087890625), (56.154823303222656, 1588.5364990234375), (63.387893676757812, 1474.4346923828125), (65.039588928222656, 19269.1953125), (66.116127014160156, 1516.7723388671875), (83.498092651367188, 1591.27392578125), (89.164695739746094, 1667.511962890625), (90.796859741210938, 1537.0494384765625), (93.03436279296875, 8174.93896484375), (93.070266723632812, 3206.42822265625), (97.515296936035156, 3103.125732421875), (98.036994934082031, 2433.2138671875), (107.08679962158203, 1954.316162109375), (109.90853881835938, 1558.1224365234375), (111.04459381103516, 3521.34716796875), (121.02892303466797, 75987.0234375), (121.03849029541016, 5517.388671875), (130.06571960449219, 2419.615478515625), (131.04946899414062, 3464.26220703125), (140.95173645019531, 2417.232666015625), (148.03903198242188, 2779.28369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MFGALGYVFGDXIX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00504916740945,"MFGALGYVFGDXIX-UHFFFAOYSA-N",189875,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",0,0,0,{"$nulls":5},189875,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",0,0,0,{"$nulls":5},349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6957375,1984160.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.504386901855469, 1491.3193359375), (53.25286865234375, 1608.637451171875), (53.506931304931641, 1315.4395751953125), (55.018890380859375, 2717.840087890625), (56.154823303222656, 1588.5364990234375), (63.387893676757812, 1474.4346923828125), (65.039588928222656, 19269.1953125), (66.116127014160156, 1516.7723388671875), (83.498092651367188, 1591.27392578125), (89.164695739746094, 1667.511962890625), (90.796859741210938, 1537.0494384765625), (93.03436279296875, 8174.93896484375), (93.070266723632812, 3206.42822265625), (97.515296936035156, 3103.125732421875), (98.036994934082031, 2433.2138671875), (107.08679962158203, 1954.316162109375), (109.90853881835938, 1558.1224365234375), (111.04459381103516, 3521.34716796875), (121.02892303466797, 75987.0234375), (121.03849029541016, 5517.388671875), (130.06571960449219, 2419.615478515625), (131.04946899414062, 3464.26220703125), (140.95173645019531, 2417.232666015625), (148.03903198242188, 2779.28369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WQGWDDDVZFFDIG-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.014261370885,"WQGWDDDVZFFDIG-UHFFFAOYSA-N",136231,"CHEBI:16164","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16164","A  benzenetriol carrying hydroxy groups at positions 1, 2 and 3.","C6H6O3","HMDB13674","http://www.hmdb.ca/metabolites/HMDB13674",null,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",null,"C01108","http://www.genome.jp/dbget-bin/www_bget?C01108",null,null,"PYROGALLOL",126.031694052,"pyrogallol","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",0,1,0,1057,"http://pubchem.ncbi.nlm.nih.gov/compound/1057","chebi///wikidata///metacyc///hmdb","pyrogallol///benzene-1,2,3-triol///1,2,3-trihydroxybenzene///pyrogallic acid///87-66-1///1,2,3-benzenetriol///Fouramine Brown AP///fourrine PG///fourrine 85///Pyro///Piral///C.I. Oxidation Base 32///fouramine base ap///Benzenetriol///C.I. 76515///1,2,3-Trihydroxybenzen///Benzene, 1,2,3-trihydroxy-///2,3-Dihydroxyphenol///CI Oxidation Base 32///NSC 5035///UNII-01Y4A2QXY0///CCRIS 1940///CHEMBL307145///HSDB 794///CHEBI:16164///1,2,3-Trihydroxybenzen [Czech]///WQGWDDDVZFFDIG-UHFFFAOYSA-N///1,2,3-TRIHYDROXY-BENZENE///EINECS 201-762-9///BRN 0907431///NCGC00091507-01///CI 76515///AI3-00709///DSSTox_CID_5983///DSSTox_RID_77980///DSSTox_GSID_25983///35296-77-6///1,2,3-Trihydroxybenzen (CZECH)///2,2',2\"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]///CAS-87-66-1///GMN///PYG///Pyrogallol polymer///Pyrogallol [NF]///Pyrogallol solution///1,3-Benzenetriol///PYROP///Pyrogallol [NF X]///1,3-Trihydroxybenzen///1,3-Trihydroxybenzene",null,136231,"CHEBI:16164","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16164","A  benzenetriol carrying hydroxy groups at positions 1, 2 and 3.","C6H6O3","HMDB13674","http://www.hmdb.ca/metabolites/HMDB13674",null,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",null,"C01108","http://www.genome.jp/dbget-bin/www_bget?C01108",null,null,"PYROGALLOL",126.031694052,"pyrogallol","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",0,1,0,1057,"http://pubchem.ncbi.nlm.nih.gov/compound/1057","chebi///wikidata///metacyc///hmdb","pyrogallol///benzene-1,2,3-triol///1,2,3-trihydroxybenzene///pyrogallic acid///87-66-1///1,2,3-benzenetriol///Fouramine Brown AP///fourrine PG///fourrine 85///Pyro///Piral///C.I. Oxidation Base 32///fouramine base ap///Benzenetriol///C.I. 76515///1,2,3-Trihydroxybenzen///Benzene, 1,2,3-trihydroxy-///2,3-Dihydroxyphenol///CI Oxidation Base 32///NSC 5035///UNII-01Y4A2QXY0///CCRIS 1940///CHEMBL307145///HSDB 794///CHEBI:16164///1,2,3-Trihydroxybenzen [Czech]///WQGWDDDVZFFDIG-UHFFFAOYSA-N///1,2,3-TRIHYDROXY-BENZENE///EINECS 201-762-9///BRN 0907431///NCGC00091507-01///CI 76515///AI3-00709///DSSTox_CID_5983///DSSTox_RID_77980///DSSTox_GSID_25983///35296-77-6///1,2,3-Trihydroxybenzen (CZECH)///2,2',2\"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]///CAS-87-66-1///GMN///PYG///Pyrogallol polymer///Pyrogallol [NF]///Pyrogallol solution///1,3-Benzenetriol///PYROP///Pyrogallol [NF X]///1,3-Trihydroxybenzen///1,3-Trihydroxybenzene",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6957375,1984160.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.504386901855469, 1491.3193359375), (53.25286865234375, 1608.637451171875), (53.506931304931641, 1315.4395751953125), (55.018890380859375, 2717.840087890625), (56.154823303222656, 1588.5364990234375), (63.387893676757812, 1474.4346923828125), (65.039588928222656, 19269.1953125), (66.116127014160156, 1516.7723388671875), (83.498092651367188, 1591.27392578125), (89.164695739746094, 1667.511962890625), (90.796859741210938, 1537.0494384765625), (93.03436279296875, 8174.93896484375), (93.070266723632812, 3206.42822265625), (97.515296936035156, 3103.125732421875), (98.036994934082031, 2433.2138671875), (107.08679962158203, 1954.316162109375), (109.90853881835938, 1558.1224365234375), (111.04459381103516, 3521.34716796875), (121.02892303466797, 75987.0234375), (121.03849029541016, 5517.388671875), (130.06571960449219, 2419.615478515625), (131.04946899414062, 3464.26220703125), (140.95173645019531, 2417.232666015625), (148.03903198242188, 2779.28369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GGNQRNBDZQJCCN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0144354407469,"GGNQRNBDZQJCCN-UHFFFAOYSA-N",34729,"CHEBI:16971","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16971","A benzenetriol carrying hydroxy groups at positions 1, 2 and 4.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",null,"C02814","http://www.genome.jp/dbget-bin/www_bget?C02814",null,null,"CPD-8130",126.031694052,"1,2,4-BENZENETRIOL","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",0,1,0,10787,"http://pubchem.ncbi.nlm.nih.gov/compound/10787","chebi///wikidata///metacyc","1,2,4-BENZENETRIOL///1,2,4-Trihydroxybenzene///Benzene-1,2,4-triol///Hydroxyhydroquinone///533-73-3///Hydroxyquinol///Oxyhydroquinone///2,5-Dihydroxyphenol///4-Hydroxycatechol///1,3,4-Benzenetriol///Hydroquinone, hydroxy-///1,3,4-Trihydroxybenzene///Oxyhydrochinon///Oxyhydrochinon [German]///NSC 2818///CCRIS 2987///CHEBI:16971///GGNQRNBDZQJCCN-UHFFFAOYSA-N///EINECS 208-575-1///BRN 2042863///AI3-19361///1,4-Benzenetriol///Benzene-1,4-triol///1,4-Trihydroxybenzene///monohydroxy hydroquinone///AC1L1VXZ///WLN: QR BQ DQ///bmse000831///1,2,4-trihydroxy benzene///AC1Q78MW///ACMC-1B10C///SCHEMBL33527///2-Hydroxy-1,4-hydroquinone///2-Hydroxy-p-benzohydroquinone///KSC270C4D///UNII-173O8B04RD///173401_ALDRICH///CHEMBL3092389///CTK1H0141///NSC2818///173O8B04RD///ZINC388437///NSC-2818///ANW-31724///c0264///CT-052///ZINC00388437///AKOS015889832///AS00200///TRA0047808///AC-12373///AK164434///AN-45655///CJ-03250///KB-09993///LS-32260///OR000528///P155///SC-17701///SY004215///ZB011514///AB1008679///DB-018727///TR-018878///FT-0606254///ST51051808///8-AMINO-1-NAPHTHOL-3,6-SULPHONIC ACID///C02814///K-9683///4-06-00-07338 (Beilstein Handbook Reference)///Q-200056///2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-5-HYDROXY///InChI=1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9///HQN",null,34729,"CHEBI:16971","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16971","A benzenetriol carrying hydroxy groups at positions 1, 2 and 4.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",null,"C02814","http://www.genome.jp/dbget-bin/www_bget?C02814",null,null,"CPD-8130",126.031694052,"1,2,4-BENZENETRIOL","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",0,1,0,10787,"http://pubchem.ncbi.nlm.nih.gov/compound/10787","chebi///wikidata///metacyc","1,2,4-BENZENETRIOL///1,2,4-Trihydroxybenzene///Benzene-1,2,4-triol///Hydroxyhydroquinone///533-73-3///Hydroxyquinol///Oxyhydroquinone///2,5-Dihydroxyphenol///4-Hydroxycatechol///1,3,4-Benzenetriol///Hydroquinone, hydroxy-///1,3,4-Trihydroxybenzene///Oxyhydrochinon///Oxyhydrochinon [German]///NSC 2818///CCRIS 2987///CHEBI:16971///GGNQRNBDZQJCCN-UHFFFAOYSA-N///EINECS 208-575-1///BRN 2042863///AI3-19361///1,4-Benzenetriol///Benzene-1,4-triol///1,4-Trihydroxybenzene///monohydroxy hydroquinone///AC1L1VXZ///WLN: QR BQ DQ///bmse000831///1,2,4-trihydroxy benzene///AC1Q78MW///ACMC-1B10C///SCHEMBL33527///2-Hydroxy-1,4-hydroquinone///2-Hydroxy-p-benzohydroquinone///KSC270C4D///UNII-173O8B04RD///173401_ALDRICH///CHEMBL3092389///CTK1H0141///NSC2818///173O8B04RD///ZINC388437///NSC-2818///ANW-31724///c0264///CT-052///ZINC00388437///AKOS015889832///AS00200///TRA0047808///AC-12373///AK164434///AN-45655///CJ-03250///KB-09993///LS-32260///OR000528///P155///SC-17701///SY004215///ZB011514///AB1008679///DB-018727///TR-018878///FT-0606254///ST51051808///8-AMINO-1-NAPHTHOL-3,6-SULPHONIC ACID///C02814///K-9683///4-06-00-07338 (Beilstein Handbook Reference)///Q-200056///2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-5-HYDROXY///InChI=1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9///HQN",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6957375,1984160.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.504386901855469, 1491.3193359375), (53.25286865234375, 1608.637451171875), (53.506931304931641, 1315.4395751953125), (55.018890380859375, 2717.840087890625), (56.154823303222656, 1588.5364990234375), (63.387893676757812, 1474.4346923828125), (65.039588928222656, 19269.1953125), (66.116127014160156, 1516.7723388671875), (83.498092651367188, 1591.27392578125), (89.164695739746094, 1667.511962890625), (90.796859741210938, 1537.0494384765625), (93.03436279296875, 8174.93896484375), (93.070266723632812, 3206.42822265625), (97.515296936035156, 3103.125732421875), (98.036994934082031, 2433.2138671875), (107.08679962158203, 1954.316162109375), (109.90853881835938, 1558.1224365234375), (111.04459381103516, 3521.34716796875), (121.02892303466797, 75987.0234375), (121.03849029541016, 5517.388671875), (130.06571960449219, 2419.615478515625), (131.04946899414062, 3464.26220703125), (140.95173645019531, 2417.232666015625), (148.03903198242188, 2779.28369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NPMQEIOINVDLMV-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00763412326717,"NPMQEIOINVDLMV-UHFFFAOYSA-N",82727,"CHEBI:76245","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76245","A member of the class of furans that is 5-methyl-2-methylenefuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",{"$nulls":5},"CPD-10205",126.031694052,"4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",0,1,0,17755065,"http://pubchem.ncbi.nlm.nih.gov/compound/17755065","chebi///metacyc","4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one///4-hydroxy-5-methyl-2-methylene-3(2H)-furanone///SCHEMBL15154876///CHEBI:76245///4-hydroxy-5-methyl-2-methylene-3-furanone///C20718",null,82727,"CHEBI:76245","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76245","A member of the class of furans that is 5-methyl-2-methylenefuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",{"$nulls":5},"CPD-10205",126.031694052,"4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",0,1,0,17755065,"http://pubchem.ncbi.nlm.nih.gov/compound/17755065","chebi///metacyc","4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one///4-hydroxy-5-methyl-2-methylene-3(2H)-furanone///SCHEMBL15154876///CHEBI:76245///4-hydroxy-5-methyl-2-methylene-3-furanone///C20718",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6957375,1984160.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.504386901855469, 1491.3193359375), (53.25286865234375, 1608.637451171875), (53.506931304931641, 1315.4395751953125), (55.018890380859375, 2717.840087890625), (56.154823303222656, 1588.5364990234375), (63.387893676757812, 1474.4346923828125), (65.039588928222656, 19269.1953125), (66.116127014160156, 1516.7723388671875), (83.498092651367188, 1591.27392578125), (89.164695739746094, 1667.511962890625), (90.796859741210938, 1537.0494384765625), (93.03436279296875, 8174.93896484375), (93.070266723632812, 3206.42822265625), (97.515296936035156, 3103.125732421875), (98.036994934082031, 2433.2138671875), (107.08679962158203, 1954.316162109375), (109.90853881835938, 1558.1224365234375), (111.04459381103516, 3521.34716796875), (121.02892303466797, 75987.0234375), (121.03849029541016, 5517.388671875), (130.06571960449219, 2419.615478515625), (131.04946899414062, 3464.26220703125), (140.95173645019531, 2417.232666015625), (148.03903198242188, 2779.28369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NOEGNKMFWQHSLB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00968741808172,"NOEGNKMFWQHSLB-UHFFFAOYSA-N",82518,"CHEBI:412516","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:412516","A member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo.","C6H6O3","HMDB34355","http://www.hmdb.ca/metabolites/HMDB34355",null,"InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",null,"C11101","http://www.genome.jp/dbget-bin/www_bget?C11101",null,null,"CPD-11572",126.031694052,"5-HYDROXYMETHYLFURFURAL","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",0,1,0,237332,"http://pubchem.ncbi.nlm.nih.gov/compound/237332","chebi///metacyc///hmdb","5-HYDROXYMETHYLFURFURAL///67-47-0///5-Hydroxymethyl-2-furaldehyde///5-(Hydroxymethyl)furfural///5-(hydroxymethyl)furan-2-carbaldehyde///5-(Hydroxymethyl)-2-furaldehyde///Hydroxymethylfurfural///5-(Hydroxymethyl)-2-furfural///5-Oxymethylfurfurole///5-Hydroxymethylfuraldehyde///Hydroxymethylfurfurole///5-Hydroxymethylfuran-2-aldehyde///Hydroxymethylfurfuraldehyde///Hydroxymethylfurfuralaldehyde///2-Hydroxymethyl-5-furfural///5-Hydroxymethylfurfuraldehyde///5-(Hydroxymethyl)-2-furancarbonal///5-(Hydroxymethyl)-2-furfuraldehyde///5-Hydroxymethyl-2-formylfuran///2-Furaldehyde, 5-(hydroxymethyl)-///2-Furancarboxaldehyde, 5-(hydroxymethyl)-///5-Hydroxymethyl-2-furancarboxaldehyde///HMF///5-(Hydroxymethyl)-2-furancarboxaldehyde///5-Hydroxymethyl-2-furfural///5-(Hyddroxymethyl)furfurole///5-HMF///5-HYDROXYMETHYL-FURFURAL///CHEBI:412516///5-(Hydroxymethyl)furan-2-aldehyde///5-Hydroxymethyl-2-furancarbaldehyde///NSC 40738///5-(Hydroxymethyl)furfurole///C6H6O3///CCRIS 3160///NOEGNKMFWQHSLB-UHFFFAOYSA-N///EINECS 200-654-9///MFCD00003234///5-(Hydroxymethyl)furan-2-carboxaldehyde///BRN 0110889///ST056380///DSSTox_CID_10428///DSSTox_RID_78848///DSSTox_GSID_30428///5-hydroxymethyl furfural///5-(HYDROXYMETHYL)FURFURAL,98%///CAS-67-47-0///5-formylfurfuryl alcohol///AC1L5YKE///5-hydroxy methyl furfural",null,82518,"CHEBI:412516","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:412516","A member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo.","C6H6O3","HMDB34355","http://www.hmdb.ca/metabolites/HMDB34355",null,"InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",null,"C11101","http://www.genome.jp/dbget-bin/www_bget?C11101",null,null,"CPD-11572",126.031694052,"5-HYDROXYMETHYLFURFURAL","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",0,1,0,237332,"http://pubchem.ncbi.nlm.nih.gov/compound/237332","chebi///metacyc///hmdb","5-HYDROXYMETHYLFURFURAL///67-47-0///5-Hydroxymethyl-2-furaldehyde///5-(Hydroxymethyl)furfural///5-(hydroxymethyl)furan-2-carbaldehyde///5-(Hydroxymethyl)-2-furaldehyde///Hydroxymethylfurfural///5-(Hydroxymethyl)-2-furfural///5-Oxymethylfurfurole///5-Hydroxymethylfuraldehyde///Hydroxymethylfurfurole///5-Hydroxymethylfuran-2-aldehyde///Hydroxymethylfurfuraldehyde///Hydroxymethylfurfuralaldehyde///2-Hydroxymethyl-5-furfural///5-Hydroxymethylfurfuraldehyde///5-(Hydroxymethyl)-2-furancarbonal///5-(Hydroxymethyl)-2-furfuraldehyde///5-Hydroxymethyl-2-formylfuran///2-Furaldehyde, 5-(hydroxymethyl)-///2-Furancarboxaldehyde, 5-(hydroxymethyl)-///5-Hydroxymethyl-2-furancarboxaldehyde///HMF///5-(Hydroxymethyl)-2-furancarboxaldehyde///5-Hydroxymethyl-2-furfural///5-(Hyddroxymethyl)furfurole///5-HMF///5-HYDROXYMETHYL-FURFURAL///CHEBI:412516///5-(Hydroxymethyl)furan-2-aldehyde///5-Hydroxymethyl-2-furancarbaldehyde///NSC 40738///5-(Hydroxymethyl)furfurole///C6H6O3///CCRIS 3160///NOEGNKMFWQHSLB-UHFFFAOYSA-N///EINECS 200-654-9///MFCD00003234///5-(Hydroxymethyl)furan-2-carboxaldehyde///BRN 0110889///ST056380///DSSTox_CID_10428///DSSTox_RID_78848///DSSTox_GSID_30428///5-hydroxymethyl furfural///5-(HYDROXYMETHYL)FURFURAL,98%///CAS-67-47-0///5-formylfurfuryl alcohol///AC1L5YKE///5-hydroxy methyl furfural",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6957375,1984160.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.504386901855469, 1491.3193359375), (53.25286865234375, 1608.637451171875), (53.506931304931641, 1315.4395751953125), (55.018890380859375, 2717.840087890625), (56.154823303222656, 1588.5364990234375), (63.387893676757812, 1474.4346923828125), (65.039588928222656, 19269.1953125), (66.116127014160156, 1516.7723388671875), (83.498092651367188, 1591.27392578125), (89.164695739746094, 1667.511962890625), (90.796859741210938, 1537.0494384765625), (93.03436279296875, 8174.93896484375), (93.070266723632812, 3206.42822265625), (97.515296936035156, 3103.125732421875), (98.036994934082031, 2433.2138671875), (107.08679962158203, 1954.316162109375), (109.90853881835938, 1558.1224365234375), (111.04459381103516, 3521.34716796875), (121.02892303466797, 75987.0234375), (121.03849029541016, 5517.388671875), (130.06571960449219, 2419.615478515625), (131.04946899414062, 3464.26220703125), (140.95173645019531, 2417.232666015625), (148.03903198242188, 2779.28369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HDJLSECJEQSPKW-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.78839778975E-3,"HDJLSECJEQSPKW-UHFFFAOYSA-N",40361,{"$nulls":3},"C6H6O3","HMDB29750","http://www.hmdb.ca/metabolites/HMDB29750",null,"InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Methyl 2-furoate","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",0,1,0,11902,"http://pubchem.ncbi.nlm.nih.gov/compound/11902","hmdb","Methyl 2-furoate///Methyl furan-2-carboxylate///611-13-2///Methyl pyromucate///Methyl 2-furancarboxylate///METHYL FUROATE///2-Furancarboxylic acid, methyl ester///2-(Methoxycarbonyl)furan///Pyromucic acid methyl ester///2-FUROIC ACID, METHYL ESTER///Methyl 2-furylcarboxylate///NSC 35551///Furoic acid, methyl ester///UNII-O9A8D29YDE///2-Furoic acid methyl ester///FEMA No. 2703///CCRIS 2158///Furancarboxylic acid, methyl ester///HDJLSECJEQSPKW-UHFFFAOYSA-N///EINECS 210-254-6///furan-2-carboxylic acid methyl ester///SBB059585///BRN 0111110///AI3-23585///1334-76-5///PubChem7090///Methyl .alpha.-furoate///Furoic acid methyl ester///ACMC-1BVH2///WLN: T5OJ BVO1///AC1L1YE9///O9A8D29YDE///KSC493E6P///SCHEMBL363937///W270318_ALDRICH///furan-2-carboxylic acid methyl///129852_ALDRICH///48050_FLUKA///CTK3J3267///ZINC388192///NSC35551///2-Furancarboxylic Acid Methyl Ester///2-furan carboxylic acid methyl ester///ANW-75614///MFCD00003236///NSC-35551///STK397389///ZINC00388192///AKOS000120062///CS11606///LS-2926///MCULE-5445948487///RL04304///RP19666///TRA0032626///TRA0065124///VZ32543///AJ-20482///AK-73007///AN-21620///BC218745///BR-73007///HE000442///KB-86363///M650///ZB011347///Furan-.alpha.-carboxylic acid methyl ester///DB-003714///KB-114546///ST2413494///TR-021059///AM20100488///F0075///FT-0612467///ST50715784///M-6041///5-18-06-00103 (Beilstein Handbook Reference)///I14-1083///Q-100703///T6992931///I14-13671///I14-21911///I14-23319///UNII-WS10TS94NA component HDJLSECJEQSPKW-UHFFFAOYSA-N",null,40361,{"$nulls":3},"C6H6O3","HMDB29750","http://www.hmdb.ca/metabolites/HMDB29750",null,"InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Methyl 2-furoate","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",0,1,0,11902,"http://pubchem.ncbi.nlm.nih.gov/compound/11902","hmdb","Methyl 2-furoate///Methyl furan-2-carboxylate///611-13-2///Methyl pyromucate///Methyl 2-furancarboxylate///METHYL FUROATE///2-Furancarboxylic acid, methyl ester///2-(Methoxycarbonyl)furan///Pyromucic acid methyl ester///2-FUROIC ACID, METHYL ESTER///Methyl 2-furylcarboxylate///NSC 35551///Furoic acid, methyl ester///UNII-O9A8D29YDE///2-Furoic acid methyl ester///FEMA No. 2703///CCRIS 2158///Furancarboxylic acid, methyl ester///HDJLSECJEQSPKW-UHFFFAOYSA-N///EINECS 210-254-6///furan-2-carboxylic acid methyl ester///SBB059585///BRN 0111110///AI3-23585///1334-76-5///PubChem7090///Methyl .alpha.-furoate///Furoic acid methyl ester///ACMC-1BVH2///WLN: T5OJ BVO1///AC1L1YE9///O9A8D29YDE///KSC493E6P///SCHEMBL363937///W270318_ALDRICH///furan-2-carboxylic acid methyl///129852_ALDRICH///48050_FLUKA///CTK3J3267///ZINC388192///NSC35551///2-Furancarboxylic Acid Methyl Ester///2-furan carboxylic acid methyl ester///ANW-75614///MFCD00003236///NSC-35551///STK397389///ZINC00388192///AKOS000120062///CS11606///LS-2926///MCULE-5445948487///RL04304///RP19666///TRA0032626///TRA0065124///VZ32543///AJ-20482///AK-73007///AN-21620///BC218745///BR-73007///HE000442///KB-86363///M650///ZB011347///Furan-.alpha.-carboxylic acid methyl ester///DB-003714///KB-114546///ST2413494///TR-021059///AM20100488///F0075///FT-0612467///ST50715784///M-6041///5-18-06-00103 (Beilstein Handbook Reference)///I14-1083///Q-100703///T6992931///I14-13671///I14-21911///I14-23319///UNII-WS10TS94NA component HDJLSECJEQSPKW-UHFFFAOYSA-N",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6957375,1984160.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.504386901855469, 1491.3193359375), (53.25286865234375, 1608.637451171875), (53.506931304931641, 1315.4395751953125), (55.018890380859375, 2717.840087890625), (56.154823303222656, 1588.5364990234375), (63.387893676757812, 1474.4346923828125), (65.039588928222656, 19269.1953125), (66.116127014160156, 1516.7723388671875), (83.498092651367188, 1591.27392578125), (89.164695739746094, 1667.511962890625), (90.796859741210938, 1537.0494384765625), (93.03436279296875, 8174.93896484375), (93.070266723632812, 3206.42822265625), (97.515296936035156, 3103.125732421875), (98.036994934082031, 2433.2138671875), (107.08679962158203, 1954.316162109375), (109.90853881835938, 1558.1224365234375), (111.04459381103516, 3521.34716796875), (121.02892303466797, 75987.0234375), (121.03849029541016, 5517.388671875), (130.06571960449219, 2419.615478515625), (131.04946899414062, 3464.26220703125), (140.95173645019531, 2417.232666015625), (148.03903198242188, 2779.28369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IZYQYTLECIJWMX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0124160240442,"IZYQYTLECIJWMX-UHFFFAOYSA-N",52808,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",{"$nulls":5},"CPD-9735",126.031694052,"2-oxohexa-4,5-cyclopropyl-5-enoate","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",0,1,0,25200910,"http://pubchem.ncbi.nlm.nih.gov/compound/25200910","metacyc","2-oxohexa-4,5-cyclopropyl-5-enoate///2-keto-4,5-cyclopropylhex-5-enoate///2-(2-methylidenecyclopropyl)-2-oxoacetate",null,52808,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",{"$nulls":5},"CPD-9735",126.031694052,"2-oxohexa-4,5-cyclopropyl-5-enoate","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",0,1,0,25200910,"http://pubchem.ncbi.nlm.nih.gov/compound/25200910","metacyc","2-oxohexa-4,5-cyclopropyl-5-enoate///2-keto-4,5-cyclopropylhex-5-enoate///2-(2-methylidenecyclopropyl)-2-oxoacetate",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6957375,1984160.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.504386901855469, 1491.3193359375), (53.25286865234375, 1608.637451171875), (53.506931304931641, 1315.4395751953125), (55.018890380859375, 2717.840087890625), (56.154823303222656, 1588.5364990234375), (63.387893676757812, 1474.4346923828125), (65.039588928222656, 19269.1953125), (66.116127014160156, 1516.7723388671875), (83.498092651367188, 1591.27392578125), (89.164695739746094, 1667.511962890625), (90.796859741210938, 1537.0494384765625), (93.03436279296875, 8174.93896484375), (93.070266723632812, 3206.42822265625), (97.515296936035156, 3103.125732421875), (98.036994934082031, 2433.2138671875), (107.08679962158203, 1954.316162109375), (109.90853881835938, 1558.1224365234375), (111.04459381103516, 3521.34716796875), (121.02892303466797, 75987.0234375), (121.03849029541016, 5517.388671875), (130.06571960449219, 2419.615478515625), (131.04946899414062, 3464.26220703125), (140.95173645019531, 2417.232666015625), (148.03903198242188, 2779.28369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QCDYQQDYXPDABM-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0145204098539,"QCDYQQDYXPDABM-UHFFFAOYSA-N",98786,"CHEBI:16204","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16204","A benzenetriol with hydroxy groups at position 1, 3 and 5.","C6H6O3","HMDB13675","http://www.hmdb.ca/metabolites/HMDB13675",null,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",null,"c02183","http://www.genome.jp/dbget-bin/www_bget?c02183",null,null,"CPD-16",126.031694052,"phloroglucinol","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",0,1,0,359,"http://pubchem.ncbi.nlm.nih.gov/compound/359","chebi///wikidata///metacyc///hmdb","phloroglucinol///1,3,5-trihydroxybenzene///Benzene-1,3,5-triol///108-73-6///1,3,5-benzenetriol///Phloroglucine///Phloroglucin///Spasfon-Lyoc///Benzene-s-triol///s-Trihydroxybenzene///5-Hydroxyresorcinol///Benzene, trihydroxy///sym-Trihydroxybenzene///3,5-Dihydroxyphenol///5-Oxyresorcinol///Dilospan S///Floroglucin///Floroglucinol///1,3,5-THB///5-Oxyresorcinolphloroglucin///1,3,5-Trihydroxycyclohexatriene///5-Benzenetriol///1,3,5-Triol///Benzene, 1,3,5-trihydroxy-///Floroglucin [Czech]///Phloroglucinol (JAN)///Floroglucinol [Czech]///Phloroglucinol anhydrous///UNII-DHD7FFG6YS///NSC 1572///Phloroglucinol, anhydrous///CCRIS 4147///CHEMBL473159///CHEBI:16204///QCDYQQDYXPDABM-UHFFFAOYSA-N///EINECS 203-611-2///BRN 1341907///AI3-08848///626-71-1///NCGC00166270-01///1,5-Benzenetriol///Dilospan S (TN)///PubChem2603///Phloroglucinol [BAN]///1,3,5-benzenetrioe///1,5-Trihydroxybenzene///1,5-Triol///DHD7FFG6YS///AC1Q1GOU///1,2,5-trihydroxybenzene",null,98786,"CHEBI:16204","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16204","A benzenetriol with hydroxy groups at position 1, 3 and 5.","C6H6O3","HMDB13675","http://www.hmdb.ca/metabolites/HMDB13675",null,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",null,"c02183","http://www.genome.jp/dbget-bin/www_bget?c02183",null,null,"CPD-16",126.031694052,"phloroglucinol","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",0,1,0,359,"http://pubchem.ncbi.nlm.nih.gov/compound/359","chebi///wikidata///metacyc///hmdb","phloroglucinol///1,3,5-trihydroxybenzene///Benzene-1,3,5-triol///108-73-6///1,3,5-benzenetriol///Phloroglucine///Phloroglucin///Spasfon-Lyoc///Benzene-s-triol///s-Trihydroxybenzene///5-Hydroxyresorcinol///Benzene, trihydroxy///sym-Trihydroxybenzene///3,5-Dihydroxyphenol///5-Oxyresorcinol///Dilospan S///Floroglucin///Floroglucinol///1,3,5-THB///5-Oxyresorcinolphloroglucin///1,3,5-Trihydroxycyclohexatriene///5-Benzenetriol///1,3,5-Triol///Benzene, 1,3,5-trihydroxy-///Floroglucin [Czech]///Phloroglucinol (JAN)///Floroglucinol [Czech]///Phloroglucinol anhydrous///UNII-DHD7FFG6YS///NSC 1572///Phloroglucinol, anhydrous///CCRIS 4147///CHEMBL473159///CHEBI:16204///QCDYQQDYXPDABM-UHFFFAOYSA-N///EINECS 203-611-2///BRN 1341907///AI3-08848///626-71-1///NCGC00166270-01///1,5-Benzenetriol///Dilospan S (TN)///PubChem2603///Phloroglucinol [BAN]///1,3,5-benzenetrioe///1,5-Trihydroxybenzene///1,5-Triol///DHD7FFG6YS///AC1Q1GOU///1,2,5-trihydroxybenzene",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6957375,1984160.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.504386901855469, 1491.3193359375), (53.25286865234375, 1608.637451171875), (53.506931304931641, 1315.4395751953125), (55.018890380859375, 2717.840087890625), (56.154823303222656, 1588.5364990234375), (63.387893676757812, 1474.4346923828125), (65.039588928222656, 19269.1953125), (66.116127014160156, 1516.7723388671875), (83.498092651367188, 1591.27392578125), (89.164695739746094, 1667.511962890625), (90.796859741210938, 1537.0494384765625), (93.03436279296875, 8174.93896484375), (93.070266723632812, 3206.42822265625), (97.515296936035156, 3103.125732421875), (98.036994934082031, 2433.2138671875), (107.08679962158203, 1954.316162109375), (109.90853881835938, 1558.1224365234375), (111.04459381103516, 3521.34716796875), (121.02892303466797, 75987.0234375), (121.03849029541016, 5517.388671875), (130.06571960449219, 2419.615478515625), (131.04946899414062, 3464.26220703125), (140.95173645019531, 2417.232666015625), (148.03903198242188, 2779.28369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OVOCLWJUABOAPL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00722367399241,"OVOCLWJUABOAPL-UHFFFAOYSA-N",90585,"CHEBI:89918","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89918",null,"C6H6O3","HMDB59735","http://www.hmdb.ca/metabolites/HMDB59735",null,"InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"5-methyl-2-furoic acid","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",0,1,0,74710,"http://pubchem.ncbi.nlm.nih.gov/compound/74710","chebi///hmdb","5-methyl-2-furoic acid///5-methylfuran-2-carboxylic acid///1917-15-3///5-Methyl-furan-2-carboxylic acid///5-Methyl-2-furancarboxylic acid///5-Methylfuran-2-carboxylicacid///2-Furancarboxylic acid, 5-methyl-///MFCD00092359///ST082328///DSSTox_CID_1627///DSSTox_RID_76243///DSSTox_GSID_21627///CAS-1917-15-3///5-Methylpyromucic acid///Enamine_005593///AC1L2MHP///AC1Q2QTC///AC1Q2MO1///SCHEMBL143244///UNII-3J3M51P3V4///CHEMBL3183624///CHEBI:89918///CTK4E0771///ZINC62699///5-methyl-2-furanecarboxylic acid///2-Furancarboxylic acid,5-methyl-///5-Methyl furan-2-carboxylic acid///OVOCLWJUABOAPL-UHFFFAOYSA-N///3J3M51P3V4///HMS1409O05///ACN-S001660///ACT08259///NSC35552///Tox21_202200///Tox21_302827///ANW-49980///AR-1G8869///CM-992///GEO-01824///NSC-35552///RW3784///SBB005609///STK397467///AKOS000295878///CS19440///MCULE-6590848957///QC-3303///RS-0369///TRA0067380///VZ30481",null,90585,"CHEBI:89918","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89918",null,"C6H6O3","HMDB59735","http://www.hmdb.ca/metabolites/HMDB59735",null,"InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"5-methyl-2-furoic acid","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",0,1,0,74710,"http://pubchem.ncbi.nlm.nih.gov/compound/74710","chebi///hmdb","5-methyl-2-furoic acid///5-methylfuran-2-carboxylic acid///1917-15-3///5-Methyl-furan-2-carboxylic acid///5-Methyl-2-furancarboxylic acid///5-Methylfuran-2-carboxylicacid///2-Furancarboxylic acid, 5-methyl-///MFCD00092359///ST082328///DSSTox_CID_1627///DSSTox_RID_76243///DSSTox_GSID_21627///CAS-1917-15-3///5-Methylpyromucic acid///Enamine_005593///AC1L2MHP///AC1Q2QTC///AC1Q2MO1///SCHEMBL143244///UNII-3J3M51P3V4///CHEMBL3183624///CHEBI:89918///CTK4E0771///ZINC62699///5-methyl-2-furanecarboxylic acid///2-Furancarboxylic acid,5-methyl-///5-Methyl furan-2-carboxylic acid///OVOCLWJUABOAPL-UHFFFAOYSA-N///3J3M51P3V4///HMS1409O05///ACN-S001660///ACT08259///NSC35552///Tox21_202200///Tox21_302827///ANW-49980///AR-1G8869///CM-992///GEO-01824///NSC-35552///RW3784///SBB005609///STK397467///AKOS000295878///CS19440///MCULE-6590848957///QC-3303///RS-0369///TRA0067380///VZ30481",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6957375,1984160.625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.504386901855469, 1491.3193359375), (53.25286865234375, 1608.637451171875), (53.506931304931641, 1315.4395751953125), (55.018890380859375, 2717.840087890625), (56.154823303222656, 1588.5364990234375), (63.387893676757812, 1474.4346923828125), (65.039588928222656, 19269.1953125), (66.116127014160156, 1516.7723388671875), (83.498092651367188, 1591.27392578125), (89.164695739746094, 1667.511962890625), (90.796859741210938, 1537.0494384765625), (93.03436279296875, 8174.93896484375), (93.070266723632812, 3206.42822265625), (97.515296936035156, 3103.125732421875), (98.036994934082031, 2433.2138671875), (107.08679962158203, 1954.316162109375), (109.90853881835938, 1558.1224365234375), (111.04459381103516, 3521.34716796875), (121.02892303466797, 75987.0234375), (121.03849029541016, 5517.388671875), (130.06571960449219, 2419.615478515625), (131.04946899414062, 3464.26220703125), (140.95173645019531, 2417.232666015625), (148.03903198242188, 2779.28369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LCOGJKFAVXDKBI-PHDIDXHHSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00313739267358,"LCOGJKFAVXDKBI-PHDIDXHHSA-N",66446,"CHEBI:32577","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32577",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",{"$nulls":6},126.031694052,"isolevoglucosenone","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2","LCOGJKFAVXDKBI-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",0,1,0,5460915,"http://pubchem.ncbi.nlm.nih.gov/compound/5460915","chebi","isolevoglucosenone///(1R,5R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one///1,6-anhydro-2,3-dideoxy-beta-D-glycero-hex-2-enopyranos-4-ulose///AC1NUTWE///SCHEMBL489017///CHEBI:32577///ZINC22061529///HE259691///6,8-Dioxabicyclo3.2.1oct-3-en-2-one, -///6,8-DIOXABICYCLO[3.2.1]OCT-3-EN-2-ONE,(1R,5R)-///33647-85-7",null,66446,"CHEBI:32577","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32577",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",{"$nulls":6},126.031694052,"isolevoglucosenone","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2","LCOGJKFAVXDKBI-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",0,1,0,5460915,"http://pubchem.ncbi.nlm.nih.gov/compound/5460915","chebi","isolevoglucosenone///(1R,5R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one///1,6-anhydro-2,3-dideoxy-beta-D-glycero-hex-2-enopyranos-4-ulose///AC1NUTWE///SCHEMBL489017///CHEBI:32577///ZINC22061529///HE259691///6,8-Dioxabicyclo3.2.1oct-3-en-2-one, -///6,8-DIOXABICYCLO[3.2.1]OCT-3-EN-2-ONE,(1R,5R)-///33647-85-7",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
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U190///UNII-UVL263I5BJ///1,3-dihydro-2-benzofuran-1,3-dione///Anidride ftalica [Italian]///Ftalowy bezwodnik [Polish]///Phthalic anhydride (molten)///Anhydride phtalique [French]///Isobenzofuran, 1,3-dihydro-1,3-dioxo-///Phthalsaeureanhydrid [German]///CCRIS 519///1,3-Isobenzofurandione,oxidized///HSDB 4012///Anhydrid kyseliny ftalove [Czech]///LGRFSURHDFAFJT-UHFFFAOYSA-N///EINECS 201-607-5///UN2214",null,67476,"CHEBI:36605","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36605","The cyclic dicarboxylic anhydride that is the anhydride of phthalic acid.","C8H4O3",{"$nulls":3},"InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",{"$nulls":6},148.016043988,"PHTHALIC ANHYDRIDE","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",0,1,0,6811,"http://pubchem.ncbi.nlm.nih.gov/compound/6811","chebi///wikidata","PHTHALIC ANHYDRIDE///Isobenzofuran-1,3-dione///1,3-Isobenzofurandione///85-44-9///1,3-Dioxophthalan///1,3-Phthalandione///2-Benzofuran-1,3-dione///Phthalsaeureanhydrid///Phthalic acid anhydride///o-Phthalic acid anhydride///Phthalandione///Retarder esen///Retarder AK///Retarder PD///Vulkalent B/C///ESEN///1,2-Benzenedicarboxylic acid anhydride///Anidride ftalica///Ftaalzuuranhydride///Ftalowy bezwodnik///Anhydride phtalique///1,2-Benzenedicarboxylic anhydride///Ftalanhydrid///phtalic anhydride///Vulkalent B///NCI-C03601///Wiltrol P///RCRA waste number U190///TGL 6525///Ftalanhydrid [Czech]///CHEBI:36605///Anhydrid kyseliny ftalove///NSC 10431///Ftaalzuuranhydride [Dutch]///RCRA waste no. U190///UNII-UVL263I5BJ///1,3-dihydro-2-benzofuran-1,3-dione///Anidride ftalica [Italian]///Ftalowy bezwodnik [Polish]///Phthalic anhydride (molten)///Anhydride phtalique [French]///Isobenzofuran, 1,3-dihydro-1,3-dioxo-///Phthalsaeureanhydrid [German]///CCRIS 519///1,3-Isobenzofurandione,oxidized///HSDB 4012///Anhydrid kyseliny ftalove [Czech]///LGRFSURHDFAFJT-UHFFFAOYSA-N///EINECS 201-607-5///UN2214",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.708722,2506803.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.708263397216797, 1336.5623779296875), (51.891101837158203, 1355.9000244140625), (65.039413452148438, 22372.927734375), (67.392524719238281, 1559.81640625), (71.833824157714844, 1792.449462890625), (72.642845153808594, 1511.68212890625), (83.049705505371094, 2862.92578125), (86.006736755371094, 3170.291748046875), (90.586997985839844, 1534.1212158203125), (93.033988952636719, 10813.2314453125), (93.07025146484375, 2354.945068359375), (97.514846801757812, 3392.48876953125), (103.05397796630859, 1730.3095703125), (105.06987762451172, 1938.5911865234375), (113.75131988525391, 1791.798583984375), (118.22714233398438, 1462.2340087890625), (121.02886199951172, 74436.625), (121.03885650634766, 6399.7666015625), (121.06491851806641, 3788.671630859375), (131.04953002929688, 3466.442138671875), (131.30459594726562, 1747.755859375), (131.95170593261719, 1643.89892578125), (140.95201110839844, 2169.365478515625), (148.03929138183594, 2432.751708984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_FUHQFAMVYDIUKL-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000310985880148,"FUHQFAMVYDIUKL-UHFFFAOYSA-N",31746,{"$nulls":3},"C2H4N4O4",{"$nulls":3},"InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N",{"$nulls":6},148.023254608,"1,1-Diamino-2,2-dinitroethylene","InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N","InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N",0,1,0,536770,"http://pubchem.ncbi.nlm.nih.gov/compound/536770","wikidata","1,1-Diamino-2,2-dinitroethylene///FOX-7///dade///2,2-dinitroethene-1,1-diamine///FOX7///UNII-3B2KYV7C3F///145250-81-3///FUHQFAMVYDIUKL-UHFFFAOYSA-N///ST038194///ZERO/001524///DADNE///AC1LBJB7///dinitroethene-1,1-diamine///3B2KYV7C3F///Ex050///SCHEMBL719016///AC1Q28F7///1,1-diamino-2,2-dinitroethene///2,2-Dinitro-1,1-ethenediamine///AR-1I3445///SBB012622///STK765190///ZINC19324383///2,2-Dinitro-1,1-ethylenediamine #///Ethene-1,1-diamine, 2,2-dinitro-///AKOS005616385///MCULE-7753479372///OR039784///OR221860///TL8001000///3B1-001371",null,31746,{"$nulls":3},"C2H4N4O4",{"$nulls":3},"InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N",{"$nulls":6},148.023254608,"1,1-Diamino-2,2-dinitroethylene","InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N","InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N",0,1,0,536770,"http://pubchem.ncbi.nlm.nih.gov/compound/536770","wikidata","1,1-Diamino-2,2-dinitroethylene///FOX-7///dade///2,2-dinitroethene-1,1-diamine///FOX7///UNII-3B2KYV7C3F///145250-81-3///FUHQFAMVYDIUKL-UHFFFAOYSA-N///ST038194///ZERO/001524///DADNE///AC1LBJB7///dinitroethene-1,1-diamine///3B2KYV7C3F///Ex050///SCHEMBL719016///AC1Q28F7///1,1-diamino-2,2-dinitroethene///2,2-Dinitro-1,1-ethenediamine///AR-1I3445///SBB012622///STK765190///ZINC19324383///2,2-Dinitro-1,1-ethylenediamine #///Ethene-1,1-diamine, 2,2-dinitro-///AKOS005616385///MCULE-7753479372///OR039784///OR221860///TL8001000///3B1-001371",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.708722,2506803.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.708263397216797, 1336.5623779296875), (51.891101837158203, 1355.9000244140625), (65.039413452148438, 22372.927734375), (67.392524719238281, 1559.81640625), (71.833824157714844, 1792.449462890625), (72.642845153808594, 1511.68212890625), (83.049705505371094, 2862.92578125), (86.006736755371094, 3170.291748046875), (90.586997985839844, 1534.1212158203125), (93.033988952636719, 10813.2314453125), (93.07025146484375, 2354.945068359375), (97.514846801757812, 3392.48876953125), (103.05397796630859, 1730.3095703125), (105.06987762451172, 1938.5911865234375), (113.75131988525391, 1791.798583984375), (118.22714233398438, 1462.2340087890625), (121.02886199951172, 74436.625), (121.03885650634766, 6399.7666015625), (121.06491851806641, 3788.671630859375), (131.04953002929688, 3466.442138671875), (131.30459594726562, 1747.755859375), (131.95170593261719, 1643.89892578125), (140.95201110839844, 2169.365478515625), (148.03929138183594, 2432.751708984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KBPBOWBQRUXMFV-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000577200030724,"KBPBOWBQRUXMFV-UHFFFAOYSA-N",59822,{"$nulls":3},"C5H6N2S","HMDB33152","http://www.hmdb.ca/metabolites/HMDB33152",null,"InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",{"$nulls":6},126.025169192,"2-(Methylthio)pyrazine","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",0,1,0,519907,"http://pubchem.ncbi.nlm.nih.gov/compound/519907","hmdb","2-(Methylthio)pyrazine///2-Methylthiopyrazine///21948-70-9///Pyrazine, (methylthio)-///Methyl pyrazinyl sulfide///2-(Methylsulfanyl)pyrazine///(Methylthio)pyrazine///2-methylsulfanylpyrazine///Pyrazinyl methyl sulfide///2-Methylsulfanyl-pyrazine///Pyrazine, 2-(methylthio)-///UNII-R1C97E3A4F///KBPBOWBQRUXMFV-UHFFFAOYSA-N///ST51016189///ZINC00156980///2-methylthio pyrazine///PubChem8604///pyrazinylmethyl sulfide///AC1LATAZ///ACMC-1CBWJ///2-(methylmercapto)pyrazine///DSSTox_CID_27491///DSSTox_RID_82379///DSSTox_GSID_47491///KSC497E2P///CHEMBL94743///W323101_ALDRICH///R1C97E3A4F///SCHEMBL1617422///Jsp004457///CTK3J7227///ZINC156980///ACT01756///Tox21_302534///ANW-24636///CM0172///AKOS006221647///AM84779///MCULE-8176474573///TRA-0183728///NCGC00256645-01///AJ-13930///AK-41535///AN-17895///BR-41535///CJ-01567///HE000458///KB-66992///L313///ZB006497///CAS-21948-70-9///DB-045731///ST2404506///TR-010293///FT-0608839///M1821///S-1938///A815774///I09-0076///Q-100274",null,59822,{"$nulls":3},"C5H6N2S","HMDB33152","http://www.hmdb.ca/metabolites/HMDB33152",null,"InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",{"$nulls":6},126.025169192,"2-(Methylthio)pyrazine","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",0,1,0,519907,"http://pubchem.ncbi.nlm.nih.gov/compound/519907","hmdb","2-(Methylthio)pyrazine///2-Methylthiopyrazine///21948-70-9///Pyrazine, (methylthio)-///Methyl pyrazinyl sulfide///2-(Methylsulfanyl)pyrazine///(Methylthio)pyrazine///2-methylsulfanylpyrazine///Pyrazinyl methyl sulfide///2-Methylsulfanyl-pyrazine///Pyrazine, 2-(methylthio)-///UNII-R1C97E3A4F///KBPBOWBQRUXMFV-UHFFFAOYSA-N///ST51016189///ZINC00156980///2-methylthio pyrazine///PubChem8604///pyrazinylmethyl sulfide///AC1LATAZ///ACMC-1CBWJ///2-(methylmercapto)pyrazine///DSSTox_CID_27491///DSSTox_RID_82379///DSSTox_GSID_47491///KSC497E2P///CHEMBL94743///W323101_ALDRICH///R1C97E3A4F///SCHEMBL1617422///Jsp004457///CTK3J7227///ZINC156980///ACT01756///Tox21_302534///ANW-24636///CM0172///AKOS006221647///AM84779///MCULE-8176474573///TRA-0183728///NCGC00256645-01///AJ-13930///AK-41535///AN-17895///BR-41535///CJ-01567///HE000458///KB-66992///L313///ZB006497///CAS-21948-70-9///DB-045731///ST2404506///TR-010293///FT-0608839///M1821///S-1938///A815774///I09-0076///Q-100274",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.708722,2506803.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.708263397216797, 1336.5623779296875), (51.891101837158203, 1355.9000244140625), (65.039413452148438, 22372.927734375), (67.392524719238281, 1559.81640625), (71.833824157714844, 1792.449462890625), (72.642845153808594, 1511.68212890625), (83.049705505371094, 2862.92578125), (86.006736755371094, 3170.291748046875), (90.586997985839844, 1534.1212158203125), (93.033988952636719, 10813.2314453125), (93.07025146484375, 2354.945068359375), (97.514846801757812, 3392.48876953125), (103.05397796630859, 1730.3095703125), (105.06987762451172, 1938.5911865234375), (113.75131988525391, 1791.798583984375), (118.22714233398438, 1462.2340087890625), (121.02886199951172, 74436.625), (121.03885650634766, 6399.7666015625), (121.06491851806641, 3788.671630859375), (131.04953002929688, 3466.442138671875), (131.30459594726562, 1747.755859375), (131.95170593261719, 1643.89892578125), (140.95201110839844, 2169.365478515625), (148.03929138183594, 2432.751708984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VQFGDOHENLRPFB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000524727104224,"VQFGDOHENLRPFB-UHFFFAOYSA-N",129889,{"$nulls":3},"C5H6N2S","HMDB36186","http://www.hmdb.ca/metabolites/HMDB36186",null,"InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N",{"$nulls":6},126.025169192,"2-Mercaptomethylpyrazine","InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N","InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N",0,1,0,62145,"http://pubchem.ncbi.nlm.nih.gov/compound/62145","hmdb","2-Mercaptomethylpyrazine///59021-02-2///pyrazin-2-ylmethanethiol///Pyrazinemethanethiol///2-Pyrazinemethanethiol///Pyrazinylmethyl mercaptan///UNII-CUV3XV379F///BRN 0878425///Pyrazine, 2-mercaptomethyl-///FEMA No. 3299///2-(mercaptomethyl)pyrazine///2-pyrazinylmethanethiol///AC1L1WKM///CUV3XV379F///MERCAPTOMETHYL PYRAZINE///SCHEMBL1325918///CTK1G9452///ZINC8100931///QC-277///ZINC08100931///AKOS006271823///AK341939///AN-39667///HE029129///HE287891///HE357013///R549///KB-173424///LS-127616///TC-020280///FT-0655797///A832113///I14-1049",null,129889,{"$nulls":3},"C5H6N2S","HMDB36186","http://www.hmdb.ca/metabolites/HMDB36186",null,"InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N",{"$nulls":6},126.025169192,"2-Mercaptomethylpyrazine","InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N","InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N",0,1,0,62145,"http://pubchem.ncbi.nlm.nih.gov/compound/62145","hmdb","2-Mercaptomethylpyrazine///59021-02-2///pyrazin-2-ylmethanethiol///Pyrazinemethanethiol///2-Pyrazinemethanethiol///Pyrazinylmethyl mercaptan///UNII-CUV3XV379F///BRN 0878425///Pyrazine, 2-mercaptomethyl-///FEMA No. 3299///2-(mercaptomethyl)pyrazine///2-pyrazinylmethanethiol///AC1L1WKM///CUV3XV379F///MERCAPTOMETHYL PYRAZINE///SCHEMBL1325918///CTK1G9452///ZINC8100931///QC-277///ZINC08100931///AKOS006271823///AK341939///AN-39667///HE029129///HE287891///HE357013///R549///KB-173424///LS-127616///TC-020280///FT-0655797///A832113///I14-1049",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.708722,2506803.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.708263397216797, 1336.5623779296875), (51.891101837158203, 1355.9000244140625), (65.039413452148438, 22372.927734375), (67.392524719238281, 1559.81640625), (71.833824157714844, 1792.449462890625), (72.642845153808594, 1511.68212890625), (83.049705505371094, 2862.92578125), (86.006736755371094, 3170.291748046875), (90.586997985839844, 1534.1212158203125), (93.033988952636719, 10813.2314453125), (93.07025146484375, 2354.945068359375), (97.514846801757812, 3392.48876953125), (103.05397796630859, 1730.3095703125), (105.06987762451172, 1938.5911865234375), (113.75131988525391, 1791.798583984375), (118.22714233398438, 1462.2340087890625), (121.02886199951172, 74436.625), (121.03885650634766, 6399.7666015625), (121.06491851806641, 3788.671630859375), (131.04953002929688, 3466.442138671875), (131.30459594726562, 1747.755859375), (131.95170593261719, 1643.89892578125), (140.95201110839844, 2169.365478515625), (148.03929138183594, 2432.751708984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RFTMILUWMDIPHH-NSCUHMNNSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000961694546091,"RFTMILUWMDIPHH-NSCUHMNNSA-N",106315,{"$nulls":3},"C6H6O3","HMDB32651","http://www.hmdb.ca/metabolites/HMDB32651",null,"InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",{"$nulls":6},126.031694052,"3-Hexenal,2,5-dioxo-","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3","RFTMILUWMDIPHH-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",0,1,0,13433797,"http://pubchem.ncbi.nlm.nih.gov/compound/13433797","hmdb","3-Hexenal,2,5-dioxo-///2,5-Dioxo-3-hexenal///ZINC15121707///AKOS022633191",null,106315,{"$nulls":3},"C6H6O3","HMDB32651","http://www.hmdb.ca/metabolites/HMDB32651",null,"InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",{"$nulls":6},126.031694052,"3-Hexenal,2,5-dioxo-","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3","RFTMILUWMDIPHH-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",0,1,0,13433797,"http://pubchem.ncbi.nlm.nih.gov/compound/13433797","hmdb","3-Hexenal,2,5-dioxo-///2,5-Dioxo-3-hexenal///ZINC15121707///AKOS022633191",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.708722,2506803.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.708263397216797, 1336.5623779296875), (51.891101837158203, 1355.9000244140625), (65.039413452148438, 22372.927734375), (67.392524719238281, 1559.81640625), (71.833824157714844, 1792.449462890625), (72.642845153808594, 1511.68212890625), (83.049705505371094, 2862.92578125), (86.006736755371094, 3170.291748046875), (90.586997985839844, 1534.1212158203125), (93.033988952636719, 10813.2314453125), (93.07025146484375, 2354.945068359375), (97.514846801757812, 3392.48876953125), (103.05397796630859, 1730.3095703125), (105.06987762451172, 1938.5911865234375), (113.75131988525391, 1791.798583984375), (118.22714233398438, 1462.2340087890625), (121.02886199951172, 74436.625), (121.03885650634766, 6399.7666015625), (121.06491851806641, 3788.671630859375), (131.04953002929688, 3466.442138671875), (131.30459594726562, 1747.755859375), (131.95170593261719, 1643.89892578125), (140.95201110839844, 2169.365478515625), (148.03929138183594, 2432.751708984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RQZSMDBBVOOYQY-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00113138157884,"RQZSMDBBVOOYQY-UHFFFAOYSA-N",165361,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-2-4-3-5(7)9-6(4)8/h2-3,5,7H,1H2","RQZSMDBBVOOYQY-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c1-2-4-3-5(7)9-6(4)8/h2-3,5,7H,1H2","RQZSMDBBVOOYQY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-2-4-3-5(7)9-6(4)8/h2-3,5,7H,1H2","RQZSMDBBVOOYQY-UHFFFAOYSA-N",0,0,0,{"$nulls":5},165361,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-2-4-3-5(7)9-6(4)8/h2-3,5,7H,1H2","RQZSMDBBVOOYQY-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c1-2-4-3-5(7)9-6(4)8/h2-3,5,7H,1H2","RQZSMDBBVOOYQY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-2-4-3-5(7)9-6(4)8/h2-3,5,7H,1H2","RQZSMDBBVOOYQY-UHFFFAOYSA-N",0,0,0,{"$nulls":5},349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.708722,2506803.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.708263397216797, 1336.5623779296875), (51.891101837158203, 1355.9000244140625), (65.039413452148438, 22372.927734375), (67.392524719238281, 1559.81640625), (71.833824157714844, 1792.449462890625), (72.642845153808594, 1511.68212890625), (83.049705505371094, 2862.92578125), (86.006736755371094, 3170.291748046875), (90.586997985839844, 1534.1212158203125), (93.033988952636719, 10813.2314453125), (93.07025146484375, 2354.945068359375), (97.514846801757812, 3392.48876953125), (103.05397796630859, 1730.3095703125), (105.06987762451172, 1938.5911865234375), (113.75131988525391, 1791.798583984375), (118.22714233398438, 1462.2340087890625), (121.02886199951172, 74436.625), (121.03885650634766, 6399.7666015625), (121.06491851806641, 3788.671630859375), (131.04953002929688, 3466.442138671875), (131.30459594726562, 1747.755859375), (131.95170593261719, 1643.89892578125), (140.95201110839844, 2169.365478515625), (148.03929138183594, 2432.751708984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZNUNRMPPGAAKKR-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000882875936564,"ZNUNRMPPGAAKKR-UHFFFAOYSA-N",155447,{"$nulls":3},"C6H6O3","HMDB31256","http://www.hmdb.ca/metabolites/HMDB31256",null,"InChI=1S/C6H6O3/c7-3-5-4-9-2-1-6(5)8/h1-3,8H,4H2","ZNUNRMPPGAAKKR-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"4-Hydroxy-2H-pyran-3-carboxaldehyde","InChI=1S/C6H6O3/c7-3-5-4-9-2-1-6(5)8/h1-3,8H,4H2","ZNUNRMPPGAAKKR-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-3-5-4-9-2-1-6(5)8/h1-3,8H,4H2","ZNUNRMPPGAAKKR-UHFFFAOYSA-N",0,1,0,null,null,"hmdb","3-Formyl-4-hydroxy-2H-pyran",null,155447,{"$nulls":3},"C6H6O3","HMDB31256","http://www.hmdb.ca/metabolites/HMDB31256",null,"InChI=1S/C6H6O3/c7-3-5-4-9-2-1-6(5)8/h1-3,8H,4H2","ZNUNRMPPGAAKKR-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"4-Hydroxy-2H-pyran-3-carboxaldehyde","InChI=1S/C6H6O3/c7-3-5-4-9-2-1-6(5)8/h1-3,8H,4H2","ZNUNRMPPGAAKKR-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-3-5-4-9-2-1-6(5)8/h1-3,8H,4H2","ZNUNRMPPGAAKKR-UHFFFAOYSA-N",0,1,0,null,null,"hmdb","3-Formyl-4-hydroxy-2H-pyran",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
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","C6H6O3","HMDB30776","http://www.hmdb.ca/metabolites/HMDB30776",null,"InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N",null,"C11918","http://www.genome.jp/dbget-bin/www_bget?C11918",null,null,"CPD-15508",126.031694052,"MALTOL","InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N",0,1,0,8369,"http://pubchem.ncbi.nlm.nih.gov/compound/8369","chebi///wikidata///metacyc///hmdb","MALTOL///3-Hydroxy-2-methyl-4-pyrone///118-71-8///3-Hydroxy-2-methyl-4H-pyran-4-one///Larixinic acid///Palatone///Talmon///Vetol///Larixic acid///Corps praline///2-Methyl pyromeconic acid///4H-Pyran-4-one, 3-hydroxy-2-methyl-///3-Hydroxy-2-methyl-pyran-4-one///2-Methyl-3-hydroxy-4-pyrone///Maltol (natural)///2-Methyl-3-hydroxypyrone///Veltol///2-Methylpyromeconic acid///3-hydroxy-2-methylpyran-4-one///3-Hydroxy-2-methylpyrone///2-Methyl-3-oxy-gamma-pyrone///3-Hydroxy-2-methyl-4-pyranone///3-Hydroxy-2-methyl-gamma-pyrone///NSC2829///NSC 2829///3-Hydroxy-2-methyl-.gamma.-pyrone///UNII-3A9RD92BS4///FEMA No. 2656///CCRIS 3467///2-methyl-3-hydroxy-4-pyranone///CHEBI:69438///3-Hydroxy-2-methyl-1,4-pyrone///XPCTZQVDEJYUGT-UHFFFAOYSA-N///EINECS 204-271-8///BRN 0112169///AI3-18547///DSSTox_CID_5523///DSSTox_RID_77818///DSSTox_GSID_25523///WLN: T6O DVJ B1 CQ///CAS-118-71-8///SMR000059093///Methylmaltol///Maltol solution///Maltol FCC IV///Spectrum_001419///ACMC-1BSCT///SpecPlus_000443///AC1L1QUQ///Spectrum2_001795",null,142752,"CHEBI:69438","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69438","A natural product found in Cordyceps sinensis. ","C6H6O3","HMDB30776","http://www.hmdb.ca/metabolites/HMDB30776",null,"InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N",null,"C11918","http://www.genome.jp/dbget-bin/www_bget?C11918",null,null,"CPD-15508",126.031694052,"MALTOL","InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N",0,1,0,8369,"http://pubchem.ncbi.nlm.nih.gov/compound/8369","chebi///wikidata///metacyc///hmdb","MALTOL///3-Hydroxy-2-methyl-4-pyrone///118-71-8///3-Hydroxy-2-methyl-4H-pyran-4-one///Larixinic acid///Palatone///Talmon///Vetol///Larixic acid///Corps praline///2-Methyl pyromeconic acid///4H-Pyran-4-one, 3-hydroxy-2-methyl-///3-Hydroxy-2-methyl-pyran-4-one///2-Methyl-3-hydroxy-4-pyrone///Maltol (natural)///2-Methyl-3-hydroxypyrone///Veltol///2-Methylpyromeconic acid///3-hydroxy-2-methylpyran-4-one///3-Hydroxy-2-methylpyrone///2-Methyl-3-oxy-gamma-pyrone///3-Hydroxy-2-methyl-4-pyranone///3-Hydroxy-2-methyl-gamma-pyrone///NSC2829///NSC 2829///3-Hydroxy-2-methyl-.gamma.-pyrone///UNII-3A9RD92BS4///FEMA No. 2656///CCRIS 3467///2-methyl-3-hydroxy-4-pyranone///CHEBI:69438///3-Hydroxy-2-methyl-1,4-pyrone///XPCTZQVDEJYUGT-UHFFFAOYSA-N///EINECS 204-271-8///BRN 0112169///AI3-18547///DSSTox_CID_5523///DSSTox_RID_77818///DSSTox_GSID_25523///WLN: T6O DVJ B1 CQ///CAS-118-71-8///SMR000059093///Methylmaltol///Maltol solution///Maltol FCC IV///Spectrum_001419///ACMC-1BSCT///SpecPlus_000443///AC1L1QUQ///Spectrum2_001795",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
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major species at pH 7.3.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",null,"C02752","http://www.genome.jp/dbget-bin/www_bget?C02752",null,null,"CPD-6862",126.031694052,"4-Hydroxy-6-methyl-2-pyrone","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",0,1,0,54675757,"http://pubchem.ncbi.nlm.nih.gov/compound/54675757","chebi///wikidata///metacyc","4-Hydroxy-6-methyl-2-pyrone///675-10-5///2-Hydroxy-6-methyl-4H-pyran-4-one///4-Hydroxy-6-methyl-2H-pyran-2-one///4-hydroxy-6-methylpyran-2-one///Triacetate lactone///70254-61-4///Triacetic acid lactone///2H-PYRAN-2-ONE, 4-HYDROXY-6-METHYL-///6-methyl-4-hydroxy-2-pyrone///6-Methyl-4-hydroxypyron-(2)///CHEMBL54907///CCRIS 3600///2-hydroxy-6-methylpyran-4-one///4-Hydroxy-6-methylpyran-4-one///CHEBI:16458///NSYSSMYQPLSPOD-UHFFFAOYSA-N///EINECS 211-619-2///NSC 34625///3,5-Dihydroxysorbic acid delta-lactone///BRN 0113815///PubChem9569///Spectrum_001904///SpecPlus_000816///Spectrum2_001978///Spectrum3_001720///Spectrum4_001907///Spectrum5_000594///4-hydroxy-6-methylpyrone///6-methyl-4-hydroxypyrone///ACMC-1BI0S///4-hydroxy-6-methyl-pyrone///4-hydroxy-6-methylpyranone///UNII-S1S883S4EE///4-hydroxy-6-methyl pyranone///BSPBio_003340///H43415_ALDRICH///KBioGR_002500///KBioSS_002438///KSC356A1J///DivK1c_006912///SCHEMBL320025///SCHEMBL918518///SPECTRUM1600759///SPBio_002135///S1S883S4EE///4-hydroxy-6-methyl pyr-2-one///4-Hydroxy-6-Methyl-a-pyrone;///6-Methyl-4-hydroxypyran-2-one///55850_FLUKA",null,83665,"CHEBI:16458///CHEBI:57778","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16458///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57778","Conjugate base of triacetate lactone arising from deprotonation of the 4-hydroxy group; major species at pH 7.3.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",null,"C02752","http://www.genome.jp/dbget-bin/www_bget?C02752",null,null,"CPD-6862",126.031694052,"4-Hydroxy-6-methyl-2-pyrone","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",0,1,0,54675757,"http://pubchem.ncbi.nlm.nih.gov/compound/54675757","chebi///wikidata///metacyc","4-Hydroxy-6-methyl-2-pyrone///675-10-5///2-Hydroxy-6-methyl-4H-pyran-4-one///4-Hydroxy-6-methyl-2H-pyran-2-one///4-hydroxy-6-methylpyran-2-one///Triacetate lactone///70254-61-4///Triacetic acid lactone///2H-PYRAN-2-ONE, 4-HYDROXY-6-METHYL-///6-methyl-4-hydroxy-2-pyrone///6-Methyl-4-hydroxypyron-(2)///CHEMBL54907///CCRIS 3600///2-hydroxy-6-methylpyran-4-one///4-Hydroxy-6-methylpyran-4-one///CHEBI:16458///NSYSSMYQPLSPOD-UHFFFAOYSA-N///EINECS 211-619-2///NSC 34625///3,5-Dihydroxysorbic acid delta-lactone///BRN 0113815///PubChem9569///Spectrum_001904///SpecPlus_000816///Spectrum2_001978///Spectrum3_001720///Spectrum4_001907///Spectrum5_000594///4-hydroxy-6-methylpyrone///6-methyl-4-hydroxypyrone///ACMC-1BI0S///4-hydroxy-6-methyl-pyrone///4-hydroxy-6-methylpyranone///UNII-S1S883S4EE///4-hydroxy-6-methyl pyranone///BSPBio_003340///H43415_ALDRICH///KBioGR_002500///KBioSS_002438///KSC356A1J///DivK1c_006912///SCHEMBL320025///SCHEMBL918518///SPECTRUM1600759///SPBio_002135///S1S883S4EE///4-hydroxy-6-methyl pyr-2-one///4-Hydroxy-6-Methyl-a-pyrone;///6-Methyl-4-hydroxypyran-2-one///55850_FLUKA",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.708722,2506803.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.708263397216797, 1336.5623779296875), (51.891101837158203, 1355.9000244140625), (65.039413452148438, 22372.927734375), (67.392524719238281, 1559.81640625), (71.833824157714844, 1792.449462890625), (72.642845153808594, 1511.68212890625), (83.049705505371094, 2862.92578125), (86.006736755371094, 3170.291748046875), (90.586997985839844, 1534.1212158203125), (93.033988952636719, 10813.2314453125), (93.07025146484375, 2354.945068359375), (97.514846801757812, 3392.48876953125), (103.05397796630859, 1730.3095703125), (105.06987762451172, 1938.5911865234375), (113.75131988525391, 1791.798583984375), (118.22714233398438, 1462.2340087890625), (121.02886199951172, 74436.625), (121.03885650634766, 6399.7666015625), (121.06491851806641, 3788.671630859375), (131.04953002929688, 3466.442138671875), (131.30459594726562, 1747.755859375), (131.95170593261719, 1643.89892578125), (140.95201110839844, 2169.365478515625), (148.03929138183594, 2432.751708984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MFGALGYVFGDXIX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000374234622654,"MFGALGYVFGDXIX-UHFFFAOYSA-N",189875,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",0,0,0,{"$nulls":5},189875,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",0,0,0,{"$nulls":5},349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.708722,2506803.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.708263397216797, 1336.5623779296875), (51.891101837158203, 1355.9000244140625), (65.039413452148438, 22372.927734375), (67.392524719238281, 1559.81640625), (71.833824157714844, 1792.449462890625), (72.642845153808594, 1511.68212890625), (83.049705505371094, 2862.92578125), (86.006736755371094, 3170.291748046875), (90.586997985839844, 1534.1212158203125), (93.033988952636719, 10813.2314453125), (93.07025146484375, 2354.945068359375), (97.514846801757812, 3392.48876953125), (103.05397796630859, 1730.3095703125), (105.06987762451172, 1938.5911865234375), (113.75131988525391, 1791.798583984375), (118.22714233398438, 1462.2340087890625), (121.02886199951172, 74436.625), (121.03885650634766, 6399.7666015625), (121.06491851806641, 3788.671630859375), (131.04953002929688, 3466.442138671875), (131.30459594726562, 1747.755859375), (131.95170593261719, 1643.89892578125), (140.95201110839844, 2169.365478515625), (148.03929138183594, 2432.751708984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WQGWDDDVZFFDIG-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.938637277E-3,"WQGWDDDVZFFDIG-UHFFFAOYSA-N",136231,"CHEBI:16164","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16164","A  benzenetriol carrying hydroxy groups at positions 1, 2 and 3.","C6H6O3","HMDB13674","http://www.hmdb.ca/metabolites/HMDB13674",null,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",null,"C01108","http://www.genome.jp/dbget-bin/www_bget?C01108",null,null,"PYROGALLOL",126.031694052,"pyrogallol","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",0,1,0,1057,"http://pubchem.ncbi.nlm.nih.gov/compound/1057","chebi///wikidata///metacyc///hmdb","pyrogallol///benzene-1,2,3-triol///1,2,3-trihydroxybenzene///pyrogallic acid///87-66-1///1,2,3-benzenetriol///Fouramine Brown AP///fourrine PG///fourrine 85///Pyro///Piral///C.I. Oxidation Base 32///fouramine base ap///Benzenetriol///C.I. 76515///1,2,3-Trihydroxybenzen///Benzene, 1,2,3-trihydroxy-///2,3-Dihydroxyphenol///CI Oxidation Base 32///NSC 5035///UNII-01Y4A2QXY0///CCRIS 1940///CHEMBL307145///HSDB 794///CHEBI:16164///1,2,3-Trihydroxybenzen [Czech]///WQGWDDDVZFFDIG-UHFFFAOYSA-N///1,2,3-TRIHYDROXY-BENZENE///EINECS 201-762-9///BRN 0907431///NCGC00091507-01///CI 76515///AI3-00709///DSSTox_CID_5983///DSSTox_RID_77980///DSSTox_GSID_25983///35296-77-6///1,2,3-Trihydroxybenzen (CZECH)///2,2',2\"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]///CAS-87-66-1///GMN///PYG///Pyrogallol polymer///Pyrogallol [NF]///Pyrogallol solution///1,3-Benzenetriol///PYROP///Pyrogallol [NF X]///1,3-Trihydroxybenzen///1,3-Trihydroxybenzene",null,136231,"CHEBI:16164","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16164","A  benzenetriol carrying hydroxy groups at positions 1, 2 and 3.","C6H6O3","HMDB13674","http://www.hmdb.ca/metabolites/HMDB13674",null,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",null,"C01108","http://www.genome.jp/dbget-bin/www_bget?C01108",null,null,"PYROGALLOL",126.031694052,"pyrogallol","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",0,1,0,1057,"http://pubchem.ncbi.nlm.nih.gov/compound/1057","chebi///wikidata///metacyc///hmdb","pyrogallol///benzene-1,2,3-triol///1,2,3-trihydroxybenzene///pyrogallic acid///87-66-1///1,2,3-benzenetriol///Fouramine Brown AP///fourrine PG///fourrine 85///Pyro///Piral///C.I. Oxidation Base 32///fouramine base ap///Benzenetriol///C.I. 76515///1,2,3-Trihydroxybenzen///Benzene, 1,2,3-trihydroxy-///2,3-Dihydroxyphenol///CI Oxidation Base 32///NSC 5035///UNII-01Y4A2QXY0///CCRIS 1940///CHEMBL307145///HSDB 794///CHEBI:16164///1,2,3-Trihydroxybenzen [Czech]///WQGWDDDVZFFDIG-UHFFFAOYSA-N///1,2,3-TRIHYDROXY-BENZENE///EINECS 201-762-9///BRN 0907431///NCGC00091507-01///CI 76515///AI3-00709///DSSTox_CID_5983///DSSTox_RID_77980///DSSTox_GSID_25983///35296-77-6///1,2,3-Trihydroxybenzen (CZECH)///2,2',2\"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]///CAS-87-66-1///GMN///PYG///Pyrogallol polymer///Pyrogallol [NF]///Pyrogallol solution///1,3-Benzenetriol///PYROP///Pyrogallol [NF X]///1,3-Trihydroxybenzen///1,3-Trihydroxybenzene",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.708722,2506803.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.708263397216797, 1336.5623779296875), (51.891101837158203, 1355.9000244140625), (65.039413452148438, 22372.927734375), (67.392524719238281, 1559.81640625), (71.833824157714844, 1792.449462890625), (72.642845153808594, 1511.68212890625), (83.049705505371094, 2862.92578125), (86.006736755371094, 3170.291748046875), (90.586997985839844, 1534.1212158203125), (93.033988952636719, 10813.2314453125), (93.07025146484375, 2354.945068359375), (97.514846801757812, 3392.48876953125), (103.05397796630859, 1730.3095703125), (105.06987762451172, 1938.5911865234375), (113.75131988525391, 1791.798583984375), (118.22714233398438, 1462.2340087890625), (121.02886199951172, 74436.625), (121.03885650634766, 6399.7666015625), (121.06491851806641, 3788.671630859375), (131.04953002929688, 3466.442138671875), (131.30459594726562, 1747.755859375), (131.95170593261719, 1643.89892578125), (140.95201110839844, 2169.365478515625), (148.03929138183594, 2432.751708984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GGNQRNBDZQJCCN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.938637277E-3,"GGNQRNBDZQJCCN-UHFFFAOYSA-N",34729,"CHEBI:16971","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16971","A benzenetriol carrying hydroxy groups at positions 1, 2 and 4.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",null,"C02814","http://www.genome.jp/dbget-bin/www_bget?C02814",null,null,"CPD-8130",126.031694052,"1,2,4-BENZENETRIOL","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",0,1,0,10787,"http://pubchem.ncbi.nlm.nih.gov/compound/10787","chebi///wikidata///metacyc","1,2,4-BENZENETRIOL///1,2,4-Trihydroxybenzene///Benzene-1,2,4-triol///Hydroxyhydroquinone///533-73-3///Hydroxyquinol///Oxyhydroquinone///2,5-Dihydroxyphenol///4-Hydroxycatechol///1,3,4-Benzenetriol///Hydroquinone, hydroxy-///1,3,4-Trihydroxybenzene///Oxyhydrochinon///Oxyhydrochinon [German]///NSC 2818///CCRIS 2987///CHEBI:16971///GGNQRNBDZQJCCN-UHFFFAOYSA-N///EINECS 208-575-1///BRN 2042863///AI3-19361///1,4-Benzenetriol///Benzene-1,4-triol///1,4-Trihydroxybenzene///monohydroxy hydroquinone///AC1L1VXZ///WLN: QR BQ DQ///bmse000831///1,2,4-trihydroxy benzene///AC1Q78MW///ACMC-1B10C///SCHEMBL33527///2-Hydroxy-1,4-hydroquinone///2-Hydroxy-p-benzohydroquinone///KSC270C4D///UNII-173O8B04RD///173401_ALDRICH///CHEMBL3092389///CTK1H0141///NSC2818///173O8B04RD///ZINC388437///NSC-2818///ANW-31724///c0264///CT-052///ZINC00388437///AKOS015889832///AS00200///TRA0047808///AC-12373///AK164434///AN-45655///CJ-03250///KB-09993///LS-32260///OR000528///P155///SC-17701///SY004215///ZB011514///AB1008679///DB-018727///TR-018878///FT-0606254///ST51051808///8-AMINO-1-NAPHTHOL-3,6-SULPHONIC ACID///C02814///K-9683///4-06-00-07338 (Beilstein Handbook Reference)///Q-200056///2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-5-HYDROXY///InChI=1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9///HQN",null,34729,"CHEBI:16971","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16971","A benzenetriol carrying hydroxy groups at positions 1, 2 and 4.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",null,"C02814","http://www.genome.jp/dbget-bin/www_bget?C02814",null,null,"CPD-8130",126.031694052,"1,2,4-BENZENETRIOL","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",0,1,0,10787,"http://pubchem.ncbi.nlm.nih.gov/compound/10787","chebi///wikidata///metacyc","1,2,4-BENZENETRIOL///1,2,4-Trihydroxybenzene///Benzene-1,2,4-triol///Hydroxyhydroquinone///533-73-3///Hydroxyquinol///Oxyhydroquinone///2,5-Dihydroxyphenol///4-Hydroxycatechol///1,3,4-Benzenetriol///Hydroquinone, hydroxy-///1,3,4-Trihydroxybenzene///Oxyhydrochinon///Oxyhydrochinon [German]///NSC 2818///CCRIS 2987///CHEBI:16971///GGNQRNBDZQJCCN-UHFFFAOYSA-N///EINECS 208-575-1///BRN 2042863///AI3-19361///1,4-Benzenetriol///Benzene-1,4-triol///1,4-Trihydroxybenzene///monohydroxy hydroquinone///AC1L1VXZ///WLN: QR BQ DQ///bmse000831///1,2,4-trihydroxy benzene///AC1Q78MW///ACMC-1B10C///SCHEMBL33527///2-Hydroxy-1,4-hydroquinone///2-Hydroxy-p-benzohydroquinone///KSC270C4D///UNII-173O8B04RD///173401_ALDRICH///CHEMBL3092389///CTK1H0141///NSC2818///173O8B04RD///ZINC388437///NSC-2818///ANW-31724///c0264///CT-052///ZINC00388437///AKOS015889832///AS00200///TRA0047808///AC-12373///AK164434///AN-45655///CJ-03250///KB-09993///LS-32260///OR000528///P155///SC-17701///SY004215///ZB011514///AB1008679///DB-018727///TR-018878///FT-0606254///ST51051808///8-AMINO-1-NAPHTHOL-3,6-SULPHONIC ACID///C02814///K-9683///4-06-00-07338 (Beilstein Handbook Reference)///Q-200056///2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-5-HYDROXY///InChI=1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9///HQN",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.708722,2506803.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.708263397216797, 1336.5623779296875), (51.891101837158203, 1355.9000244140625), (65.039413452148438, 22372.927734375), (67.392524719238281, 1559.81640625), (71.833824157714844, 1792.449462890625), (72.642845153808594, 1511.68212890625), (83.049705505371094, 2862.92578125), (86.006736755371094, 3170.291748046875), (90.586997985839844, 1534.1212158203125), (93.033988952636719, 10813.2314453125), (93.07025146484375, 2354.945068359375), (97.514846801757812, 3392.48876953125), (103.05397796630859, 1730.3095703125), (105.06987762451172, 1938.5911865234375), (113.75131988525391, 1791.798583984375), (118.22714233398438, 1462.2340087890625), (121.02886199951172, 74436.625), (121.03885650634766, 6399.7666015625), (121.06491851806641, 3788.671630859375), (131.04953002929688, 3466.442138671875), (131.30459594726562, 1747.755859375), (131.95170593261719, 1643.89892578125), (140.95201110839844, 2169.365478515625), (148.03929138183594, 2432.751708984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NPMQEIOINVDLMV-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",7.38447506104E-4,"NPMQEIOINVDLMV-UHFFFAOYSA-N",82727,"CHEBI:76245","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76245","A member of the class of furans that is 5-methyl-2-methylenefuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",{"$nulls":5},"CPD-10205",126.031694052,"4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",0,1,0,17755065,"http://pubchem.ncbi.nlm.nih.gov/compound/17755065","chebi///metacyc","4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one///4-hydroxy-5-methyl-2-methylene-3(2H)-furanone///SCHEMBL15154876///CHEBI:76245///4-hydroxy-5-methyl-2-methylene-3-furanone///C20718",null,82727,"CHEBI:76245","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76245","A member of the class of furans that is 5-methyl-2-methylenefuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",{"$nulls":5},"CPD-10205",126.031694052,"4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",0,1,0,17755065,"http://pubchem.ncbi.nlm.nih.gov/compound/17755065","chebi///metacyc","4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one///4-hydroxy-5-methyl-2-methylene-3(2H)-furanone///SCHEMBL15154876///CHEBI:76245///4-hydroxy-5-methyl-2-methylene-3-furanone///C20718",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.708722,2506803.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.708263397216797, 1336.5623779296875), (51.891101837158203, 1355.9000244140625), (65.039413452148438, 22372.927734375), (67.392524719238281, 1559.81640625), (71.833824157714844, 1792.449462890625), (72.642845153808594, 1511.68212890625), (83.049705505371094, 2862.92578125), (86.006736755371094, 3170.291748046875), (90.586997985839844, 1534.1212158203125), (93.033988952636719, 10813.2314453125), (93.07025146484375, 2354.945068359375), (97.514846801757812, 3392.48876953125), (103.05397796630859, 1730.3095703125), (105.06987762451172, 1938.5911865234375), (113.75131988525391, 1791.798583984375), (118.22714233398438, 1462.2340087890625), (121.02886199951172, 74436.625), (121.03885650634766, 6399.7666015625), (121.06491851806641, 3788.671630859375), (131.04953002929688, 3466.442138671875), (131.30459594726562, 1747.755859375), (131.95170593261719, 1643.89892578125), (140.95201110839844, 2169.365478515625), (148.03929138183594, 2432.751708984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NOEGNKMFWQHSLB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000738537663059,"NOEGNKMFWQHSLB-UHFFFAOYSA-N",82518,"CHEBI:412516","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:412516","A member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo.","C6H6O3","HMDB34355","http://www.hmdb.ca/metabolites/HMDB34355",null,"InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",null,"C11101","http://www.genome.jp/dbget-bin/www_bget?C11101",null,null,"CPD-11572",126.031694052,"5-HYDROXYMETHYLFURFURAL","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",0,1,0,237332,"http://pubchem.ncbi.nlm.nih.gov/compound/237332","chebi///metacyc///hmdb","5-HYDROXYMETHYLFURFURAL///67-47-0///5-Hydroxymethyl-2-furaldehyde///5-(Hydroxymethyl)furfural///5-(hydroxymethyl)furan-2-carbaldehyde///5-(Hydroxymethyl)-2-furaldehyde///Hydroxymethylfurfural///5-(Hydroxymethyl)-2-furfural///5-Oxymethylfurfurole///5-Hydroxymethylfuraldehyde///Hydroxymethylfurfurole///5-Hydroxymethylfuran-2-aldehyde///Hydroxymethylfurfuraldehyde///Hydroxymethylfurfuralaldehyde///2-Hydroxymethyl-5-furfural///5-Hydroxymethylfurfuraldehyde///5-(Hydroxymethyl)-2-furancarbonal///5-(Hydroxymethyl)-2-furfuraldehyde///5-Hydroxymethyl-2-formylfuran///2-Furaldehyde, 5-(hydroxymethyl)-///2-Furancarboxaldehyde, 5-(hydroxymethyl)-///5-Hydroxymethyl-2-furancarboxaldehyde///HMF///5-(Hydroxymethyl)-2-furancarboxaldehyde///5-Hydroxymethyl-2-furfural///5-(Hyddroxymethyl)furfurole///5-HMF///5-HYDROXYMETHYL-FURFURAL///CHEBI:412516///5-(Hydroxymethyl)furan-2-aldehyde///5-Hydroxymethyl-2-furancarbaldehyde///NSC 40738///5-(Hydroxymethyl)furfurole///C6H6O3///CCRIS 3160///NOEGNKMFWQHSLB-UHFFFAOYSA-N///EINECS 200-654-9///MFCD00003234///5-(Hydroxymethyl)furan-2-carboxaldehyde///BRN 0110889///ST056380///DSSTox_CID_10428///DSSTox_RID_78848///DSSTox_GSID_30428///5-hydroxymethyl furfural///5-(HYDROXYMETHYL)FURFURAL,98%///CAS-67-47-0///5-formylfurfuryl alcohol///AC1L5YKE///5-hydroxy methyl furfural",null,82518,"CHEBI:412516","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:412516","A member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo.","C6H6O3","HMDB34355","http://www.hmdb.ca/metabolites/HMDB34355",null,"InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",null,"C11101","http://www.genome.jp/dbget-bin/www_bget?C11101",null,null,"CPD-11572",126.031694052,"5-HYDROXYMETHYLFURFURAL","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",0,1,0,237332,"http://pubchem.ncbi.nlm.nih.gov/compound/237332","chebi///metacyc///hmdb","5-HYDROXYMETHYLFURFURAL///67-47-0///5-Hydroxymethyl-2-furaldehyde///5-(Hydroxymethyl)furfural///5-(hydroxymethyl)furan-2-carbaldehyde///5-(Hydroxymethyl)-2-furaldehyde///Hydroxymethylfurfural///5-(Hydroxymethyl)-2-furfural///5-Oxymethylfurfurole///5-Hydroxymethylfuraldehyde///Hydroxymethylfurfurole///5-Hydroxymethylfuran-2-aldehyde///Hydroxymethylfurfuraldehyde///Hydroxymethylfurfuralaldehyde///2-Hydroxymethyl-5-furfural///5-Hydroxymethylfurfuraldehyde///5-(Hydroxymethyl)-2-furancarbonal///5-(Hydroxymethyl)-2-furfuraldehyde///5-Hydroxymethyl-2-formylfuran///2-Furaldehyde, 5-(hydroxymethyl)-///2-Furancarboxaldehyde, 5-(hydroxymethyl)-///5-Hydroxymethyl-2-furancarboxaldehyde///HMF///5-(Hydroxymethyl)-2-furancarboxaldehyde///5-Hydroxymethyl-2-furfural///5-(Hyddroxymethyl)furfurole///5-HMF///5-HYDROXYMETHYL-FURFURAL///CHEBI:412516///5-(Hydroxymethyl)furan-2-aldehyde///5-Hydroxymethyl-2-furancarbaldehyde///NSC 40738///5-(Hydroxymethyl)furfurole///C6H6O3///CCRIS 3160///NOEGNKMFWQHSLB-UHFFFAOYSA-N///EINECS 200-654-9///MFCD00003234///5-(Hydroxymethyl)furan-2-carboxaldehyde///BRN 0110889///ST056380///DSSTox_CID_10428///DSSTox_RID_78848///DSSTox_GSID_30428///5-hydroxymethyl furfural///5-(HYDROXYMETHYL)FURFURAL,98%///CAS-67-47-0///5-formylfurfuryl alcohol///AC1L5YKE///5-hydroxy methyl furfural",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.708722,2506803.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.708263397216797, 1336.5623779296875), (51.891101837158203, 1355.9000244140625), (65.039413452148438, 22372.927734375), (67.392524719238281, 1559.81640625), (71.833824157714844, 1792.449462890625), (72.642845153808594, 1511.68212890625), (83.049705505371094, 2862.92578125), (86.006736755371094, 3170.291748046875), (90.586997985839844, 1534.1212158203125), (93.033988952636719, 10813.2314453125), (93.07025146484375, 2354.945068359375), (97.514846801757812, 3392.48876953125), (103.05397796630859, 1730.3095703125), (105.06987762451172, 1938.5911865234375), (113.75131988525391, 1791.798583984375), (118.22714233398438, 1462.2340087890625), (121.02886199951172, 74436.625), (121.03885650634766, 6399.7666015625), (121.06491851806641, 3788.671630859375), (131.04953002929688, 3466.442138671875), (131.30459594726562, 1747.755859375), (131.95170593261719, 1643.89892578125), (140.95201110839844, 2169.365478515625), (148.03929138183594, 2432.751708984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HDJLSECJEQSPKW-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.57275958076e-05,"d":"3.57E-05"},"HDJLSECJEQSPKW-UHFFFAOYSA-N",40361,{"$nulls":3},"C6H6O3","HMDB29750","http://www.hmdb.ca/metabolites/HMDB29750",null,"InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Methyl 2-furoate","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",0,1,0,11902,"http://pubchem.ncbi.nlm.nih.gov/compound/11902","hmdb","Methyl 2-furoate///Methyl furan-2-carboxylate///611-13-2///Methyl pyromucate///Methyl 2-furancarboxylate///METHYL FUROATE///2-Furancarboxylic acid, methyl ester///2-(Methoxycarbonyl)furan///Pyromucic acid methyl ester///2-FUROIC ACID, METHYL ESTER///Methyl 2-furylcarboxylate///NSC 35551///Furoic acid, methyl ester///UNII-O9A8D29YDE///2-Furoic acid methyl ester///FEMA No. 2703///CCRIS 2158///Furancarboxylic acid, methyl ester///HDJLSECJEQSPKW-UHFFFAOYSA-N///EINECS 210-254-6///furan-2-carboxylic acid methyl ester///SBB059585///BRN 0111110///AI3-23585///1334-76-5///PubChem7090///Methyl .alpha.-furoate///Furoic acid methyl ester///ACMC-1BVH2///WLN: T5OJ BVO1///AC1L1YE9///O9A8D29YDE///KSC493E6P///SCHEMBL363937///W270318_ALDRICH///furan-2-carboxylic acid methyl///129852_ALDRICH///48050_FLUKA///CTK3J3267///ZINC388192///NSC35551///2-Furancarboxylic Acid Methyl Ester///2-furan carboxylic acid methyl ester///ANW-75614///MFCD00003236///NSC-35551///STK397389///ZINC00388192///AKOS000120062///CS11606///LS-2926///MCULE-5445948487///RL04304///RP19666///TRA0032626///TRA0065124///VZ32543///AJ-20482///AK-73007///AN-21620///BC218745///BR-73007///HE000442///KB-86363///M650///ZB011347///Furan-.alpha.-carboxylic acid methyl ester///DB-003714///KB-114546///ST2413494///TR-021059///AM20100488///F0075///FT-0612467///ST50715784///M-6041///5-18-06-00103 (Beilstein Handbook Reference)///I14-1083///Q-100703///T6992931///I14-13671///I14-21911///I14-23319///UNII-WS10TS94NA component HDJLSECJEQSPKW-UHFFFAOYSA-N",null,40361,{"$nulls":3},"C6H6O3","HMDB29750","http://www.hmdb.ca/metabolites/HMDB29750",null,"InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Methyl 2-furoate","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",0,1,0,11902,"http://pubchem.ncbi.nlm.nih.gov/compound/11902","hmdb","Methyl 2-furoate///Methyl furan-2-carboxylate///611-13-2///Methyl pyromucate///Methyl 2-furancarboxylate///METHYL FUROATE///2-Furancarboxylic acid, methyl ester///2-(Methoxycarbonyl)furan///Pyromucic acid methyl ester///2-FUROIC ACID, METHYL ESTER///Methyl 2-furylcarboxylate///NSC 35551///Furoic acid, methyl ester///UNII-O9A8D29YDE///2-Furoic acid methyl ester///FEMA No. 2703///CCRIS 2158///Furancarboxylic acid, methyl ester///HDJLSECJEQSPKW-UHFFFAOYSA-N///EINECS 210-254-6///furan-2-carboxylic acid methyl ester///SBB059585///BRN 0111110///AI3-23585///1334-76-5///PubChem7090///Methyl .alpha.-furoate///Furoic acid methyl ester///ACMC-1BVH2///WLN: T5OJ BVO1///AC1L1YE9///O9A8D29YDE///KSC493E6P///SCHEMBL363937///W270318_ALDRICH///furan-2-carboxylic acid methyl///129852_ALDRICH///48050_FLUKA///CTK3J3267///ZINC388192///NSC35551///2-Furancarboxylic Acid Methyl Ester///2-furan carboxylic acid methyl ester///ANW-75614///MFCD00003236///NSC-35551///STK397389///ZINC00388192///AKOS000120062///CS11606///LS-2926///MCULE-5445948487///RL04304///RP19666///TRA0032626///TRA0065124///VZ32543///AJ-20482///AK-73007///AN-21620///BC218745///BR-73007///HE000442///KB-86363///M650///ZB011347///Furan-.alpha.-carboxylic acid methyl ester///DB-003714///KB-114546///ST2413494///TR-021059///AM20100488///F0075///FT-0612467///ST50715784///M-6041///5-18-06-00103 (Beilstein Handbook Reference)///I14-1083///Q-100703///T6992931///I14-13671///I14-21911///I14-23319///UNII-WS10TS94NA component HDJLSECJEQSPKW-UHFFFAOYSA-N",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.708722,2506803.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.708263397216797, 1336.5623779296875), (51.891101837158203, 1355.9000244140625), (65.039413452148438, 22372.927734375), (67.392524719238281, 1559.81640625), (71.833824157714844, 1792.449462890625), (72.642845153808594, 1511.68212890625), (83.049705505371094, 2862.92578125), (86.006736755371094, 3170.291748046875), (90.586997985839844, 1534.1212158203125), (93.033988952636719, 10813.2314453125), (93.07025146484375, 2354.945068359375), (97.514846801757812, 3392.48876953125), (103.05397796630859, 1730.3095703125), (105.06987762451172, 1938.5911865234375), (113.75131988525391, 1791.798583984375), (118.22714233398438, 1462.2340087890625), (121.02886199951172, 74436.625), (121.03885650634766, 6399.7666015625), (121.06491851806641, 3788.671630859375), (131.04953002929688, 3466.442138671875), (131.30459594726562, 1747.755859375), (131.95170593261719, 1643.89892578125), (140.95201110839844, 2169.365478515625), (148.03929138183594, 2432.751708984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IZYQYTLECIJWMX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00914968330826,"IZYQYTLECIJWMX-UHFFFAOYSA-N",52808,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",{"$nulls":5},"CPD-9735",126.031694052,"2-oxohexa-4,5-cyclopropyl-5-enoate","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",0,1,0,25200910,"http://pubchem.ncbi.nlm.nih.gov/compound/25200910","metacyc","2-oxohexa-4,5-cyclopropyl-5-enoate///2-keto-4,5-cyclopropylhex-5-enoate///2-(2-methylidenecyclopropyl)-2-oxoacetate",null,52808,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",{"$nulls":5},"CPD-9735",126.031694052,"2-oxohexa-4,5-cyclopropyl-5-enoate","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",0,1,0,25200910,"http://pubchem.ncbi.nlm.nih.gov/compound/25200910","metacyc","2-oxohexa-4,5-cyclopropyl-5-enoate///2-keto-4,5-cyclopropylhex-5-enoate///2-(2-methylidenecyclopropyl)-2-oxoacetate",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.708722,2506803.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.708263397216797, 1336.5623779296875), (51.891101837158203, 1355.9000244140625), (65.039413452148438, 22372.927734375), (67.392524719238281, 1559.81640625), (71.833824157714844, 1792.449462890625), (72.642845153808594, 1511.68212890625), (83.049705505371094, 2862.92578125), (86.006736755371094, 3170.291748046875), (90.586997985839844, 1534.1212158203125), (93.033988952636719, 10813.2314453125), (93.07025146484375, 2354.945068359375), (97.514846801757812, 3392.48876953125), (103.05397796630859, 1730.3095703125), (105.06987762451172, 1938.5911865234375), (113.75131988525391, 1791.798583984375), (118.22714233398438, 1462.2340087890625), (121.02886199951172, 74436.625), (121.03885650634766, 6399.7666015625), (121.06491851806641, 3788.671630859375), (131.04953002929688, 3466.442138671875), (131.30459594726562, 1747.755859375), (131.95170593261719, 1643.89892578125), (140.95201110839844, 2169.365478515625), (148.03929138183594, 2432.751708984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QCDYQQDYXPDABM-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.938637277E-3,"QCDYQQDYXPDABM-UHFFFAOYSA-N",98786,"CHEBI:16204","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16204","A benzenetriol with hydroxy groups at position 1, 3 and 5.","C6H6O3","HMDB13675","http://www.hmdb.ca/metabolites/HMDB13675",null,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",null,"c02183","http://www.genome.jp/dbget-bin/www_bget?c02183",null,null,"CPD-16",126.031694052,"phloroglucinol","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",0,1,0,359,"http://pubchem.ncbi.nlm.nih.gov/compound/359","chebi///wikidata///metacyc///hmdb","phloroglucinol///1,3,5-trihydroxybenzene///Benzene-1,3,5-triol///108-73-6///1,3,5-benzenetriol///Phloroglucine///Phloroglucin///Spasfon-Lyoc///Benzene-s-triol///s-Trihydroxybenzene///5-Hydroxyresorcinol///Benzene, trihydroxy///sym-Trihydroxybenzene///3,5-Dihydroxyphenol///5-Oxyresorcinol///Dilospan S///Floroglucin///Floroglucinol///1,3,5-THB///5-Oxyresorcinolphloroglucin///1,3,5-Trihydroxycyclohexatriene///5-Benzenetriol///1,3,5-Triol///Benzene, 1,3,5-trihydroxy-///Floroglucin [Czech]///Phloroglucinol (JAN)///Floroglucinol [Czech]///Phloroglucinol anhydrous///UNII-DHD7FFG6YS///NSC 1572///Phloroglucinol, anhydrous///CCRIS 4147///CHEMBL473159///CHEBI:16204///QCDYQQDYXPDABM-UHFFFAOYSA-N///EINECS 203-611-2///BRN 1341907///AI3-08848///626-71-1///NCGC00166270-01///1,5-Benzenetriol///Dilospan S (TN)///PubChem2603///Phloroglucinol [BAN]///1,3,5-benzenetrioe///1,5-Trihydroxybenzene///1,5-Triol///DHD7FFG6YS///AC1Q1GOU///1,2,5-trihydroxybenzene",null,98786,"CHEBI:16204","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16204","A benzenetriol with hydroxy groups at position 1, 3 and 5.","C6H6O3","HMDB13675","http://www.hmdb.ca/metabolites/HMDB13675",null,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",null,"c02183","http://www.genome.jp/dbget-bin/www_bget?c02183",null,null,"CPD-16",126.031694052,"phloroglucinol","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",0,1,0,359,"http://pubchem.ncbi.nlm.nih.gov/compound/359","chebi///wikidata///metacyc///hmdb","phloroglucinol///1,3,5-trihydroxybenzene///Benzene-1,3,5-triol///108-73-6///1,3,5-benzenetriol///Phloroglucine///Phloroglucin///Spasfon-Lyoc///Benzene-s-triol///s-Trihydroxybenzene///5-Hydroxyresorcinol///Benzene, trihydroxy///sym-Trihydroxybenzene///3,5-Dihydroxyphenol///5-Oxyresorcinol///Dilospan S///Floroglucin///Floroglucinol///1,3,5-THB///5-Oxyresorcinolphloroglucin///1,3,5-Trihydroxycyclohexatriene///5-Benzenetriol///1,3,5-Triol///Benzene, 1,3,5-trihydroxy-///Floroglucin [Czech]///Phloroglucinol (JAN)///Floroglucinol [Czech]///Phloroglucinol anhydrous///UNII-DHD7FFG6YS///NSC 1572///Phloroglucinol, anhydrous///CCRIS 4147///CHEMBL473159///CHEBI:16204///QCDYQQDYXPDABM-UHFFFAOYSA-N///EINECS 203-611-2///BRN 1341907///AI3-08848///626-71-1///NCGC00166270-01///1,5-Benzenetriol///Dilospan S (TN)///PubChem2603///Phloroglucinol [BAN]///1,3,5-benzenetrioe///1,5-Trihydroxybenzene///1,5-Triol///DHD7FFG6YS///AC1Q1GOU///1,2,5-trihydroxybenzene",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.708722,2506803.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.708263397216797, 1336.5623779296875), (51.891101837158203, 1355.9000244140625), (65.039413452148438, 22372.927734375), (67.392524719238281, 1559.81640625), (71.833824157714844, 1792.449462890625), (72.642845153808594, 1511.68212890625), (83.049705505371094, 2862.92578125), (86.006736755371094, 3170.291748046875), (90.586997985839844, 1534.1212158203125), (93.033988952636719, 10813.2314453125), (93.07025146484375, 2354.945068359375), (97.514846801757812, 3392.48876953125), (103.05397796630859, 1730.3095703125), (105.06987762451172, 1938.5911865234375), (113.75131988525391, 1791.798583984375), (118.22714233398438, 1462.2340087890625), (121.02886199951172, 74436.625), (121.03885650634766, 6399.7666015625), (121.06491851806641, 3788.671630859375), (131.04953002929688, 3466.442138671875), (131.30459594726562, 1747.755859375), (131.95170593261719, 1643.89892578125), (140.95201110839844, 2169.365478515625), (148.03929138183594, 2432.751708984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OVOCLWJUABOAPL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00251707349679,"OVOCLWJUABOAPL-UHFFFAOYSA-N",90585,"CHEBI:89918","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89918",null,"C6H6O3","HMDB59735","http://www.hmdb.ca/metabolites/HMDB59735",null,"InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"5-methyl-2-furoic acid","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",0,1,0,74710,"http://pubchem.ncbi.nlm.nih.gov/compound/74710","chebi///hmdb","5-methyl-2-furoic acid///5-methylfuran-2-carboxylic acid///1917-15-3///5-Methyl-furan-2-carboxylic acid///5-Methyl-2-furancarboxylic acid///5-Methylfuran-2-carboxylicacid///2-Furancarboxylic acid, 5-methyl-///MFCD00092359///ST082328///DSSTox_CID_1627///DSSTox_RID_76243///DSSTox_GSID_21627///CAS-1917-15-3///5-Methylpyromucic acid///Enamine_005593///AC1L2MHP///AC1Q2QTC///AC1Q2MO1///SCHEMBL143244///UNII-3J3M51P3V4///CHEMBL3183624///CHEBI:89918///CTK4E0771///ZINC62699///5-methyl-2-furanecarboxylic acid///2-Furancarboxylic acid,5-methyl-///5-Methyl furan-2-carboxylic acid///OVOCLWJUABOAPL-UHFFFAOYSA-N///3J3M51P3V4///HMS1409O05///ACN-S001660///ACT08259///NSC35552///Tox21_202200///Tox21_302827///ANW-49980///AR-1G8869///CM-992///GEO-01824///NSC-35552///RW3784///SBB005609///STK397467///AKOS000295878///CS19440///MCULE-6590848957///QC-3303///RS-0369///TRA0067380///VZ30481",null,90585,"CHEBI:89918","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89918",null,"C6H6O3","HMDB59735","http://www.hmdb.ca/metabolites/HMDB59735",null,"InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"5-methyl-2-furoic acid","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",0,1,0,74710,"http://pubchem.ncbi.nlm.nih.gov/compound/74710","chebi///hmdb","5-methyl-2-furoic acid///5-methylfuran-2-carboxylic acid///1917-15-3///5-Methyl-furan-2-carboxylic acid///5-Methyl-2-furancarboxylic acid///5-Methylfuran-2-carboxylicacid///2-Furancarboxylic acid, 5-methyl-///MFCD00092359///ST082328///DSSTox_CID_1627///DSSTox_RID_76243///DSSTox_GSID_21627///CAS-1917-15-3///5-Methylpyromucic acid///Enamine_005593///AC1L2MHP///AC1Q2QTC///AC1Q2MO1///SCHEMBL143244///UNII-3J3M51P3V4///CHEMBL3183624///CHEBI:89918///CTK4E0771///ZINC62699///5-methyl-2-furanecarboxylic acid///2-Furancarboxylic acid,5-methyl-///5-Methyl furan-2-carboxylic acid///OVOCLWJUABOAPL-UHFFFAOYSA-N///3J3M51P3V4///HMS1409O05///ACN-S001660///ACT08259///NSC35552///Tox21_202200///Tox21_302827///ANW-49980///AR-1G8869///CM-992///GEO-01824///NSC-35552///RW3784///SBB005609///STK397467///AKOS000295878///CS19440///MCULE-6590848957///QC-3303///RS-0369///TRA0067380///VZ30481",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.708722,2506803.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.708263397216797, 1336.5623779296875), (51.891101837158203, 1355.9000244140625), (65.039413452148438, 22372.927734375), (67.392524719238281, 1559.81640625), (71.833824157714844, 1792.449462890625), (72.642845153808594, 1511.68212890625), (83.049705505371094, 2862.92578125), (86.006736755371094, 3170.291748046875), (90.586997985839844, 1534.1212158203125), (93.033988952636719, 10813.2314453125), (93.07025146484375, 2354.945068359375), (97.514846801757812, 3392.48876953125), (103.05397796630859, 1730.3095703125), (105.06987762451172, 1938.5911865234375), (113.75131988525391, 1791.798583984375), (118.22714233398438, 1462.2340087890625), (121.02886199951172, 74436.625), (121.03885650634766, 6399.7666015625), (121.06491851806641, 3788.671630859375), (131.04953002929688, 3466.442138671875), (131.30459594726562, 1747.755859375), (131.95170593261719, 1643.89892578125), (140.95201110839844, 2169.365478515625), (148.03929138183594, 2432.751708984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LCOGJKFAVXDKBI-PHDIDXHHSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.94738018479e-05,"d":"3.95E-05"},"LCOGJKFAVXDKBI-PHDIDXHHSA-N",66446,"CHEBI:32577","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32577",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",{"$nulls":6},126.031694052,"isolevoglucosenone","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2","LCOGJKFAVXDKBI-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",0,1,0,5460915,"http://pubchem.ncbi.nlm.nih.gov/compound/5460915","chebi","isolevoglucosenone///(1R,5R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one///1,6-anhydro-2,3-dideoxy-beta-D-glycero-hex-2-enopyranos-4-ulose///AC1NUTWE///SCHEMBL489017///CHEBI:32577///ZINC22061529///HE259691///6,8-Dioxabicyclo3.2.1oct-3-en-2-one, -///6,8-DIOXABICYCLO[3.2.1]OCT-3-EN-2-ONE,(1R,5R)-///33647-85-7",null,66446,"CHEBI:32577","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32577",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",{"$nulls":6},126.031694052,"isolevoglucosenone","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2","LCOGJKFAVXDKBI-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",0,1,0,5460915,"http://pubchem.ncbi.nlm.nih.gov/compound/5460915","chebi","isolevoglucosenone///(1R,5R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one///1,6-anhydro-2,3-dideoxy-beta-D-glycero-hex-2-enopyranos-4-ulose///AC1NUTWE///SCHEMBL489017///CHEBI:32577///ZINC22061529///HE259691///6,8-Dioxabicyclo3.2.1oct-3-en-2-one, -///6,8-DIOXABICYCLO[3.2.1]OCT-3-EN-2-ONE,(1R,5R)-///33647-85-7",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.708722,2506803.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.708263397216797, 1336.5623779296875), (51.891101837158203, 1355.9000244140625), (65.039413452148438, 22372.927734375), (67.392524719238281, 1559.81640625), (71.833824157714844, 1792.449462890625), (72.642845153808594, 1511.68212890625), (83.049705505371094, 2862.92578125), (86.006736755371094, 3170.291748046875), (90.586997985839844, 1534.1212158203125), (93.033988952636719, 10813.2314453125), (93.07025146484375, 2354.945068359375), (97.514846801757812, 3392.48876953125), (103.05397796630859, 1730.3095703125), (105.06987762451172, 1938.5911865234375), (113.75131988525391, 1791.798583984375), (118.22714233398438, 1462.2340087890625), (121.02886199951172, 74436.625), (121.03885650634766, 6399.7666015625), (121.06491851806641, 3788.671630859375), (131.04953002929688, 3466.442138671875), (131.30459594726562, 1747.755859375), (131.95170593261719, 1643.89892578125), (140.95201110839844, 2169.365478515625), (148.03929138183594, 2432.751708984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QNXPRMJHYUHYKW-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.24367115e-05,"d":"4.24E-05"},"QNXPRMJHYUHYKW-UHFFFAOYSA-N",101655,"CHEBI:76246","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76246","An alpha-diketone that is the 3,4-diketo derivative of 2-methyl-5-methylenefuran.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"CHEBI:76246","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N",0,1,0,72193704,"http://pubchem.ncbi.nlm.nih.gov/compound/72193704","chebi","CHEBI:76246///2-methyl-5-methylenefuran-3,4(2H,5H)-dione",null,101655,"CHEBI:76246","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76246","An alpha-diketone that is the 3,4-diketo derivative of 2-methyl-5-methylenefuran.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"CHEBI:76246","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N",0,1,0,72193704,"http://pubchem.ncbi.nlm.nih.gov/compound/72193704","chebi","CHEBI:76246///2-methyl-5-methylenefuran-3,4(2H,5H)-dione",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.708722,2506803.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.708263397216797, 1336.5623779296875), (51.891101837158203, 1355.9000244140625), (65.039413452148438, 22372.927734375), (67.392524719238281, 1559.81640625), (71.833824157714844, 1792.449462890625), (72.642845153808594, 1511.68212890625), (83.049705505371094, 2862.92578125), (86.006736755371094, 3170.291748046875), (90.586997985839844, 1534.1212158203125), (93.033988952636719, 10813.2314453125), (93.07025146484375, 2354.945068359375), (97.514846801757812, 3392.48876953125), (103.05397796630859, 1730.3095703125), (105.06987762451172, 1938.5911865234375), (113.75131988525391, 1791.798583984375), (118.22714233398438, 1462.2340087890625), (121.02886199951172, 74436.625), (121.03885650634766, 6399.7666015625), (121.06491851806641, 3788.671630859375), (131.04953002929688, 3466.442138671875), (131.30459594726562, 1747.755859375), (131.95170593261719, 1643.89892578125), (140.95201110839844, 2169.365478515625), (148.03929138183594, 2432.751708984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HITOXZPZGPXYHY-UJURSFKZSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.22707630187e-05,"d":"9.23E-05"},"HITOXZPZGPXYHY-UJURSFKZSA-N",41793,"CHEBI:30999","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30999",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1","HITOXZPZGPXYHY-UJURSFKZSA-N",{"$nulls":6},126.031694052,"Levoglucosenone","InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2","HITOXZPZGPXYHY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1","HITOXZPZGPXYHY-UJURSFKZSA-N",0,1,0,699486,"http://pubchem.ncbi.nlm.nih.gov/compound/699486","chebi","Levoglucosenone///37112-31-5///(1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one///UNII-B7N23SN1LB///B7N23SN1LB///CCRIS 4274///BRN 4859778///1,6-anhydro-3,4-dideoxy-beta-D-glycero-hex-3-enopyranos-2-ulose///(1S)-6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one///6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one, (1S)-///AC1Q2AOZ///SCHEMBL7155405///CHEBI:30999///ZINC78169///HITOXZPZGPXYHY-UJURSFKZSA-N///KST-1A4335///1820AE///AR-1A1668///ZINC00078169///AKOS006345460///OR22203///PS-4213///HE011812///HE339051///LS-62202///ZB002780///FT-0627810///L0150///1,6-Anhydro-3,4-dideoxyhex-3-enopyran-2-ulose///W-202534///(1S,?5R)?-6,8-Dioxabicyclo[3.2.1]oct-2-en-4-one",null,41793,"CHEBI:30999","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30999",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1","HITOXZPZGPXYHY-UJURSFKZSA-N",{"$nulls":6},126.031694052,"Levoglucosenone","InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2","HITOXZPZGPXYHY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1","HITOXZPZGPXYHY-UJURSFKZSA-N",0,1,0,699486,"http://pubchem.ncbi.nlm.nih.gov/compound/699486","chebi","Levoglucosenone///37112-31-5///(1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one///UNII-B7N23SN1LB///B7N23SN1LB///CCRIS 4274///BRN 4859778///1,6-anhydro-3,4-dideoxy-beta-D-glycero-hex-3-enopyranos-2-ulose///(1S)-6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one///6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one, (1S)-///AC1Q2AOZ///SCHEMBL7155405///CHEBI:30999///ZINC78169///HITOXZPZGPXYHY-UJURSFKZSA-N///KST-1A4335///1820AE///AR-1A1668///ZINC00078169///AKOS006345460///OR22203///PS-4213///HE011812///HE339051///LS-62202///ZB002780///FT-0627810///L0150///1,6-Anhydro-3,4-dideoxyhex-3-enopyran-2-ulose///W-202534///(1S,?5R)?-6,8-Dioxabicyclo[3.2.1]oct-2-en-4-one",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.708722,2506803.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.708263397216797, 1336.5623779296875), (51.891101837158203, 1355.9000244140625), (65.039413452148438, 22372.927734375), (67.392524719238281, 1559.81640625), (71.833824157714844, 1792.449462890625), (72.642845153808594, 1511.68212890625), (83.049705505371094, 2862.92578125), (86.006736755371094, 3170.291748046875), (90.586997985839844, 1534.1212158203125), (93.033988952636719, 10813.2314453125), (93.07025146484375, 2354.945068359375), (97.514846801757812, 3392.48876953125), (103.05397796630859, 1730.3095703125), (105.06987762451172, 1938.5911865234375), (113.75131988525391, 1791.798583984375), (118.22714233398438, 1462.2340087890625), (121.02886199951172, 74436.625), (121.03885650634766, 6399.7666015625), (121.06491851806641, 3788.671630859375), (131.04953002929688, 3466.442138671875), (131.30459594726562, 1747.755859375), (131.95170593261719, 1643.89892578125), (140.95201110839844, 2169.365478515625), (148.03929138183594, 2432.751708984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RSZZMVPSHLKFQY-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000738537663059,"RSZZMVPSHLKFQY-UHFFFAOYSA-N",172257,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",0,0,0,{"$nulls":5},172257,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",0,0,0,{"$nulls":5},349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.708722,2506803.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.708263397216797, 1336.5623779296875), (51.891101837158203, 1355.9000244140625), (65.039413452148438, 22372.927734375), (67.392524719238281, 1559.81640625), (71.833824157714844, 1792.449462890625), (72.642845153808594, 1511.68212890625), (83.049705505371094, 2862.92578125), (86.006736755371094, 3170.291748046875), (90.586997985839844, 1534.1212158203125), (93.033988952636719, 10813.2314453125), (93.07025146484375, 2354.945068359375), (97.514846801757812, 3392.48876953125), (103.05397796630859, 1730.3095703125), (105.06987762451172, 1938.5911865234375), (113.75131988525391, 1791.798583984375), (118.22714233398438, 1462.2340087890625), (121.02886199951172, 74436.625), (121.03885650634766, 6399.7666015625), (121.06491851806641, 3788.671630859375), (131.04953002929688, 3466.442138671875), (131.30459594726562, 1747.755859375), (131.95170593261719, 1643.89892578125), (140.95201110839844, 2169.365478515625), (148.03929138183594, 2432.751708984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HPIGCVXMBGOWTF-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00074616998689,"HPIGCVXMBGOWTF-UHFFFAOYSA-N",43513,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"ISOMALTOL","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",0,1,0,18898,"http://pubchem.ncbi.nlm.nih.gov/compound/18898","wikidata","ISOMALTOL///3420-59-5///1-(3-Hydroxy-2-furyl)ethanone///1-(3-hydroxyfuran-2-yl)ethanone///Ethanone, 1-(3-hydroxy-2-furanyl)-///UNII-76NST80C38///iso-maltol///AC1L2D1F///SCHEMBL27812///AC1Q5G47///CTK1C3985///CTK9A5716///3-hydroxyfuran-2-yl methyl ketone///76NST80C38///Ketone, 3-hydroxy-2-furyl methyl///1-(3-Hydroxy-2-furyl)ethanone #///1-(3-hydroxyfuran-2-yl)ethan-1-one///AKOS025296178///ZINC100217569///ZINC100878831///AK321676///HE029041///HE336639///3(2H)-Furanone, 2-(1-hydroxyethylidene)-///3B1-004539///88511-92-6",null,43513,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"ISOMALTOL","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",0,1,0,18898,"http://pubchem.ncbi.nlm.nih.gov/compound/18898","wikidata","ISOMALTOL///3420-59-5///1-(3-Hydroxy-2-furyl)ethanone///1-(3-hydroxyfuran-2-yl)ethanone///Ethanone, 1-(3-hydroxy-2-furanyl)-///UNII-76NST80C38///iso-maltol///AC1L2D1F///SCHEMBL27812///AC1Q5G47///CTK1C3985///CTK9A5716///3-hydroxyfuran-2-yl methyl ketone///76NST80C38///Ketone, 3-hydroxy-2-furyl methyl///1-(3-Hydroxy-2-furyl)ethanone #///1-(3-hydroxyfuran-2-yl)ethan-1-one///AKOS025296178///ZINC100217569///ZINC100878831///AK321676///HE029041///HE336639///3(2H)-Furanone, 2-(1-hydroxyethylidene)-///3B1-004539///88511-92-6",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.708722,2506803.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.708263397216797, 1336.5623779296875), (51.891101837158203, 1355.9000244140625), (65.039413452148438, 22372.927734375), (67.392524719238281, 1559.81640625), (71.833824157714844, 1792.449462890625), (72.642845153808594, 1511.68212890625), (83.049705505371094, 2862.92578125), (86.006736755371094, 3170.291748046875), (90.586997985839844, 1534.1212158203125), (93.033988952636719, 10813.2314453125), (93.07025146484375, 2354.945068359375), (97.514846801757812, 3392.48876953125), (103.05397796630859, 1730.3095703125), (105.06987762451172, 1938.5911865234375), (113.75131988525391, 1791.798583984375), (118.22714233398438, 1462.2340087890625), (121.02886199951172, 74436.625), (121.03885650634766, 6399.7666015625), (121.06491851806641, 3788.671630859375), (131.04953002929688, 3466.442138671875), (131.30459594726562, 1747.755859375), (131.95170593261719, 1643.89892578125), (140.95201110839844, 2169.365478515625), (148.03929138183594, 2432.751708984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SHVCSCWHWMSGTE-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":7.7746470037e-05,"d":"7.77E-05"},"SHVCSCWHWMSGTE-UHFFFAOYSA-N",113326,"CHEBI:74733","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74733","A pyrimidone that is uracil with a methyl group at position 6.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"6-METHYLURACIL","InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N",0,1,0,12283,"http://pubchem.ncbi.nlm.nih.gov/compound/12283","chebi","6-METHYLURACIL///626-48-2///2,4-Dihydroxy-6-methylpyrimidine///6-methylpyrimidine-2,4(1H,3H)-dione///Pseudothymine///6-methylpyrimidine-2,4-diol///4-Methyluracil///2,4(1H,3H)-Pyrimidinedione, 6-methyl-///Uracil, 6-methyl-///6-Methyl-1H-pyrimidine-2,4-dione///6-Methyl-2,4(1H,3H)-pyrimidinedione///Pseudothymine (VAN)///2,4-Pyrimidinediol, 6-methyl-///NSC 9456///AWD 23-15///UNII-5O052W0G6I///2(1H)-Pyrimidinone, 4-hydroxy-6-methyl-///C5H6N2O2///CHEBI:74733///HSDB 5508///SHVCSCWHWMSGTE-UHFFFAOYSA-N///EINECS 210-949-4///MFCD00006028///AI3-25472///AB-323/25048156///15985-99-6///6-methyl-1,3-dihydropyrimidine-2,4-dione///Metacyl///Methacyl///6-methyl uracil///4-(6)-Methyluracil///PubChem20755///ACMC-20a0ss///ACMC-209n6o///WLN: T6MVMVJ F1///DSSTox_CID_30880///DSSTox_GSID_52308///SCHEMBL60308///24PYRIMIDINEDIONE6methyl///KSC354E4H///ARONIS23909///D115207_ALDRICH///6-methylpyrimidine-2,4-dione///AC1L1Z96///CHEMBL1650614///CTK2F4243///NSC9456///5O052W0G6I///HMS1762E01///ZINC162484",null,113326,"CHEBI:74733","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74733","A pyrimidone that is uracil with a methyl group at position 6.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"6-METHYLURACIL","InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N",0,1,0,12283,"http://pubchem.ncbi.nlm.nih.gov/compound/12283","chebi","6-METHYLURACIL///626-48-2///2,4-Dihydroxy-6-methylpyrimidine///6-methylpyrimidine-2,4(1H,3H)-dione///Pseudothymine///6-methylpyrimidine-2,4-diol///4-Methyluracil///2,4(1H,3H)-Pyrimidinedione, 6-methyl-///Uracil, 6-methyl-///6-Methyl-1H-pyrimidine-2,4-dione///6-Methyl-2,4(1H,3H)-pyrimidinedione///Pseudothymine (VAN)///2,4-Pyrimidinediol, 6-methyl-///NSC 9456///AWD 23-15///UNII-5O052W0G6I///2(1H)-Pyrimidinone, 4-hydroxy-6-methyl-///C5H6N2O2///CHEBI:74733///HSDB 5508///SHVCSCWHWMSGTE-UHFFFAOYSA-N///EINECS 210-949-4///MFCD00006028///AI3-25472///AB-323/25048156///15985-99-6///6-methyl-1,3-dihydropyrimidine-2,4-dione///Metacyl///Methacyl///6-methyl uracil///4-(6)-Methyluracil///PubChem20755///ACMC-20a0ss///ACMC-209n6o///WLN: T6MVMVJ F1///DSSTox_CID_30880///DSSTox_GSID_52308///SCHEMBL60308///24PYRIMIDINEDIONE6methyl///KSC354E4H///ARONIS23909///D115207_ALDRICH///6-methylpyrimidine-2,4-dione///AC1L1Z96///CHEMBL1650614///CTK2F4243///NSC9456///5O052W0G6I///HMS1762E01///ZINC162484",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.708722,2506803.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.708263397216797, 1336.5623779296875), (51.891101837158203, 1355.9000244140625), (65.039413452148438, 22372.927734375), (67.392524719238281, 1559.81640625), (71.833824157714844, 1792.449462890625), (72.642845153808594, 1511.68212890625), (83.049705505371094, 2862.92578125), (86.006736755371094, 3170.291748046875), (90.586997985839844, 1534.1212158203125), (93.033988952636719, 10813.2314453125), (93.07025146484375, 2354.945068359375), (97.514846801757812, 3392.48876953125), (103.05397796630859, 1730.3095703125), (105.06987762451172, 1938.5911865234375), (113.75131988525391, 1791.798583984375), (118.22714233398438, 1462.2340087890625), (121.02886199951172, 74436.625), (121.03885650634766, 6399.7666015625), (121.06491851806641, 3788.671630859375), (131.04953002929688, 3466.442138671875), (131.30459594726562, 1747.755859375), (131.95170593261719, 1643.89892578125), (140.95201110839844, 2169.365478515625), (148.03929138183594, 2432.751708984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WLDPWZQYAVZTTP-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":7.77461457382e-06,"d":"7.77E-06"},"WLDPWZQYAVZTTP-UHFFFAOYSA-N",134877,"CHEBI:74743","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74743","An imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 1 and 2 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-Methyl-1H-imidazole-2-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N",0,1,0,557678,"http://pubchem.ncbi.nlm.nih.gov/compound/557678","chebi","1-Methyl-1H-imidazole-2-carboxylic acid///20485-43-2///1-methylimidazole-2-carboxylic acid///WLDPWZQYAVZTTP-UHFFFAOYSA-N///1-METHYL-1H-2-IMIDAZOLECARBOXYLIC ACID///PubChem8048///AC1LBGQT///ACMC-209fas///AC1Q3YYC///AC1Q5UGD///MEIMD(2)-OH///KSC205S8R///SCHEMBL114011///Jsp004187///SCHEMBL17510050///CHEBI:74743///CTK1A5988///ACN-P000772///ACT07511///ANW-24098///AR-1C4345///MFCD01863421///N-methyl-imidazole-2-carboxylic acid///SBB085637///ZINC19735770///AKOS000122544///AC-3085///CC20801///CM-1469///CS20745///MCULE-4526628775///PB21787///PS-3341///QC-1215///RP00802///Imidazole-2-carboxylic acid, 1-methyl-///AJ-35438///AK-28560///AM803482///BR-28560///HE178178///KB-12760///SC-02310///SY003797///1H-Imidazole-2-carboxylicacid, 1-methyl-///1-Methyl-1H-imidazole-2-carboxylic acid #///1-METHYL-2-IMIDAZOLECARBOXYLIC ACID///AB0023284///AB1001743///Lithium 1-Methyl-1H-imidazole-2-carboxylat",null,134877,"CHEBI:74743","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74743","An imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 1 and 2 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-Methyl-1H-imidazole-2-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N",0,1,0,557678,"http://pubchem.ncbi.nlm.nih.gov/compound/557678","chebi","1-Methyl-1H-imidazole-2-carboxylic acid///20485-43-2///1-methylimidazole-2-carboxylic acid///WLDPWZQYAVZTTP-UHFFFAOYSA-N///1-METHYL-1H-2-IMIDAZOLECARBOXYLIC ACID///PubChem8048///AC1LBGQT///ACMC-209fas///AC1Q3YYC///AC1Q5UGD///MEIMD(2)-OH///KSC205S8R///SCHEMBL114011///Jsp004187///SCHEMBL17510050///CHEBI:74743///CTK1A5988///ACN-P000772///ACT07511///ANW-24098///AR-1C4345///MFCD01863421///N-methyl-imidazole-2-carboxylic acid///SBB085637///ZINC19735770///AKOS000122544///AC-3085///CC20801///CM-1469///CS20745///MCULE-4526628775///PB21787///PS-3341///QC-1215///RP00802///Imidazole-2-carboxylic acid, 1-methyl-///AJ-35438///AK-28560///AM803482///BR-28560///HE178178///KB-12760///SC-02310///SY003797///1H-Imidazole-2-carboxylicacid, 1-methyl-///1-Methyl-1H-imidazole-2-carboxylic acid #///1-METHYL-2-IMIDAZOLECARBOXYLIC ACID///AB0023284///AB1001743///Lithium 1-Methyl-1H-imidazole-2-carboxylat",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.708722,2506803.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.708263397216797, 1336.5623779296875), (51.891101837158203, 1355.9000244140625), (65.039413452148438, 22372.927734375), (67.392524719238281, 1559.81640625), (71.833824157714844, 1792.449462890625), (72.642845153808594, 1511.68212890625), (83.049705505371094, 2862.92578125), (86.006736755371094, 3170.291748046875), (90.586997985839844, 1534.1212158203125), (93.033988952636719, 10813.2314453125), (93.07025146484375, 2354.945068359375), (97.514846801757812, 3392.48876953125), (103.05397796630859, 1730.3095703125), (105.06987762451172, 1938.5911865234375), (113.75131988525391, 1791.798583984375), (118.22714233398438, 1462.2340087890625), (121.02886199951172, 74436.625), (121.03885650634766, 6399.7666015625), (121.06491851806641, 3788.671630859375), (131.04953002929688, 3466.442138671875), (131.30459594726562, 1747.755859375), (131.95170593261719, 1643.89892578125), (140.95201110839844, 2169.365478515625), (148.03929138183594, 2432.751708984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JYKNMRPMJXDBJS-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":7.7746470037e-05,"d":"7.77E-05"},"JYKNMRPMJXDBJS-UHFFFAOYSA-N",58923,"CHEBI:74745","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74745","An  imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 2 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methyl-1H-imidazole-2-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N",0,1,0,557497,"http://pubchem.ncbi.nlm.nih.gov/compound/557497","chebi","4-Methyl-1H-imidazole-2-carboxylic acid///70631-93-5///5-methyl-1H-imidazole-2-carboxylic acid///AC1LBGEB///AC1Q2OJL///AC1Q5UFO///Ambcb4401881///SCHEMBL148063///CHEBI:74745///CTK5D2680///JYKNMRPMJXDBJS-UHFFFAOYSA-N///ACN-P001152///ANW-60163///AR-1G3282///ZINC19093618///AKOS005174592///AKOS006230707///AKOS025394819///AB53262///RP00809///Imidazole-2-carboxylic acid, 4-methyl-///AJ-72174///AK-29453///AN-37730///HE029058///HE142438///KB-39765///4-Methyl-1H-imidazole-2-carboxylic acid #///AB0042026///AB1008871///DB-074328///TR-039386///FT-0083364///FT-0649955///ST24044861///Y9876///4-METHYL-1H-IMIDAZOLE-2-CARBOXYLICACID///Y-5586///4-METHYL-3H-IMIDAZOLE-2-CARBOXYLIC ACID///I14-13202",null,58923,"CHEBI:74745","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74745","An  imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 2 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methyl-1H-imidazole-2-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N",0,1,0,557497,"http://pubchem.ncbi.nlm.nih.gov/compound/557497","chebi","4-Methyl-1H-imidazole-2-carboxylic acid///70631-93-5///5-methyl-1H-imidazole-2-carboxylic acid///AC1LBGEB///AC1Q2OJL///AC1Q5UFO///Ambcb4401881///SCHEMBL148063///CHEBI:74745///CTK5D2680///JYKNMRPMJXDBJS-UHFFFAOYSA-N///ACN-P001152///ANW-60163///AR-1G3282///ZINC19093618///AKOS005174592///AKOS006230707///AKOS025394819///AB53262///RP00809///Imidazole-2-carboxylic acid, 4-methyl-///AJ-72174///AK-29453///AN-37730///HE029058///HE142438///KB-39765///4-Methyl-1H-imidazole-2-carboxylic acid #///AB0042026///AB1008871///DB-074328///TR-039386///FT-0083364///FT-0649955///ST24044861///Y9876///4-METHYL-1H-IMIDAZOLE-2-CARBOXYLICACID///Y-5586///4-METHYL-3H-IMIDAZOLE-2-CARBOXYLIC ACID///I14-13202",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.708722,2506803.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.708263397216797, 1336.5623779296875), (51.891101837158203, 1355.9000244140625), (65.039413452148438, 22372.927734375), (67.392524719238281, 1559.81640625), (71.833824157714844, 1792.449462890625), (72.642845153808594, 1511.68212890625), (83.049705505371094, 2862.92578125), (86.006736755371094, 3170.291748046875), (90.586997985839844, 1534.1212158203125), (93.033988952636719, 10813.2314453125), (93.07025146484375, 2354.945068359375), (97.514846801757812, 3392.48876953125), (103.05397796630859, 1730.3095703125), (105.06987762451172, 1938.5911865234375), (113.75131988525391, 1791.798583984375), (118.22714233398438, 1462.2340087890625), (121.02886199951172, 74436.625), (121.03885650634766, 6399.7666015625), (121.06491851806641, 3788.671630859375), (131.04953002929688, 3466.442138671875), (131.30459594726562, 1747.755859375), (131.95170593261719, 1643.89892578125), (140.95201110839844, 2169.365478515625), (148.03929138183594, 2432.751708984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JREJQAWGQCMSIY-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":7.77461457382e-06,"d":"7.77E-06"},"JREJQAWGQCMSIY-UHFFFAOYSA-N",56959,"CHEBI:74737","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74737","A member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group substituents at position 5.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-methyl-1H-pyrazole-5-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N",0,1,0,643158,"http://pubchem.ncbi.nlm.nih.gov/compound/643158","chebi","1-methyl-1H-pyrazole-5-carboxylic acid///16034-46-1///1-methylpyrazole-5-carboxylic acid///2-Methyl-2H-pyrazole-3-carboxylic acid///2-methylpyrazole-3-carboxylic acid///1H-pyrazole-5-carboxylic acid, 1-methyl-///CHEBI:74737///5-Carboxy-1-methyl-1H-pyrazole///JREJQAWGQCMSIY-UHFFFAOYSA-N///1-Methyl-1H-pyrazole-5-carboxylicacid///2H-Pyrazole-3-carboxylic acid, 2-methyl-///ZERO/005135///ACMC-209dkx///AC1LD6M5///AC1Q40EK///KSC173G6T///SCHEMBL262323///CHEMBL2287221///CTK0H3369///BB_SC-6188///ALBB-000283///ZINC1049740///ANW-21871///BBL001461///MFCD00464253///SBB000007///STK301313///AKOS000301200///1-methyl-1H-pyrazol-5-carboxylic acid///2-Methyl-2H-pyrazole-3-carboxylicacid///AC-7334///AN-3094///CM-1832///CS17278///LS20083///MCULE-2921786113///PB26026///PS-5369///QC-4532///RP00801///TRA0033802///VP20003///1H-Pyrazole-5-carboxylicacid, 1-methyl-///AJ-24813///AK-33521///BAS 00380246///BC649926///HE029053///HE178301///KB-12797///KB-94556///SC-25328///ST005602///SY005770///1-METHYL-5-PYRAZOLECARBOXYLIC ACID///AB0022585///AB1000572///DB-025018///ST2415401///TC-060575///WT-130153///4CH-012464///AM20080432///FT-0601808///M2494///METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID///W3480///EN300-31077///C-8138///M80042///I04-0391///InChI=1/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9",null,56959,"CHEBI:74737","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74737","A member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group substituents at position 5.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-methyl-1H-pyrazole-5-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N",0,1,0,643158,"http://pubchem.ncbi.nlm.nih.gov/compound/643158","chebi","1-methyl-1H-pyrazole-5-carboxylic acid///16034-46-1///1-methylpyrazole-5-carboxylic acid///2-Methyl-2H-pyrazole-3-carboxylic acid///2-methylpyrazole-3-carboxylic acid///1H-pyrazole-5-carboxylic acid, 1-methyl-///CHEBI:74737///5-Carboxy-1-methyl-1H-pyrazole///JREJQAWGQCMSIY-UHFFFAOYSA-N///1-Methyl-1H-pyrazole-5-carboxylicacid///2H-Pyrazole-3-carboxylic acid, 2-methyl-///ZERO/005135///ACMC-209dkx///AC1LD6M5///AC1Q40EK///KSC173G6T///SCHEMBL262323///CHEMBL2287221///CTK0H3369///BB_SC-6188///ALBB-000283///ZINC1049740///ANW-21871///BBL001461///MFCD00464253///SBB000007///STK301313///AKOS000301200///1-methyl-1H-pyrazol-5-carboxylic acid///2-Methyl-2H-pyrazole-3-carboxylicacid///AC-7334///AN-3094///CM-1832///CS17278///LS20083///MCULE-2921786113///PB26026///PS-5369///QC-4532///RP00801///TRA0033802///VP20003///1H-Pyrazole-5-carboxylicacid, 1-methyl-///AJ-24813///AK-33521///BAS 00380246///BC649926///HE029053///HE178301///KB-12797///KB-94556///SC-25328///ST005602///SY005770///1-METHYL-5-PYRAZOLECARBOXYLIC ACID///AB0022585///AB1000572///DB-025018///ST2415401///TC-060575///WT-130153///4CH-012464///AM20080432///FT-0601808///M2494///METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID///W3480///EN300-31077///C-8138///M80042///I04-0391///InChI=1/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.708722,2506803.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.708263397216797, 1336.5623779296875), (51.891101837158203, 1355.9000244140625), (65.039413452148438, 22372.927734375), (67.392524719238281, 1559.81640625), (71.833824157714844, 1792.449462890625), (72.642845153808594, 1511.68212890625), (83.049705505371094, 2862.92578125), (86.006736755371094, 3170.291748046875), (90.586997985839844, 1534.1212158203125), (93.033988952636719, 10813.2314453125), (93.07025146484375, 2354.945068359375), (97.514846801757812, 3392.48876953125), (103.05397796630859, 1730.3095703125), (105.06987762451172, 1938.5911865234375), (113.75131988525391, 1791.798583984375), (118.22714233398438, 1462.2340087890625), (121.02886199951172, 74436.625), (121.03885650634766, 6399.7666015625), (121.06491851806641, 3788.671630859375), (131.04953002929688, 3466.442138671875), (131.30459594726562, 1747.755859375), (131.95170593261719, 1643.89892578125), (140.95201110839844, 2169.365478515625), (148.03929138183594, 2432.751708984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RWQNBRDOKXIBIV-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":7.7746470037e-05,"d":"7.77E-05"},"RWQNBRDOKXIBIV-UHFFFAOYSA-N",110500,"CHEBI:17821","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17821","A pyrimidine nucleobase that is uracil in which the hydrogen at position 5 is replaced by a methyl group.","C5H6N2O2","HMDB00262","http://www.hmdb.ca/metabolites/HMDB00262",null,"InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N",null,"C00178","http://www.genome.jp/dbget-bin/www_bget?C00178",null,null,"THYMINE",126.042927432,"thymine","InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N",0,1,0,1135,"http://pubchem.ncbi.nlm.nih.gov/compound/1135","chebi///msmls///wikidata///metacyc///hmdb","thymine///5-methyluracil///65-71-4///Thymin///2,4-Dihydroxy-5-methylpyrimidine///2,4(1H,3H)-Pyrimidinedione, 5-methyl-///5-methylpyrimidine-2,4(1H,3H)-dione///5-methyl-2,4(1H,3H)-pyrimidinedione///Thymin (purine base)///5-Methyl Uracil///5-Methylpyrimidine-2,4-dione///5-Methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione///5-methyl-1H-pyrimidine-2,4-dione///CCRIS 5584///CHEBI:17821///5-Methyl-2,4-dihydroxypyrimidine///NSC14705///CHEMBL993///4-Hydroxy-5-methylpyrimidin-2(1H)-one///AI3-25479///RWQNBRDOKXIBIV-UHFFFAOYSA-N///EINECS 200-616-1///NSC 14705///3059-73-2///5-methyl-1,3-dihydropyrimidine-2,4-dione///Thymine-t///5-methyl-uracil///Thymine (VAN)///(3H)Methylthymidine///Methyl-3H thymidine///Thymine (8CI)///PubChem9313///Thymine-2-14C///AC1L1ASZ///5-methy uracil(Thymine)///UNII-QR26YLT7LT///ACMC-1BI1O///QR26YLT7LT///Epitope ID:167476///Thymine (VAN) (8CI)///AC1Q2QH4///SCHEMBL5235///DSSTox_CID_30914///DSSTox_GSID_52342///5-methylpyrimidine-2,4-diol///KSC492E2J///T0376_SIGMA///T0895_SIGMA///T1033_SIGMA///T9019_SIGMA",null,110500,"CHEBI:17821","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17821","A pyrimidine nucleobase that is uracil in which the hydrogen at position 5 is replaced by a methyl group.","C5H6N2O2","HMDB00262","http://www.hmdb.ca/metabolites/HMDB00262",null,"InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N",null,"C00178","http://www.genome.jp/dbget-bin/www_bget?C00178",null,null,"THYMINE",126.042927432,"thymine","InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N",0,1,0,1135,"http://pubchem.ncbi.nlm.nih.gov/compound/1135","chebi///msmls///wikidata///metacyc///hmdb","thymine///5-methyluracil///65-71-4///Thymin///2,4-Dihydroxy-5-methylpyrimidine///2,4(1H,3H)-Pyrimidinedione, 5-methyl-///5-methylpyrimidine-2,4(1H,3H)-dione///5-methyl-2,4(1H,3H)-pyrimidinedione///Thymin (purine base)///5-Methyl Uracil///5-Methylpyrimidine-2,4-dione///5-Methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione///5-methyl-1H-pyrimidine-2,4-dione///CCRIS 5584///CHEBI:17821///5-Methyl-2,4-dihydroxypyrimidine///NSC14705///CHEMBL993///4-Hydroxy-5-methylpyrimidin-2(1H)-one///AI3-25479///RWQNBRDOKXIBIV-UHFFFAOYSA-N///EINECS 200-616-1///NSC 14705///3059-73-2///5-methyl-1,3-dihydropyrimidine-2,4-dione///Thymine-t///5-methyl-uracil///Thymine (VAN)///(3H)Methylthymidine///Methyl-3H thymidine///Thymine (8CI)///PubChem9313///Thymine-2-14C///AC1L1ASZ///5-methy uracil(Thymine)///UNII-QR26YLT7LT///ACMC-1BI1O///QR26YLT7LT///Epitope ID:167476///Thymine (VAN) (8CI)///AC1Q2QH4///SCHEMBL5235///DSSTox_CID_30914///DSSTox_GSID_52342///5-methylpyrimidine-2,4-diol///KSC492E2J///T0376_SIGMA///T0895_SIGMA///T1033_SIGMA///T9019_SIGMA",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.708722,2506803.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.708263397216797, 1336.5623779296875), (51.891101837158203, 1355.9000244140625), (65.039413452148438, 22372.927734375), (67.392524719238281, 1559.81640625), (71.833824157714844, 1792.449462890625), (72.642845153808594, 1511.68212890625), (83.049705505371094, 2862.92578125), (86.006736755371094, 3170.291748046875), (90.586997985839844, 1534.1212158203125), (93.033988952636719, 10813.2314453125), (93.07025146484375, 2354.945068359375), (97.514846801757812, 3392.48876953125), (103.05397796630859, 1730.3095703125), (105.06987762451172, 1938.5911865234375), (113.75131988525391, 1791.798583984375), (118.22714233398438, 1462.2340087890625), (121.02886199951172, 74436.625), (121.03885650634766, 6399.7666015625), (121.06491851806641, 3788.671630859375), (131.04953002929688, 3466.442138671875), (131.30459594726562, 1747.755859375), (131.95170593261719, 1643.89892578125), (140.95201110839844, 2169.365478515625), (148.03929138183594, 2432.751708984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FNHVVMJBCILJGA-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.06687325609E-4,"FNHVVMJBCILJGA-UHFFFAOYSA-N",29911,"CHEBI:74740","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74740","A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 4 and 3 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-METHYLPYRAZOLE-3-CARBOXYLIC ACID","InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N",0,1,0,5324580,"http://pubchem.ncbi.nlm.nih.gov/compound/5324580","chebi","4-METHYLPYRAZOLE-3-CARBOXYLIC ACID///82231-51-4///4-methyl-1H-pyrazole-3-carboxylic acid///4-methyl-2H-pyrazole-3-carboxylic Acid///4-methyl-1H-pyrazole-5-carboxylic acid///1H-Pyrazole-3-carboxylic acid, 4-methyl-///PubChem19201///ACMC-209pnu///AC1NT5BU///SCHEMBL950861///CHEBI:74740///CTK2I6718///FNHVVMJBCILJGA-UHFFFAOYSA-N///6212AJ///ANW-37528///KM2110///ZINC26898508///AKOS006375426///AKOS022667856///TRA0032746///4-METHYLPYRAZOLE-5-CARBOXYLICACID///AJ-83193///AK-83318///HE029057///HE142574///SC-52505///SY008321///4-METHYLPYRAZOLE-5-CARBOXYLIC ACID///AB1001096///DB-075825///KB-242846///TC-126273///InChI=1/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9",null,29911,"CHEBI:74740","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74740","A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 4 and 3 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-METHYLPYRAZOLE-3-CARBOXYLIC ACID","InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N",0,1,0,5324580,"http://pubchem.ncbi.nlm.nih.gov/compound/5324580","chebi","4-METHYLPYRAZOLE-3-CARBOXYLIC ACID///82231-51-4///4-methyl-1H-pyrazole-3-carboxylic acid///4-methyl-2H-pyrazole-3-carboxylic Acid///4-methyl-1H-pyrazole-5-carboxylic acid///1H-Pyrazole-3-carboxylic acid, 4-methyl-///PubChem19201///ACMC-209pnu///AC1NT5BU///SCHEMBL950861///CHEBI:74740///CTK2I6718///FNHVVMJBCILJGA-UHFFFAOYSA-N///6212AJ///ANW-37528///KM2110///ZINC26898508///AKOS006375426///AKOS022667856///TRA0032746///4-METHYLPYRAZOLE-5-CARBOXYLICACID///AJ-83193///AK-83318///HE029057///HE142574///SC-52505///SY008321///4-METHYLPYRAZOLE-5-CARBOXYLIC ACID///AB1001096///DB-075825///KB-242846///TC-126273///InChI=1/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.708722,2506803.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.708263397216797, 1336.5623779296875), (51.891101837158203, 1355.9000244140625), (65.039413452148438, 22372.927734375), (67.392524719238281, 1559.81640625), (71.833824157714844, 1792.449462890625), (72.642845153808594, 1511.68212890625), (83.049705505371094, 2862.92578125), (86.006736755371094, 3170.291748046875), (90.586997985839844, 1534.1212158203125), (93.033988952636719, 10813.2314453125), (93.07025146484375, 2354.945068359375), (97.514846801757812, 3392.48876953125), (103.05397796630859, 1730.3095703125), (105.06987762451172, 1938.5911865234375), (113.75131988525391, 1791.798583984375), (118.22714233398438, 1462.2340087890625), (121.02886199951172, 74436.625), (121.03885650634766, 6399.7666015625), (121.06491851806641, 3788.671630859375), (131.04953002929688, 3466.442138671875), (131.30459594726562, 1747.755859375), (131.95170593261719, 1643.89892578125), (140.95201110839844, 2169.365478515625), (148.03929138183594, 2432.751708984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HLYYXPDTFLUERX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":7.83446054926e-05,"d":"7.83E-05"},"HLYYXPDTFLUERX-UHFFFAOYSA-N",42694,"CHEBI:74742","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74742","A member of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 3 and 4 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"3-Methyl-1H-pyrazole-4-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N",0,1,0,557600,"http://pubchem.ncbi.nlm.nih.gov/compound/557600","chebi","3-Methyl-1H-pyrazole-4-carboxylic acid///40704-11-8///5-methyl-1H-pyrazole-4-carboxylic acid///3-Methylpyrazole-4-carboxylic acid///1035225-22-9///HLYYXPDTFLUERX-UHFFFAOYSA-N///3-methyl-pyrazole-4-carboxylic acid///3-methyl-2H-pyrazole-4-carboxylic acid///ZERO/005275///AC1LBGKW///AC1Q2ETV///AC1Q2Q5C///AC1Q5UC6///KSC235M6H///SCHEMBL263529///644919_ALDRICH///CHEBI:74742///CTK1D5663///CTK8B7521///BB_SC-6431///BB_SC-7363///5-Methylpyrazole-4-carboxylic acid///ALBB-005391///ZINC8700060///ANW-48874///ANW-57560///AR-1F4574///BBL011874///MFCD00608153///SBB013290///STK500937///AKOS000111464///AKOS000263856///AKOS025394089///AB06539///CS18295///MCULE-3024852965///RP19616///RP19679///1H-Pyrazole-4-carboxylicacid, 3-methyl-///AJ-58330///AJ-70859///AK-39586///AK-76108///BAS 10143383///BR-39586///HE021541///HE147644///KB-32683///KB-99214///SC-53982///SY013801///TS-01652///1H-Pyrazole-4-carboxylic acid, 3-methyl-///3-Methyl-1H-pyrazole-4-carboxylic acid #///AB0024785///ST2417785///ST4113240///TC-146305///TL8002957///TR-032273///4CH-012985///BB 0216334///BB 0237696///FT-0677171///W6126///3-METHYL-1H-PYRAZOLE-4-CARBOXYLICACID///EN300-27672///L-3600///S-4450///A825247///A1-00168///I04-4607///T6980951///F3379-1064",null,42694,"CHEBI:74742","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74742","A member of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 3 and 4 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"3-Methyl-1H-pyrazole-4-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N",0,1,0,557600,"http://pubchem.ncbi.nlm.nih.gov/compound/557600","chebi","3-Methyl-1H-pyrazole-4-carboxylic acid///40704-11-8///5-methyl-1H-pyrazole-4-carboxylic acid///3-Methylpyrazole-4-carboxylic acid///1035225-22-9///HLYYXPDTFLUERX-UHFFFAOYSA-N///3-methyl-pyrazole-4-carboxylic acid///3-methyl-2H-pyrazole-4-carboxylic acid///ZERO/005275///AC1LBGKW///AC1Q2ETV///AC1Q2Q5C///AC1Q5UC6///KSC235M6H///SCHEMBL263529///644919_ALDRICH///CHEBI:74742///CTK1D5663///CTK8B7521///BB_SC-6431///BB_SC-7363///5-Methylpyrazole-4-carboxylic acid///ALBB-005391///ZINC8700060///ANW-48874///ANW-57560///AR-1F4574///BBL011874///MFCD00608153///SBB013290///STK500937///AKOS000111464///AKOS000263856///AKOS025394089///AB06539///CS18295///MCULE-3024852965///RP19616///RP19679///1H-Pyrazole-4-carboxylicacid, 3-methyl-///AJ-58330///AJ-70859///AK-39586///AK-76108///BAS 10143383///BR-39586///HE021541///HE147644///KB-32683///KB-99214///SC-53982///SY013801///TS-01652///1H-Pyrazole-4-carboxylic acid, 3-methyl-///3-Methyl-1H-pyrazole-4-carboxylic acid #///AB0024785///ST2417785///ST4113240///TC-146305///TL8002957///TR-032273///4CH-012985///BB 0216334///BB 0237696///FT-0677171///W6126///3-METHYL-1H-PYRAZOLE-4-CARBOXYLICACID///EN300-27672///L-3600///S-4450///A825247///A1-00168///I04-4607///T6980951///F3379-1064",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.708722,2506803.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.708263397216797, 1336.5623779296875), (51.891101837158203, 1355.9000244140625), (65.039413452148438, 22372.927734375), (67.392524719238281, 1559.81640625), (71.833824157714844, 1792.449462890625), (72.642845153808594, 1511.68212890625), (83.049705505371094, 2862.92578125), (86.006736755371094, 3170.291748046875), (90.586997985839844, 1534.1212158203125), (93.033988952636719, 10813.2314453125), (93.07025146484375, 2354.945068359375), (97.514846801757812, 3392.48876953125), (103.05397796630859, 1730.3095703125), (105.06987762451172, 1938.5911865234375), (113.75131988525391, 1791.798583984375), (118.22714233398438, 1462.2340087890625), (121.02886199951172, 74436.625), (121.03885650634766, 6399.7666015625), (121.06491851806641, 3788.671630859375), (131.04953002929688, 3466.442138671875), (131.30459594726562, 1747.755859375), (131.95170593261719, 1643.89892578125), (140.95201110839844, 2169.365478515625), (148.03929138183594, 2432.751708984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XBCXJKGHPABGSD-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":7.77461457382e-06,"d":"7.77E-06"},"XBCXJKGHPABGSD-UHFFFAOYSA-N",139170,"CHEBI:69445","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69445","A pyrimidone that is uracil with a methyl group substituent at position 1.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-METHYLURACIL","InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N",0,1,0,12009,"http://pubchem.ncbi.nlm.nih.gov/compound/12009","chebi","1-METHYLURACIL///615-77-0///1-Methyl-2,4(1H,3H)-pyrimidinedione///1-methylpyrimidine-2,4(1H,3H)-dione///1-methylpyrimidine-2,4-dione///Uracil, 1-methyl-///2,4(1H,3H)-Pyrimidinedione, 1-methyl-///XBCXJKGHPABGSD-UHFFFAOYSA-N///NSC44432///NSC 44432///27942-00-3///ST51038140///AC1L1YN3///AC1Q3YW3///SCHEMBL35355///Uracil, 1-methyl- (8CI)///293768_ALDRICH///SCHEMBL12677264///CHEBI:69445///CTK4G0503///HMS1741M02///ZINC409298///1-methyl-1h-pyrimidine-2,4-dione///2,3H)-Pyrimidinedione, 1-methyl-///GEO-01979///NSC-44432///ZINC00409298///2,4(1H,3H)-Pyrimidinedione,methyl-///AKOS001204335///MCULE-4954410074///VP50016///AK307490///AN-46578///HC210055///HE000443///HE177918///HE177919///SC-69827///ZB013928///1-Methyl-2,4(1H,3H)-pyrimidinedione #///1-methyl-1,3-dihydropyrimidine-2,4-dione///AB0113765///DB-053936///KB-160013///FT-0608099///EN300-23560///W-6320///2,4(1H,3H)-Pyrimidinedione, 1-methyl- (9CI)///A833314///I03-1542",null,139170,"CHEBI:69445","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69445","A pyrimidone that is uracil with a methyl group substituent at position 1.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-METHYLURACIL","InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N",0,1,0,12009,"http://pubchem.ncbi.nlm.nih.gov/compound/12009","chebi","1-METHYLURACIL///615-77-0///1-Methyl-2,4(1H,3H)-pyrimidinedione///1-methylpyrimidine-2,4(1H,3H)-dione///1-methylpyrimidine-2,4-dione///Uracil, 1-methyl-///2,4(1H,3H)-Pyrimidinedione, 1-methyl-///XBCXJKGHPABGSD-UHFFFAOYSA-N///NSC44432///NSC 44432///27942-00-3///ST51038140///AC1L1YN3///AC1Q3YW3///SCHEMBL35355///Uracil, 1-methyl- (8CI)///293768_ALDRICH///SCHEMBL12677264///CHEBI:69445///CTK4G0503///HMS1741M02///ZINC409298///1-methyl-1h-pyrimidine-2,4-dione///2,3H)-Pyrimidinedione, 1-methyl-///GEO-01979///NSC-44432///ZINC00409298///2,4(1H,3H)-Pyrimidinedione,methyl-///AKOS001204335///MCULE-4954410074///VP50016///AK307490///AN-46578///HC210055///HE000443///HE177918///HE177919///SC-69827///ZB013928///1-Methyl-2,4(1H,3H)-pyrimidinedione #///1-methyl-1,3-dihydropyrimidine-2,4-dione///AB0113765///DB-053936///KB-160013///FT-0608099///EN300-23560///W-6320///2,4(1H,3H)-Pyrimidinedione, 1-methyl- (9CI)///A833314///I03-1542",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.708722,2506803.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.708263397216797, 1336.5623779296875), (51.891101837158203, 1355.9000244140625), (65.039413452148438, 22372.927734375), (67.392524719238281, 1559.81640625), (71.833824157714844, 1792.449462890625), (72.642845153808594, 1511.68212890625), (83.049705505371094, 2862.92578125), (86.006736755371094, 3170.291748046875), (90.586997985839844, 1534.1212158203125), (93.033988952636719, 10813.2314453125), (93.07025146484375, 2354.945068359375), (97.514846801757812, 3392.48876953125), (103.05397796630859, 1730.3095703125), (105.06987762451172, 1938.5911865234375), (113.75131988525391, 1791.798583984375), (118.22714233398438, 1462.2340087890625), (121.02886199951172, 74436.625), (121.03885650634766, 6399.7666015625), (121.06491851806641, 3788.671630859375), (131.04953002929688, 3466.442138671875), (131.30459594726562, 1747.755859375), (131.95170593261719, 1643.89892578125), (140.95201110839844, 2169.365478515625), (148.03929138183594, 2432.751708984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QAVYOWFNXMHVEL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000172680993621,"QAVYOWFNXMHVEL-UHFFFAOYSA-N",242,{"$nulls":3},"C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methylpyridazine-3,6-diol","InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N",0,1,0,79826,"http://pubchem.ncbi.nlm.nih.gov/compound/79826","MetAtlas","4-Methylpyridazine-3,6-diol///3,6-Dihydroxy-4-methylpyridazine///5754-18-7///4-Methyl-3,6-pyridazinediol///1,2-Dihydro-4-methyl-3,6-pyridazinedione///4-methyl-1,2-dihydropyridazine-3,6-dione///QAVYOWFNXMHVEL-UHFFFAOYSA-N///STK359432///4-Methyl-1,2-dihydro-pyridazine-3,6-dione///3,6-Pyridazinedione, 1,2-dihydro-4-methyl-///AC-907/30003041///3, 1,2-dihydro-4-methyl-///2-Butenedioic acid, cyclic hydrazide, (Z)-///NSC58527///ACMC-1AQJA///4-Methylmaleic hydrazide///AC1Q6CEH///Methylmaleic Acid Hydrazide///KSC495K0D///SCHEMBL344367///668141_ALDRICH///AC1L2Y86///SCHEMBL10722226///4-Methyl-3,6-pyridazinediol #///CTK3J5501///CTK8E1622///EBD27509///NSC48830///ZINC8616895///EINECS 227-276-7///ANW-45101///AR-1G3815///GEO-01105///NSC-48830///NSC-58527///RW2867///SBB079260///AKOS003397543///AKOS005258366///Pyridazine, 3,6-dihydroxy-4-methyl-///CD-1614///MCULE-6634066970///NE10852///PB15638///QC-2523///4-METHYL-3,6-DIHYDROXYPYRIDAZINE///AJ-57772///AK-59829///HE019858///HE130649///KB-28925///KB-98257///SY020308///AB0009648///AB1011571///AI3-62484///DB-028315///KB-242847///ST2405901///TC-072599///TL8007090///4CH-018250///FT-0688098///M2182///C-8000///W-200440///I14-10641///2-Butenedioic acid, 2-methyl-, cyclic hydrazide, (Z)-",null,242,{"$nulls":3},"C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methylpyridazine-3,6-diol","InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N",0,1,0,79826,"http://pubchem.ncbi.nlm.nih.gov/compound/79826","MetAtlas","4-Methylpyridazine-3,6-diol///3,6-Dihydroxy-4-methylpyridazine///5754-18-7///4-Methyl-3,6-pyridazinediol///1,2-Dihydro-4-methyl-3,6-pyridazinedione///4-methyl-1,2-dihydropyridazine-3,6-dione///QAVYOWFNXMHVEL-UHFFFAOYSA-N///STK359432///4-Methyl-1,2-dihydro-pyridazine-3,6-dione///3,6-Pyridazinedione, 1,2-dihydro-4-methyl-///AC-907/30003041///3, 1,2-dihydro-4-methyl-///2-Butenedioic acid, cyclic hydrazide, (Z)-///NSC58527///ACMC-1AQJA///4-Methylmaleic hydrazide///AC1Q6CEH///Methylmaleic Acid Hydrazide///KSC495K0D///SCHEMBL344367///668141_ALDRICH///AC1L2Y86///SCHEMBL10722226///4-Methyl-3,6-pyridazinediol #///CTK3J5501///CTK8E1622///EBD27509///NSC48830///ZINC8616895///EINECS 227-276-7///ANW-45101///AR-1G3815///GEO-01105///NSC-48830///NSC-58527///RW2867///SBB079260///AKOS003397543///AKOS005258366///Pyridazine, 3,6-dihydroxy-4-methyl-///CD-1614///MCULE-6634066970///NE10852///PB15638///QC-2523///4-METHYL-3,6-DIHYDROXYPYRIDAZINE///AJ-57772///AK-59829///HE019858///HE130649///KB-28925///KB-98257///SY020308///AB0009648///AB1011571///AI3-62484///DB-028315///KB-242847///ST2405901///TC-072599///TL8007090///4CH-018250///FT-0688098///M2182///C-8000///W-200440///I14-10641///2-Butenedioic acid, 2-methyl-, cyclic hydrazide, (Z)-",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.708722,2506803.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.708263397216797, 1336.5623779296875), (51.891101837158203, 1355.9000244140625), (65.039413452148438, 22372.927734375), (67.392524719238281, 1559.81640625), (71.833824157714844, 1792.449462890625), (72.642845153808594, 1511.68212890625), (83.049705505371094, 2862.92578125), (86.006736755371094, 3170.291748046875), (90.586997985839844, 1534.1212158203125), (93.033988952636719, 10813.2314453125), (93.07025146484375, 2354.945068359375), (97.514846801757812, 3392.48876953125), (103.05397796630859, 1730.3095703125), (105.06987762451172, 1938.5911865234375), (113.75131988525391, 1791.798583984375), (118.22714233398438, 1462.2340087890625), (121.02886199951172, 74436.625), (121.03885650634766, 6399.7666015625), (121.06491851806641, 3788.671630859375), (131.04953002929688, 3466.442138671875), (131.30459594726562, 1747.755859375), (131.95170593261719, 1643.89892578125), (140.95201110839844, 2169.365478515625), (148.03929138183594, 2432.751708984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VPLZGVOSFFCKFC-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":7.77461457382e-06,"d":"7.77E-06"},"VPLZGVOSFFCKFC-UHFFFAOYSA-N",129732,"CHEBI:74732","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74732","A pyrimidone that is uracil with a methyl group at position 3.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"3-Methyluracil","InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N",0,1,0,79066,"http://pubchem.ncbi.nlm.nih.gov/compound/79066","chebi///wikidata","3-Methyluracil///3-methylpyrimidine-2,4(1H,3H)-dione///608-34-4///Uracil, methyl-///3-methyl-1H-pyrimidine-2,4-dione///3-MeU///Methyl-2,4(1H,3H)-pyrimidinedione///2,4(1H,3H)-Pyrimidinedione, methyl-///3-methyl-2,4(1H,3H)-pyrimidinedione///2,4(1H,3H)-Pyrimidinedione, 3-methyl-///2(1H)-Pyrimidinone, 6-hydroxy-1-methyl-///AC-907/25014072///3-methyl-1,3-dihydropyrimidine-2,4-dione///3-methyl uracil///[3H]-Methyluracil///AC1L2WKY///AC1Q6CT9///SCHEMBL40761///M6631_SIGMA///SCHEMBL13242249///CHEBI:74732///CTK1I0040///CTK5B2314///2,4-Dihydroxy-3-methylpyrimidine///VPLZGVOSFFCKFC-UHFFFAOYSA-N///NSC45626///ZINC8765763///2,3H)-Pyrimidinedione, 3-methyl-///AR-1F4581///MFCD00038014///NSC 45626///NSC-45626///SBB004255///ZINC08765763///AKOS002304012///AKOS003348643///MCULE-5392412214///2,4(1H,3H)-Pyrimidinedione,3-methyl-///AJ-59255///AK154827///HE029055///HE196640///HE211126///KB-32654///LS-158699///FT-0692244///ST45025089///2,4(1H,3H)-Pyrimidinedione, 3-methyl- (9CI)///W-203272///InChI=1/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9",null,129732,"CHEBI:74732","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74732","A pyrimidone that is uracil with a methyl group at position 3.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"3-Methyluracil","InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N",0,1,0,79066,"http://pubchem.ncbi.nlm.nih.gov/compound/79066","chebi///wikidata","3-Methyluracil///3-methylpyrimidine-2,4(1H,3H)-dione///608-34-4///Uracil, methyl-///3-methyl-1H-pyrimidine-2,4-dione///3-MeU///Methyl-2,4(1H,3H)-pyrimidinedione///2,4(1H,3H)-Pyrimidinedione, methyl-///3-methyl-2,4(1H,3H)-pyrimidinedione///2,4(1H,3H)-Pyrimidinedione, 3-methyl-///2(1H)-Pyrimidinone, 6-hydroxy-1-methyl-///AC-907/25014072///3-methyl-1,3-dihydropyrimidine-2,4-dione///3-methyl uracil///[3H]-Methyluracil///AC1L2WKY///AC1Q6CT9///SCHEMBL40761///M6631_SIGMA///SCHEMBL13242249///CHEBI:74732///CTK1I0040///CTK5B2314///2,4-Dihydroxy-3-methylpyrimidine///VPLZGVOSFFCKFC-UHFFFAOYSA-N///NSC45626///ZINC8765763///2,3H)-Pyrimidinedione, 3-methyl-///AR-1F4581///MFCD00038014///NSC 45626///NSC-45626///SBB004255///ZINC08765763///AKOS002304012///AKOS003348643///MCULE-5392412214///2,4(1H,3H)-Pyrimidinedione,3-methyl-///AJ-59255///AK154827///HE029055///HE196640///HE211126///KB-32654///LS-158699///FT-0692244///ST45025089///2,4(1H,3H)-Pyrimidinedione, 3-methyl- (9CI)///W-203272///InChI=1/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.708722,2506803.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.708263397216797, 1336.5623779296875), (51.891101837158203, 1355.9000244140625), (65.039413452148438, 22372.927734375), (67.392524719238281, 1559.81640625), (71.833824157714844, 1792.449462890625), (72.642845153808594, 1511.68212890625), (83.049705505371094, 2862.92578125), (86.006736755371094, 3170.291748046875), (90.586997985839844, 1534.1212158203125), (93.033988952636719, 10813.2314453125), (93.07025146484375, 2354.945068359375), (97.514846801757812, 3392.48876953125), (103.05397796630859, 1730.3095703125), (105.06987762451172, 1938.5911865234375), (113.75131988525391, 1791.798583984375), (118.22714233398438, 1462.2340087890625), (121.02886199951172, 74436.625), (121.03885650634766, 6399.7666015625), (121.06491851806641, 3788.671630859375), (131.04953002929688, 3466.442138671875), (131.30459594726562, 1747.755859375), (131.95170593261719, 1643.89892578125), (140.95201110839844, 2169.365478515625), (148.03929138183594, 2432.751708984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WSMQKESQZFQMFW-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.06687325609E-4,"WSMQKESQZFQMFW-UHFFFAOYSA-N",136805,"CHEBI:74739","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74739","A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 5 and 3 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"5-Methyl-1H-pyrazole-3-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N",0,1,0,9822,"http://pubchem.ncbi.nlm.nih.gov/compound/9822","chebi","5-Methyl-1H-pyrazole-3-carboxylic acid///402-61-9///3-methyl-1H-pyrazole-5-carboxylic acid///696-22-0///5-METHYLPYRAZOLE-3-CARBOXYLIC ACID///3-Methylpyrazole-5-carboxylic acid///5-Methyl-2H-pyrazole-3-carboxylic acid///5-methylpyrazole-3-carboxylicacid///Pyrazole-3-carboxylic acid, 5-methyl-///1H-Pyrazole-3-carboxylicacid, 5-methyl-///CHEMBL391574///CHEBI:74739///WSMQKESQZFQMFW-UHFFFAOYSA-N///5-Methyl-2H-pyrazole-3-carboxylicacid///BRN 0002906///3-METHYL-1H-PYRAZOLE-5-CARBOXYLICACID///U 19425///F2120-0002///644927_ALDRICH///InChI=1/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9///PubChem7842///AC1L1TWG///AC1Q5UGY///5-methyl-3-carboxyl-pyrazole///KSC236G1N///SCHEMBL220072///AC1Q2H92///ARONIS001555///UNII-U71778T48T///CTK1D6316///CTK8D4155///3-Carboxy-5-methyl-1H-pyrazole///NSC1408///BB_SC-1241///3-Methyl-5-Pyrazolecarboxylic Acid///ACN-P001119///ACT03800///ALBB-006653///NSC-1408///ZINC3982495///ANW-50811///AR-1G0261///BBL008120///BDBM50211362///CL3431///HTS000463///MFCD00090754///MFCD00462235///SBB019482///STK012600",null,136805,"CHEBI:74739","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74739","A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 5 and 3 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"5-Methyl-1H-pyrazole-3-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N",0,1,0,9822,"http://pubchem.ncbi.nlm.nih.gov/compound/9822","chebi","5-Methyl-1H-pyrazole-3-carboxylic acid///402-61-9///3-methyl-1H-pyrazole-5-carboxylic acid///696-22-0///5-METHYLPYRAZOLE-3-CARBOXYLIC ACID///3-Methylpyrazole-5-carboxylic acid///5-Methyl-2H-pyrazole-3-carboxylic acid///5-methylpyrazole-3-carboxylicacid///Pyrazole-3-carboxylic acid, 5-methyl-///1H-Pyrazole-3-carboxylicacid, 5-methyl-///CHEMBL391574///CHEBI:74739///WSMQKESQZFQMFW-UHFFFAOYSA-N///5-Methyl-2H-pyrazole-3-carboxylicacid///BRN 0002906///3-METHYL-1H-PYRAZOLE-5-CARBOXYLICACID///U 19425///F2120-0002///644927_ALDRICH///InChI=1/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9///PubChem7842///AC1L1TWG///AC1Q5UGY///5-methyl-3-carboxyl-pyrazole///KSC236G1N///SCHEMBL220072///AC1Q2H92///ARONIS001555///UNII-U71778T48T///CTK1D6316///CTK8D4155///3-Carboxy-5-methyl-1H-pyrazole///NSC1408///BB_SC-1241///3-Methyl-5-Pyrazolecarboxylic Acid///ACN-P001119///ACT03800///ALBB-006653///NSC-1408///ZINC3982495///ANW-50811///AR-1G0261///BBL008120///BDBM50211362///CL3431///HTS000463///MFCD00090754///MFCD00462235///SBB019482///STK012600",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.708722,2506803.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.708263397216797, 1336.5623779296875), (51.891101837158203, 1355.9000244140625), (65.039413452148438, 22372.927734375), (67.392524719238281, 1559.81640625), (71.833824157714844, 1792.449462890625), (72.642845153808594, 1511.68212890625), (83.049705505371094, 2862.92578125), (86.006736755371094, 3170.291748046875), (90.586997985839844, 1534.1212158203125), (93.033988952636719, 10813.2314453125), (93.07025146484375, 2354.945068359375), (97.514846801757812, 3392.48876953125), (103.05397796630859, 1730.3095703125), (105.06987762451172, 1938.5911865234375), (113.75131988525391, 1791.798583984375), (118.22714233398438, 1462.2340087890625), (121.02886199951172, 74436.625), (121.03885650634766, 6399.7666015625), (121.06491851806641, 3788.671630859375), (131.04953002929688, 3466.442138671875), (131.30459594726562, 1747.755859375), (131.95170593261719, 1643.89892578125), (140.95201110839844, 2169.365478515625), (148.03929138183594, 2432.751708984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YBFIKNNFQIBIQZ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":7.77461457382e-06,"d":"7.77E-06"},"YBFIKNNFQIBIQZ-UHFFFAOYSA-N",145739,"CHEBI:74738","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74738","A member of the class of pyrazoles that is  N-methylpyrazole substituted by a carboxy group at position 3.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-Methyl-1H-pyrazole-3-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N",0,1,0,573176,"http://pubchem.ncbi.nlm.nih.gov/compound/573176","chebi","1-Methyl-1H-pyrazole-3-carboxylic acid///25016-20-0///1-methylpyrazole-3-carboxylic acid///1H-Pyrazole-3-carboxylic acid, 1-methyl-///3-Carboxy-1-methyl-1H-pyrazole///YBFIKNNFQIBIQZ-UHFFFAOYSA-N///n-methylpyrazole-3-carboxylic acid///BAS 10157042///ZERO/005517///zlchem 1152///AC1LCAYY///ACMC-209ggi///AC1Q3YVX///AC1Q5UGS///SCHEMBL263713///CHEBI:74738///CTK1A1356///ZLD0621///BB_SC-6189///ACN-P000886///ACT07621///ALBB-004719///ZINC1088696///ANW-25600///AR-1K7799///BBL013088///MFCD00464254///SBB000008///STK315907///AKOS000304127///CM-1601///CS18190///MCULE-3162926527///PB29090///PS-4011///Pyrazole-3-carboxylic acid, 1-methyl-///RP00803///TRA0078542///1H-Pyrazole-3-carboxylicacid, 1-methyl-///AJ-25015///AK-79303///HE025343///HE178285///KB-12790///SC-48405///ST044226///SY005921///1-Methyl-1h-4-pyrazole-3-carboxylic acid///1-Methyl-1H-pyrazole-3-carboxylic acid #///AB0003905",null,145739,"CHEBI:74738","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74738","A member of the class of pyrazoles that is  N-methylpyrazole substituted by a carboxy group at position 3.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-Methyl-1H-pyrazole-3-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N",0,1,0,573176,"http://pubchem.ncbi.nlm.nih.gov/compound/573176","chebi","1-Methyl-1H-pyrazole-3-carboxylic acid///25016-20-0///1-methylpyrazole-3-carboxylic acid///1H-Pyrazole-3-carboxylic acid, 1-methyl-///3-Carboxy-1-methyl-1H-pyrazole///YBFIKNNFQIBIQZ-UHFFFAOYSA-N///n-methylpyrazole-3-carboxylic acid///BAS 10157042///ZERO/005517///zlchem 1152///AC1LCAYY///ACMC-209ggi///AC1Q3YVX///AC1Q5UGS///SCHEMBL263713///CHEBI:74738///CTK1A1356///ZLD0621///BB_SC-6189///ACN-P000886///ACT07621///ALBB-004719///ZINC1088696///ANW-25600///AR-1K7799///BBL013088///MFCD00464254///SBB000008///STK315907///AKOS000304127///CM-1601///CS18190///MCULE-3162926527///PB29090///PS-4011///Pyrazole-3-carboxylic acid, 1-methyl-///RP00803///TRA0078542///1H-Pyrazole-3-carboxylicacid, 1-methyl-///AJ-25015///AK-79303///HE025343///HE178285///KB-12790///SC-48405///ST044226///SY005921///1-Methyl-1h-4-pyrazole-3-carboxylic acid///1-Methyl-1H-pyrazole-3-carboxylic acid #///AB0003905",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6952743,1766155,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.019023895263672, 1546.0062255859375), (62.057109832763672, 1464.4754638671875), (62.374393463134766, 1382.8978271484375), (64.243728637695312, 1567.3670654296875), (65.039527893066406, 21895.681640625), (65.490203857421875, 1864.3160400390625), (83.049789428710938, 2100.04345703125), (93.034233093261719, 10004.1962890625), (93.070556640625, 2926.952880859375), (107.08618927001953, 2752.157470703125), (111.04462432861328, 2307.385498046875), (113.047119140625, 1821.0633544921875), (121.02901458740234, 68092.234375), (121.03958129882812, 2799.9951171875), (147.31683349609375, 1917.1834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_LGRFSURHDFAFJT-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0142972243588,"LGRFSURHDFAFJT-UHFFFAOYSA-N",67476,"CHEBI:36605","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36605","The cyclic dicarboxylic anhydride that is the anhydride of phthalic acid.","C8H4O3",{"$nulls":3},"InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",{"$nulls":6},148.016043988,"PHTHALIC ANHYDRIDE","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",0,1,0,6811,"http://pubchem.ncbi.nlm.nih.gov/compound/6811","chebi///wikidata","PHTHALIC ANHYDRIDE///Isobenzofuran-1,3-dione///1,3-Isobenzofurandione///85-44-9///1,3-Dioxophthalan///1,3-Phthalandione///2-Benzofuran-1,3-dione///Phthalsaeureanhydrid///Phthalic acid anhydride///o-Phthalic acid anhydride///Phthalandione///Retarder esen///Retarder AK///Retarder PD///Vulkalent B/C///ESEN///1,2-Benzenedicarboxylic acid anhydride///Anidride ftalica///Ftaalzuuranhydride///Ftalowy bezwodnik///Anhydride phtalique///1,2-Benzenedicarboxylic anhydride///Ftalanhydrid///phtalic anhydride///Vulkalent B///NCI-C03601///Wiltrol P///RCRA waste number U190///TGL 6525///Ftalanhydrid [Czech]///CHEBI:36605///Anhydrid kyseliny ftalove///NSC 10431///Ftaalzuuranhydride [Dutch]///RCRA waste no. U190///UNII-UVL263I5BJ///1,3-dihydro-2-benzofuran-1,3-dione///Anidride ftalica [Italian]///Ftalowy bezwodnik [Polish]///Phthalic anhydride (molten)///Anhydride phtalique [French]///Isobenzofuran, 1,3-dihydro-1,3-dioxo-///Phthalsaeureanhydrid [German]///CCRIS 519///1,3-Isobenzofurandione,oxidized///HSDB 4012///Anhydrid kyseliny ftalove [Czech]///LGRFSURHDFAFJT-UHFFFAOYSA-N///EINECS 201-607-5///UN2214",null,67476,"CHEBI:36605","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36605","The cyclic dicarboxylic anhydride that is the anhydride of phthalic acid.","C8H4O3",{"$nulls":3},"InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",{"$nulls":6},148.016043988,"PHTHALIC ANHYDRIDE","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",0,1,0,6811,"http://pubchem.ncbi.nlm.nih.gov/compound/6811","chebi///wikidata","PHTHALIC ANHYDRIDE///Isobenzofuran-1,3-dione///1,3-Isobenzofurandione///85-44-9///1,3-Dioxophthalan///1,3-Phthalandione///2-Benzofuran-1,3-dione///Phthalsaeureanhydrid///Phthalic acid anhydride///o-Phthalic acid anhydride///Phthalandione///Retarder esen///Retarder AK///Retarder PD///Vulkalent B/C///ESEN///1,2-Benzenedicarboxylic acid anhydride///Anidride ftalica///Ftaalzuuranhydride///Ftalowy bezwodnik///Anhydride phtalique///1,2-Benzenedicarboxylic anhydride///Ftalanhydrid///phtalic anhydride///Vulkalent B///NCI-C03601///Wiltrol P///RCRA waste number U190///TGL 6525///Ftalanhydrid [Czech]///CHEBI:36605///Anhydrid kyseliny ftalove///NSC 10431///Ftaalzuuranhydride [Dutch]///RCRA waste no. U190///UNII-UVL263I5BJ///1,3-dihydro-2-benzofuran-1,3-dione///Anidride ftalica [Italian]///Ftalowy bezwodnik [Polish]///Phthalic anhydride (molten)///Anhydride phtalique [French]///Isobenzofuran, 1,3-dihydro-1,3-dioxo-///Phthalsaeureanhydrid [German]///CCRIS 519///1,3-Isobenzofurandione,oxidized///HSDB 4012///Anhydrid kyseliny ftalove [Czech]///LGRFSURHDFAFJT-UHFFFAOYSA-N///EINECS 201-607-5///UN2214",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6952743,1766155,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.019023895263672, 1546.0062255859375), (62.057109832763672, 1464.4754638671875), (62.374393463134766, 1382.8978271484375), (64.243728637695312, 1567.3670654296875), (65.039527893066406, 21895.681640625), (65.490203857421875, 1864.3160400390625), (83.049789428710938, 2100.04345703125), (93.034233093261719, 10004.1962890625), (93.070556640625, 2926.952880859375), (107.08618927001953, 2752.157470703125), (111.04462432861328, 2307.385498046875), (113.047119140625, 1821.0633544921875), (121.02901458740234, 68092.234375), (121.03958129882812, 2799.9951171875), (147.31683349609375, 1917.1834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SXFSQZDSUWACKX-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.03011714725e-05,"d":"3.03E-05"},"SXFSQZDSUWACKX-UHFFFAOYSA-N",117219,"CHEBI:16723///CHEBI:33574","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16723///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33574","A 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase.///The 2-oxo monocarboxylic acid anion derived from 4-methylthio-2-oxobutanoic acid. The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase.","C5H8O3S","HMDB01553","http://www.hmdb.ca/metabolites/HMDB01553",null,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",null,"C01180","http://www.genome.jp/dbget-bin/www_bget?C01180","LMFA01060170","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060170","CPD-479",148.019415116,"4-Methylthio-2-oxobutanoic acid","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",0,1,0,473,"http://pubchem.ncbi.nlm.nih.gov/compound/473","chebi///lipidmaps///metacyc///hmdb","4-Methylthio-2-oxobutanoic acid///4-methylthio-2-oxobutanoate///2-keto-4-methylthiobutyric acid///Methylthiobutyric acid///2-oxo-4-methylthiobutanoate///KMTB///ketomethiobutyric acid///2-oxo-4-methylthiobutanoic acid///583-92-6///alpha-Oxo-gamma-methylthiobutyric acid///4-(Methylsulfanyl)-2-oxobutanoic acid///Butanoic acid, 4-(methylthio)-2-oxo-///4-methylthio-2-ketobutanoate///2-oxo-4-methylthio-butanoic acid///2-oxomethionine///alpha-Oxomethionine///alpha-Ketomethionine///KMT///2-Ketothiomethylbutyric acid///gamma-Methiol-keto-butyric acid///S-Methyl-alpha-ketobutyric acid///2-Oxo-4-thiomethylbutyric acid///4-Methylthio-2-ketobutyric acid///2-Keto-4-methylthiobutanoic acid///4-(Methylthio)-2-oxobutanoic acid///AC1Q5RHU///AC1L19BD///alpha-Keto-methiolbutyric acid///SCHEMBL126896///CHEBI:33574///CTK5A8242///HMDB01553///4-Methylthio-2-ketobutanoic acid///SXFSQZDSUWACKX-UHFFFAOYSA-N///2-oxo-4-(methylthio)butyric acid///4-(Methylthio)-2-oxobutyric acid///BDBM154571///4-Methylmercapto-2-oxobutyric acid///4-methylsulfanyl-2-oxo-butanoicacid///4-methylsulfanyl-2-oxobutanoic acid///ZINC1532883///4-(methylthio)-2-oxo-butanoic acid///AR-1I1082///Butanoic acid, 4-methylthio-2-oxo-///LMFA01060170///UNII-286060413U///4-methylsulfanyl-2-oxo-butanoic acid///AKOS006222790///Butanoic acid,4-(methylthio)-2-oxo-///Butyric acid, 4-(methylthio)-2-oxo-",null,117219,"CHEBI:16723///CHEBI:33574","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16723///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33574","A 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase.///The 2-oxo monocarboxylic acid anion derived from 4-methylthio-2-oxobutanoic acid. The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase.","C5H8O3S","HMDB01553","http://www.hmdb.ca/metabolites/HMDB01553",null,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",null,"C01180","http://www.genome.jp/dbget-bin/www_bget?C01180","LMFA01060170","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060170","CPD-479",148.019415116,"4-Methylthio-2-oxobutanoic acid","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",0,1,0,473,"http://pubchem.ncbi.nlm.nih.gov/compound/473","chebi///lipidmaps///metacyc///hmdb","4-Methylthio-2-oxobutanoic acid///4-methylthio-2-oxobutanoate///2-keto-4-methylthiobutyric acid///Methylthiobutyric acid///2-oxo-4-methylthiobutanoate///KMTB///ketomethiobutyric acid///2-oxo-4-methylthiobutanoic acid///583-92-6///alpha-Oxo-gamma-methylthiobutyric acid///4-(Methylsulfanyl)-2-oxobutanoic acid///Butanoic acid, 4-(methylthio)-2-oxo-///4-methylthio-2-ketobutanoate///2-oxo-4-methylthio-butanoic acid///2-oxomethionine///alpha-Oxomethionine///alpha-Ketomethionine///KMT///2-Ketothiomethylbutyric acid///gamma-Methiol-keto-butyric acid///S-Methyl-alpha-ketobutyric acid///2-Oxo-4-thiomethylbutyric acid///4-Methylthio-2-ketobutyric acid///2-Keto-4-methylthiobutanoic acid///4-(Methylthio)-2-oxobutanoic acid///AC1Q5RHU///AC1L19BD///alpha-Keto-methiolbutyric acid///SCHEMBL126896///CHEBI:33574///CTK5A8242///HMDB01553///4-Methylthio-2-ketobutanoic acid///SXFSQZDSUWACKX-UHFFFAOYSA-N///2-oxo-4-(methylthio)butyric acid///4-(Methylthio)-2-oxobutyric acid///BDBM154571///4-Methylmercapto-2-oxobutyric acid///4-methylsulfanyl-2-oxo-butanoicacid///4-methylsulfanyl-2-oxobutanoic acid///ZINC1532883///4-(methylthio)-2-oxo-butanoic acid///AR-1I1082///Butanoic acid, 4-methylthio-2-oxo-///LMFA01060170///UNII-286060413U///4-methylsulfanyl-2-oxo-butanoic acid///AKOS006222790///Butanoic acid,4-(methylthio)-2-oxo-///Butyric acid, 4-(methylthio)-2-oxo-",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6952743,1766155,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.019023895263672, 1546.0062255859375), (62.057109832763672, 1464.4754638671875), (62.374393463134766, 1382.8978271484375), (64.243728637695312, 1567.3670654296875), (65.039527893066406, 21895.681640625), (65.490203857421875, 1864.3160400390625), (83.049789428710938, 2100.04345703125), (93.034233093261719, 10004.1962890625), (93.070556640625, 2926.952880859375), (107.08618927001953, 2752.157470703125), (111.04462432861328, 2307.385498046875), (113.047119140625, 1821.0633544921875), (121.02901458740234, 68092.234375), (121.03958129882812, 2799.9951171875), (147.31683349609375, 1917.1834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OSOUNOBYRMOXQQ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00275501661392,"OSOUNOBYRMOXQQ-UHFFFAOYSA-N",89864,{"$nulls":3},"C7H7Cl",{"$nulls":3},"InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N",{"$nulls":5},"CPD-10654",126.023627904,"3-Chlorotoluene","InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N","InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N",0,1,0,7931,"http://pubchem.ncbi.nlm.nih.gov/compound/7931","metacyc","3-Chlorotoluene///1-Chloro-3-methylbenzene///M-CHLOROTOLUENE///108-41-8///m-Tolyl chloride///Benzene, 1-chloro-3-methyl-///3-Chloro-1-methylbenzene///Toluene, m-chloro-///1-Methyl-3-chlorobenzene///meta-Chlorotoluene///OSOUNOBYRMOXQQ-UHFFFAOYSA-N///NSC 8767///m-Toluylchloride///PubChem3678///ACMC-1BYRH///AC1L1PVR///TOLUENE,3-CHLORO///1-Chloro-5-methylbenzene///DSSTox_CID_7852///1-chloro-3-methyl-benzene///AC1Q2QN6///3-METHYLCHLOROBENZENE///DSSTox_RID_78590///CHLOROTOLUENE (3-)///DSSTox_GSID_27852///SCHEMBL12595///Toluene, m-chloro- (8CI)///1-chloranyl-3-methyl-benzene///KSC491K8D///UNII-5K8172K9TT///138509_ALDRICH///36696_RIEDEL///PARAGOS 530095///SCHEMBL4699111///CHEMBL1797289///36696_FLUKA///CTK3J1581///NSC8767///5K8172K9TT///METHYL, (3-CHLOROPHENYL)-///NSC-8767///ZINC1648222///EINECS 203-580-5///Tox21_300922///ANW-15939///AR-1F2807///ZINC01648222///AKOS000120610///AS02842///MCULE-9550807032",null,89864,{"$nulls":3},"C7H7Cl",{"$nulls":3},"InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N",{"$nulls":5},"CPD-10654",126.023627904,"3-Chlorotoluene","InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N","InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N",0,1,0,7931,"http://pubchem.ncbi.nlm.nih.gov/compound/7931","metacyc","3-Chlorotoluene///1-Chloro-3-methylbenzene///M-CHLOROTOLUENE///108-41-8///m-Tolyl chloride///Benzene, 1-chloro-3-methyl-///3-Chloro-1-methylbenzene///Toluene, m-chloro-///1-Methyl-3-chlorobenzene///meta-Chlorotoluene///OSOUNOBYRMOXQQ-UHFFFAOYSA-N///NSC 8767///m-Toluylchloride///PubChem3678///ACMC-1BYRH///AC1L1PVR///TOLUENE,3-CHLORO///1-Chloro-5-methylbenzene///DSSTox_CID_7852///1-chloro-3-methyl-benzene///AC1Q2QN6///3-METHYLCHLOROBENZENE///DSSTox_RID_78590///CHLOROTOLUENE (3-)///DSSTox_GSID_27852///SCHEMBL12595///Toluene, m-chloro- (8CI)///1-chloranyl-3-methyl-benzene///KSC491K8D///UNII-5K8172K9TT///138509_ALDRICH///36696_RIEDEL///PARAGOS 530095///SCHEMBL4699111///CHEMBL1797289///36696_FLUKA///CTK3J1581///NSC8767///5K8172K9TT///METHYL, (3-CHLOROPHENYL)-///NSC-8767///ZINC1648222///EINECS 203-580-5///Tox21_300922///ANW-15939///AR-1F2807///ZINC01648222///AKOS000120610///AS02842///MCULE-9550807032",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6952743,1766155,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.019023895263672, 1546.0062255859375), (62.057109832763672, 1464.4754638671875), (62.374393463134766, 1382.8978271484375), (64.243728637695312, 1567.3670654296875), (65.039527893066406, 21895.681640625), (65.490203857421875, 1864.3160400390625), (83.049789428710938, 2100.04345703125), (93.034233093261719, 10004.1962890625), (93.070556640625, 2926.952880859375), (107.08618927001953, 2752.157470703125), (111.04462432861328, 2307.385498046875), (113.047119140625, 1821.0633544921875), (121.02901458740234, 68092.234375), (121.03958129882812, 2799.9951171875), (147.31683349609375, 1917.1834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KCXMKQUNVWSEMD-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00493626563382,"KCXMKQUNVWSEMD-UHFFFAOYSA-N",60115,"CHEBI:615597","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:615597","A member of the class of  benzyl chlorides that is toluene substituted on the alpha-carbon with chlorine.","C7H7Cl","HMDB59882","http://www.hmdb.ca/metabolites/HMDB59882",null,"InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","KCXMKQUNVWSEMD-UHFFFAOYSA-N",null,"C19167","http://www.genome.jp/dbget-bin/www_bget?C19167",{"$nulls":3},126.023627904,"BENZYL CHLORIDE","InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","KCXMKQUNVWSEMD-UHFFFAOYSA-N","InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","KCXMKQUNVWSEMD-UHFFFAOYSA-N",0,1,0,7503,"http://pubchem.ncbi.nlm.nih.gov/compound/7503","chebi///wikidata///hmdb","BENZYL CHLORIDE///(Chloromethyl)benzene///100-44-7///Benzylchloride///Chloromethylbenzene///alpha-Chlorotoluene///Benzene, (chloromethyl)-///Benzylchlorid///Tolyl chloride///Chlorophenylmethane///Chlorure de benzyle///CHLOROTOLUENE///Toluene, ar-chloro-///Benzene, chloromethyl-///benzyl-chloride///NCI-C06360///RCRA waste number P028///chloromethyl-benzene///Oxsol 10///.alpha.-Chlorotoluene///.omega.-Chlorotoluene///Benzile (cloruro di)///Benzyle (chlorure de)///Benzylchlorid [German]///Toluene, alpha-chloro-///NSC 8043///RCRA waste no. P028///Toluene, .alpha.-chloro-///CCRIS 79///Chlorure de benzyle [French]///UNII-83H19HW7K6///HSDB 368///Benzile (cloruro di) [Italian]///Benzyle (chlorure de) [French]///CHEBI:615597///KCXMKQUNVWSEMD-UHFFFAOYSA-N///EINECS 202-853-6///EINECS 246-698-2///SBB040645///UN1738///BRN 0471308///AI3-15518///Benzyl chloride-(ring-13C6)///benzyi chloride///a-Chlorotoluene///omega-Chlorotoluene///alpha-chloro-toluene///Benzile(cloruro di)///Phenylmethyl chloride///Benzyle(chlorure de)///(Chloromethyl)-benzene///1-(chloromethyl)benzene///ACMC-1BSIO///AC1L1OWP///C6H5CH2Cl///DSSTox_CID_153///TOLUENE,ALPHA-CHLORO///AC1Q3U1S///AC1Q3U9J///SCHEMBL7413///WLN: G1R///DSSTox_RID_75405///DSSTox_GSID_20153///Benzyl chloride, unstabilized///METHYL, CHLOROPHENYL-///KSC163A7T///63868_ALDRICH///185558_ALDRICH///643661_ALDRICH///Benzene, (chloromethyl)- (VA///CHEMBL498878///63861_FLUKA///63862_FLUKA///63868_FLUKA///NSC8043///83H19HW7K6///NSC-8043///ZINC1586371///Tox21_200266///ANW-42399///AR-1H9678///LS-305///ZINC01586371///AKOS000118784///Benzyl chloride [UN1738] [Poison]///MCULE-5056501597///RP19719///TRA0066090///UN 1738///Benzyl chloride [UN1738]  [Poison]///NCGC00090818-01///NCGC00090818-02///NCGC00257820-01///AJ-27548///AK110173///BC210975///CAS-100-44-7///CJ-05522///CJ-25238///OR000552///OR252253///OR252254///OR252255///OR259267///SC-19574///DB-058434///KB-200535///LS-154029///B0412///FT-0622815///ST24026336///ST50214092///C19167///29457-EP2272817A1///29457-EP2277878A1///29457-EP2284157A1///29457-EP2298746A1///29457-EP2305668A1///29457-EP2308875A1///29457-EP2311825A1///29457-EP2311842A2///29457-EP2371831A1///41092-EP2298734A2///41092-EP2305668A1///41092-EP2308873A1///41092-EP2311831A1///108795-EP2284166A1///108795-EP2298762A2///108795-EP2298769A1///4-05-00-00809 (Beilstein Handbook Reference)///3B4-0906///I01-4511///Q-200697///F2190-0251///Benzyl chloride, unstabilized [UN1738]  [Poison, Corrosive]///Benzyl chloride, unstabilized [UN1738] [Poison, Corrosive]///InChI=1/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H///27987-13-9///9CL",null,60115,"CHEBI:615597","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:615597","A member of the class of  benzyl chlorides that is toluene substituted on the alpha-carbon with chlorine.","C7H7Cl","HMDB59882","http://www.hmdb.ca/metabolites/HMDB59882",null,"InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","KCXMKQUNVWSEMD-UHFFFAOYSA-N",null,"C19167","http://www.genome.jp/dbget-bin/www_bget?C19167",{"$nulls":3},126.023627904,"BENZYL CHLORIDE","InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","KCXMKQUNVWSEMD-UHFFFAOYSA-N","InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","KCXMKQUNVWSEMD-UHFFFAOYSA-N",0,1,0,7503,"http://pubchem.ncbi.nlm.nih.gov/compound/7503","chebi///wikidata///hmdb","BENZYL CHLORIDE///(Chloromethyl)benzene///100-44-7///Benzylchloride///Chloromethylbenzene///alpha-Chlorotoluene///Benzene, (chloromethyl)-///Benzylchlorid///Tolyl chloride///Chlorophenylmethane///Chlorure de benzyle///CHLOROTOLUENE///Toluene, ar-chloro-///Benzene, chloromethyl-///benzyl-chloride///NCI-C06360///RCRA waste number P028///chloromethyl-benzene///Oxsol 10///.alpha.-Chlorotoluene///.omega.-Chlorotoluene///Benzile (cloruro di)///Benzyle (chlorure de)///Benzylchlorid [German]///Toluene, alpha-chloro-///NSC 8043///RCRA waste no. P028///Toluene, .alpha.-chloro-///CCRIS 79///Chlorure de benzyle [French]///UNII-83H19HW7K6///HSDB 368///Benzile (cloruro di) [Italian]///Benzyle (chlorure de) [French]///CHEBI:615597///KCXMKQUNVWSEMD-UHFFFAOYSA-N///EINECS 202-853-6///EINECS 246-698-2///SBB040645///UN1738///BRN 0471308///AI3-15518///Benzyl chloride-(ring-13C6)///benzyi chloride///a-Chlorotoluene///omega-Chlorotoluene///alpha-chloro-toluene///Benzile(cloruro di)///Phenylmethyl chloride///Benzyle(chlorure de)///(Chloromethyl)-benzene///1-(chloromethyl)benzene///ACMC-1BSIO///AC1L1OWP///C6H5CH2Cl///DSSTox_CID_153///TOLUENE,ALPHA-CHLORO///AC1Q3U1S///AC1Q3U9J///SCHEMBL7413///WLN: G1R///DSSTox_RID_75405///DSSTox_GSID_20153///Benzyl chloride, unstabilized///METHYL, CHLOROPHENYL-///KSC163A7T///63868_ALDRICH///185558_ALDRICH///643661_ALDRICH///Benzene, (chloromethyl)- (VA///CHEMBL498878///63861_FLUKA///63862_FLUKA///63868_FLUKA///NSC8043///83H19HW7K6///NSC-8043///ZINC1586371///Tox21_200266///ANW-42399///AR-1H9678///LS-305///ZINC01586371///AKOS000118784///Benzyl chloride [UN1738] [Poison]///MCULE-5056501597///RP19719///TRA0066090///UN 1738///Benzyl chloride [UN1738]  [Poison]///NCGC00090818-01///NCGC00090818-02///NCGC00257820-01///AJ-27548///AK110173///BC210975///CAS-100-44-7///CJ-05522///CJ-25238///OR000552///OR252253///OR252254///OR252255///OR259267///SC-19574///DB-058434///KB-200535///LS-154029///B0412///FT-0622815///ST24026336///ST50214092///C19167///29457-EP2272817A1///29457-EP2277878A1///29457-EP2284157A1///29457-EP2298746A1///29457-EP2305668A1///29457-EP2308875A1///29457-EP2311825A1///29457-EP2311842A2///29457-EP2371831A1///41092-EP2298734A2///41092-EP2305668A1///41092-EP2308873A1///41092-EP2311831A1///108795-EP2284166A1///108795-EP2298762A2///108795-EP2298769A1///4-05-00-00809 (Beilstein Handbook Reference)///3B4-0906///I01-4511///Q-200697///F2190-0251///Benzyl chloride, unstabilized [UN1738]  [Poison, Corrosive]///Benzyl chloride, unstabilized [UN1738] [Poison, Corrosive]///InChI=1/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H///27987-13-9///9CL",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6952743,1766155,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.019023895263672, 1546.0062255859375), (62.057109832763672, 1464.4754638671875), (62.374393463134766, 1382.8978271484375), (64.243728637695312, 1567.3670654296875), (65.039527893066406, 21895.681640625), (65.490203857421875, 1864.3160400390625), (83.049789428710938, 2100.04345703125), (93.034233093261719, 10004.1962890625), (93.070556640625, 2926.952880859375), (107.08618927001953, 2752.157470703125), (111.04462432861328, 2307.385498046875), (113.047119140625, 1821.0633544921875), (121.02901458740234, 68092.234375), (121.03958129882812, 2799.9951171875), (147.31683349609375, 1917.1834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NPDACUSDTOMAMK-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00275501661392,"NPDACUSDTOMAMK-UHFFFAOYSA-N",82663,"CHEBI:34401","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34401",null,"C7H7Cl",{"$nulls":3},"InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3","NPDACUSDTOMAMK-UHFFFAOYSA-N",null,"C14451","http://www.genome.jp/dbget-bin/www_bget?C14451",null,null,"CPD-7697",126.023627904,"4-Chlorotoluene","InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3","NPDACUSDTOMAMK-UHFFFAOYSA-N","InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3","NPDACUSDTOMAMK-UHFFFAOYSA-N",0,1,0,7810,"http://pubchem.ncbi.nlm.nih.gov/compound/7810","chebi///metacyc","4-Chlorotoluene///1-Chloro-4-methylbenzene///106-43-4///P-CHLOROTOLUENE///p-Tolyl chloride///Benzene, 1-chloro-4-methyl-///Toluene, p-chloro-///1-Methyl-4-chlorobenzene///4-Chloro-1-methylbenzene///para-Chlorotoluene///NSC 404114///CCRIS 6000///CHEBI:34401///HSDB 1343///NPDACUSDTOMAMK-UHFFFAOYSA-N///EINECS 203-397-0///SBB040887///AI3-16045///DSSTox_CID_4814///DSSTox_RID_77540///DSSTox_GSID_24814///CAS-106-43-4///parachloro toluene///4-tolyl chloride///4-methylchlorobenzene///4-methylphenylchloride///4-methyl-chlorobenzene///4-methylphenyl chloride///PubChem19750///AC1L1PLO///AC1Q2QSP///TOLUENE,4-CHLORO///1-chloro-4-methyl-benzene///WLN: GR D1///SCHEMBL12679///KSC175Q2D///47798_SUPELCO///BIDD:ER0277///UNII-Q8R236H42N///111929_ALDRICH///36697_RIEDEL///CHEMBL1797268///26550_FLUKA///36697_FLUKA///CTK0H5821///Q8R236H42N///ZINC1596323///Tox21_201408///Tox21_300346///ANW-15347",null,82663,"CHEBI:34401","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34401",null,"C7H7Cl",{"$nulls":3},"InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3","NPDACUSDTOMAMK-UHFFFAOYSA-N",null,"C14451","http://www.genome.jp/dbget-bin/www_bget?C14451",null,null,"CPD-7697",126.023627904,"4-Chlorotoluene","InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3","NPDACUSDTOMAMK-UHFFFAOYSA-N","InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3","NPDACUSDTOMAMK-UHFFFAOYSA-N",0,1,0,7810,"http://pubchem.ncbi.nlm.nih.gov/compound/7810","chebi///metacyc","4-Chlorotoluene///1-Chloro-4-methylbenzene///106-43-4///P-CHLOROTOLUENE///p-Tolyl chloride///Benzene, 1-chloro-4-methyl-///Toluene, p-chloro-///1-Methyl-4-chlorobenzene///4-Chloro-1-methylbenzene///para-Chlorotoluene///NSC 404114///CCRIS 6000///CHEBI:34401///HSDB 1343///NPDACUSDTOMAMK-UHFFFAOYSA-N///EINECS 203-397-0///SBB040887///AI3-16045///DSSTox_CID_4814///DSSTox_RID_77540///DSSTox_GSID_24814///CAS-106-43-4///parachloro toluene///4-tolyl chloride///4-methylchlorobenzene///4-methylphenylchloride///4-methyl-chlorobenzene///4-methylphenyl chloride///PubChem19750///AC1L1PLO///AC1Q2QSP///TOLUENE,4-CHLORO///1-chloro-4-methyl-benzene///WLN: GR D1///SCHEMBL12679///KSC175Q2D///47798_SUPELCO///BIDD:ER0277///UNII-Q8R236H42N///111929_ALDRICH///36697_RIEDEL///CHEMBL1797268///26550_FLUKA///36697_FLUKA///CTK0H5821///Q8R236H42N///ZINC1596323///Tox21_201408///Tox21_300346///ANW-15347",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6952743,1766155,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.019023895263672, 1546.0062255859375), (62.057109832763672, 1464.4754638671875), (62.374393463134766, 1382.8978271484375), (64.243728637695312, 1567.3670654296875), (65.039527893066406, 21895.681640625), (65.490203857421875, 1864.3160400390625), (83.049789428710938, 2100.04345703125), (93.034233093261719, 10004.1962890625), (93.070556640625, 2926.952880859375), (107.08618927001953, 2752.157470703125), (111.04462432861328, 2307.385498046875), (113.047119140625, 1821.0633544921875), (121.02901458740234, 68092.234375), (121.03958129882812, 2799.9951171875), (147.31683349609375, 1917.1834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RIYPSXBGLXRZNJ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000231998366072,"RIYPSXBGLXRZNJ-UHFFFAOYSA-N",107039,{"$nulls":3},"C3H8FO2P",{"$nulls":3},"InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",{"$nulls":6},126.024594346,"Ethyl methylphosphonofluoridate","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",0,1,0,160541,"http://pubchem.ncbi.nlm.nih.gov/compound/160541","wikidata","Ethyl methylphosphonofluoridate///Phoshonofluoridic acid, methyl-, ethyl ester///673-97-2///AC1L4NSX///AC1Q4OW0///Ethyl methyl phosphonofluoridate///SCHEMBL4811097///Methylethoxyfluorophosphine oxide///o-ethyl methylphosphonofluoridate///CTK5C6119///Ethyl methylphosphonofluoridoate #///RIYPSXBGLXRZNJ-UHFFFAOYSA-N///AR-1I9803///AR-1I9804///1-[fluoro(methyl)phosphoryl]oxyethane///AKOS006275979///OR325060///Phosphonofluoridic acid, methyl-, ethyl ester///Phosphonofluoridicacid, P-methyl-, ethyl ester///METHYLPHOSPHONIC ACID ETHYL ESTER FLUORIDE///Phosphonofluoridic acid, P-methyl-, ethyl ester///Methylphoshonic acid, fluoroanhydride-, ethyl ester",null,107039,{"$nulls":3},"C3H8FO2P",{"$nulls":3},"InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",{"$nulls":6},126.024594346,"Ethyl methylphosphonofluoridate","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",0,1,0,160541,"http://pubchem.ncbi.nlm.nih.gov/compound/160541","wikidata","Ethyl methylphosphonofluoridate///Phoshonofluoridic acid, methyl-, ethyl ester///673-97-2///AC1L4NSX///AC1Q4OW0///Ethyl methyl phosphonofluoridate///SCHEMBL4811097///Methylethoxyfluorophosphine oxide///o-ethyl methylphosphonofluoridate///CTK5C6119///Ethyl methylphosphonofluoridoate #///RIYPSXBGLXRZNJ-UHFFFAOYSA-N///AR-1I9803///AR-1I9804///1-[fluoro(methyl)phosphoryl]oxyethane///AKOS006275979///OR325060///Phosphonofluoridic acid, methyl-, ethyl ester///Phosphonofluoridicacid, P-methyl-, ethyl ester///METHYLPHOSPHONIC ACID ETHYL ESTER FLUORIDE///Phosphonofluoridic acid, P-methyl-, ethyl ester///Methylphoshonic acid, fluoroanhydride-, ethyl ester",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6952743,1766155,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.019023895263672, 1546.0062255859375), (62.057109832763672, 1464.4754638671875), (62.374393463134766, 1382.8978271484375), (64.243728637695312, 1567.3670654296875), (65.039527893066406, 21895.681640625), (65.490203857421875, 1864.3160400390625), (83.049789428710938, 2100.04345703125), (93.034233093261719, 10004.1962890625), (93.070556640625, 2926.952880859375), (107.08618927001953, 2752.157470703125), (111.04462432861328, 2307.385498046875), (113.047119140625, 1821.0633544921875), (121.02901458740234, 68092.234375), (121.03958129882812, 2799.9951171875), (147.31683349609375, 1917.1834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DLEGDLSLRSOURQ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.01003716247e-06,"d":"1.01E-06"},"DLEGDLSLRSOURQ-UHFFFAOYSA-N",23075,{"$nulls":3},"C4H5F3O",{"$nulls":3},"InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",{"$nulls":6},126.02924944,"FLUROXENE","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",0,1,0,9844,"http://pubchem.ncbi.nlm.nih.gov/compound/9844","wikidata","FLUROXENE///2,2,2-Trifluoroethyl vinyl ether///406-90-6///(2,2,2-Trifluoroethoxy)ethene///Fluoromar///Flurossene [DCIT]///Fluroxenum [INN-Latin]///Ethene, (2,2,2-trifluoroethoxy)-///Fluroxeno [INN-Spanish]///UNII-FO7JHA3G03///C4H5F3O///2-ethenoxy-1,1,1-trifluoroethane///Fluroxene [Anaesthetics, volatile]///EINECS 206-977-1///Ether, 2,2,2-trifluoroethyl vinyl///BRN 1745876///Flurossene///Fluroxenum///Fluroxeno///Fluoromar (TN)///Fluroxene (USAN)///ACMC-1AFWH///Fluroxene [USAN:INN]///AC1L1TYA///Fluroxene [USAN:INN:NF]///FO7JHA3G03///SCHEMBL60167///AC1Q4K88///CHEMBL141446///CTK4I3570///(2,2,2-Trifluoroethoxy)ethylene///DLEGDLSLRSOURQ-UHFFFAOYSA-N///HMS3264D10///KST-1A4827///Pharmakon1600-01506162///2,2,2-trifluoro-1-vinyloxyethane///Ethene,(2,2,2-trifluoroethoxy)-///HY-B1163///ZINC2040641///AR-1A1815///NSC760364///PC4526///SBB085620///ZINC02040641///AKOS009159362///2,2,2-TRIFLUOROETHYLVINYLETHER///CCG-213622///CS-4763///NSC-760364///2-ethenoxy-1,1,1-tris(fluoranyl)ethane///CJ-32404///KB-16190///LS-67893///OR022963///OR168230///TC-171524///FT-0609045///X2021///D04237///A825240///I14-90534",null,23075,{"$nulls":3},"C4H5F3O",{"$nulls":3},"InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",{"$nulls":6},126.02924944,"FLUROXENE","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",0,1,0,9844,"http://pubchem.ncbi.nlm.nih.gov/compound/9844","wikidata","FLUROXENE///2,2,2-Trifluoroethyl vinyl ether///406-90-6///(2,2,2-Trifluoroethoxy)ethene///Fluoromar///Flurossene [DCIT]///Fluroxenum [INN-Latin]///Ethene, (2,2,2-trifluoroethoxy)-///Fluroxeno [INN-Spanish]///UNII-FO7JHA3G03///C4H5F3O///2-ethenoxy-1,1,1-trifluoroethane///Fluroxene [Anaesthetics, volatile]///EINECS 206-977-1///Ether, 2,2,2-trifluoroethyl vinyl///BRN 1745876///Flurossene///Fluroxenum///Fluroxeno///Fluoromar (TN)///Fluroxene (USAN)///ACMC-1AFWH///Fluroxene [USAN:INN]///AC1L1TYA///Fluroxene [USAN:INN:NF]///FO7JHA3G03///SCHEMBL60167///AC1Q4K88///CHEMBL141446///CTK4I3570///(2,2,2-Trifluoroethoxy)ethylene///DLEGDLSLRSOURQ-UHFFFAOYSA-N///HMS3264D10///KST-1A4827///Pharmakon1600-01506162///2,2,2-trifluoro-1-vinyloxyethane///Ethene,(2,2,2-trifluoroethoxy)-///HY-B1163///ZINC2040641///AR-1A1815///NSC760364///PC4526///SBB085620///ZINC02040641///AKOS009159362///2,2,2-TRIFLUOROETHYLVINYLETHER///CCG-213622///CS-4763///NSC-760364///2-ethenoxy-1,1,1-tris(fluoranyl)ethane///CJ-32404///KB-16190///LS-67893///OR022963///OR168230///TC-171524///FT-0609045///X2021///D04237///A825240///I14-90534",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6952743,1766155,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.019023895263672, 1546.0062255859375), (62.057109832763672, 1464.4754638671875), (62.374393463134766, 1382.8978271484375), (64.243728637695312, 1567.3670654296875), (65.039527893066406, 21895.681640625), (65.490203857421875, 1864.3160400390625), (83.049789428710938, 2100.04345703125), (93.034233093261719, 10004.1962890625), (93.070556640625, 2926.952880859375), (107.08618927001953, 2752.157470703125), (111.04462432861328, 2307.385498046875), (113.047119140625, 1821.0633544921875), (121.02901458740234, 68092.234375), (121.03958129882812, 2799.9951171875), (147.31683349609375, 1917.1834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RFTMILUWMDIPHH-NSCUHMNNSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00652773467659,"RFTMILUWMDIPHH-NSCUHMNNSA-N",106315,{"$nulls":3},"C6H6O3","HMDB32651","http://www.hmdb.ca/metabolites/HMDB32651",null,"InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",{"$nulls":6},126.031694052,"3-Hexenal,2,5-dioxo-","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3","RFTMILUWMDIPHH-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",0,1,0,13433797,"http://pubchem.ncbi.nlm.nih.gov/compound/13433797","hmdb","3-Hexenal,2,5-dioxo-///2,5-Dioxo-3-hexenal///ZINC15121707///AKOS022633191",null,106315,{"$nulls":3},"C6H6O3","HMDB32651","http://www.hmdb.ca/metabolites/HMDB32651",null,"InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",{"$nulls":6},126.031694052,"3-Hexenal,2,5-dioxo-","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3","RFTMILUWMDIPHH-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",0,1,0,13433797,"http://pubchem.ncbi.nlm.nih.gov/compound/13433797","hmdb","3-Hexenal,2,5-dioxo-///2,5-Dioxo-3-hexenal///ZINC15121707///AKOS022633191",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
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[149,6.6952743,1766155,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.019023895263672, 1546.0062255859375), (62.057109832763672, 1464.4754638671875), (62.374393463134766, 1382.8978271484375), (64.243728637695312, 1567.3670654296875), (65.039527893066406, 21895.681640625), (65.490203857421875, 1864.3160400390625), (83.049789428710938, 2100.04345703125), (93.034233093261719, 10004.1962890625), (93.070556640625, 2926.952880859375), (107.08618927001953, 2752.157470703125), (111.04462432861328, 2307.385498046875), (113.047119140625, 1821.0633544921875), (121.02901458740234, 68092.234375), (121.03958129882812, 2799.9951171875), (147.31683349609375, 1917.1834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WQGWDDDVZFFDIG-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0159858215547,"WQGWDDDVZFFDIG-UHFFFAOYSA-N",136231,"CHEBI:16164","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16164","A  benzenetriol carrying hydroxy groups at positions 1, 2 and 3.","C6H6O3","HMDB13674","http://www.hmdb.ca/metabolites/HMDB13674",null,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",null,"C01108","http://www.genome.jp/dbget-bin/www_bget?C01108",null,null,"PYROGALLOL",126.031694052,"pyrogallol","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",0,1,0,1057,"http://pubchem.ncbi.nlm.nih.gov/compound/1057","chebi///wikidata///metacyc///hmdb","pyrogallol///benzene-1,2,3-triol///1,2,3-trihydroxybenzene///pyrogallic acid///87-66-1///1,2,3-benzenetriol///Fouramine Brown AP///fourrine PG///fourrine 85///Pyro///Piral///C.I. Oxidation Base 32///fouramine base ap///Benzenetriol///C.I. 76515///1,2,3-Trihydroxybenzen///Benzene, 1,2,3-trihydroxy-///2,3-Dihydroxyphenol///CI Oxidation Base 32///NSC 5035///UNII-01Y4A2QXY0///CCRIS 1940///CHEMBL307145///HSDB 794///CHEBI:16164///1,2,3-Trihydroxybenzen [Czech]///WQGWDDDVZFFDIG-UHFFFAOYSA-N///1,2,3-TRIHYDROXY-BENZENE///EINECS 201-762-9///BRN 0907431///NCGC00091507-01///CI 76515///AI3-00709///DSSTox_CID_5983///DSSTox_RID_77980///DSSTox_GSID_25983///35296-77-6///1,2,3-Trihydroxybenzen (CZECH)///2,2',2\"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]///CAS-87-66-1///GMN///PYG///Pyrogallol polymer///Pyrogallol [NF]///Pyrogallol solution///1,3-Benzenetriol///PYROP///Pyrogallol [NF X]///1,3-Trihydroxybenzen///1,3-Trihydroxybenzene",null,136231,"CHEBI:16164","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16164","A  benzenetriol carrying hydroxy groups at positions 1, 2 and 3.","C6H6O3","HMDB13674","http://www.hmdb.ca/metabolites/HMDB13674",null,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",null,"C01108","http://www.genome.jp/dbget-bin/www_bget?C01108",null,null,"PYROGALLOL",126.031694052,"pyrogallol","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",0,1,0,1057,"http://pubchem.ncbi.nlm.nih.gov/compound/1057","chebi///wikidata///metacyc///hmdb","pyrogallol///benzene-1,2,3-triol///1,2,3-trihydroxybenzene///pyrogallic acid///87-66-1///1,2,3-benzenetriol///Fouramine Brown AP///fourrine PG///fourrine 85///Pyro///Piral///C.I. Oxidation Base 32///fouramine base ap///Benzenetriol///C.I. 76515///1,2,3-Trihydroxybenzen///Benzene, 1,2,3-trihydroxy-///2,3-Dihydroxyphenol///CI Oxidation Base 32///NSC 5035///UNII-01Y4A2QXY0///CCRIS 1940///CHEMBL307145///HSDB 794///CHEBI:16164///1,2,3-Trihydroxybenzen [Czech]///WQGWDDDVZFFDIG-UHFFFAOYSA-N///1,2,3-TRIHYDROXY-BENZENE///EINECS 201-762-9///BRN 0907431///NCGC00091507-01///CI 76515///AI3-00709///DSSTox_CID_5983///DSSTox_RID_77980///DSSTox_GSID_25983///35296-77-6///1,2,3-Trihydroxybenzen (CZECH)///2,2',2\"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]///CAS-87-66-1///GMN///PYG///Pyrogallol polymer///Pyrogallol [NF]///Pyrogallol solution///1,3-Benzenetriol///PYROP///Pyrogallol [NF X]///1,3-Trihydroxybenzen///1,3-Trihydroxybenzene",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6952743,1766155,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.019023895263672, 1546.0062255859375), (62.057109832763672, 1464.4754638671875), (62.374393463134766, 1382.8978271484375), (64.243728637695312, 1567.3670654296875), (65.039527893066406, 21895.681640625), (65.490203857421875, 1864.3160400390625), (83.049789428710938, 2100.04345703125), (93.034233093261719, 10004.1962890625), (93.070556640625, 2926.952880859375), (107.08618927001953, 2752.157470703125), (111.04462432861328, 2307.385498046875), (113.047119140625, 1821.0633544921875), (121.02901458740234, 68092.234375), (121.03958129882812, 2799.9951171875), (147.31683349609375, 1917.1834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GGNQRNBDZQJCCN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0161039959462,"GGNQRNBDZQJCCN-UHFFFAOYSA-N",34729,"CHEBI:16971","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16971","A benzenetriol carrying hydroxy groups at positions 1, 2 and 4.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",null,"C02814","http://www.genome.jp/dbget-bin/www_bget?C02814",null,null,"CPD-8130",126.031694052,"1,2,4-BENZENETRIOL","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",0,1,0,10787,"http://pubchem.ncbi.nlm.nih.gov/compound/10787","chebi///wikidata///metacyc","1,2,4-BENZENETRIOL///1,2,4-Trihydroxybenzene///Benzene-1,2,4-triol///Hydroxyhydroquinone///533-73-3///Hydroxyquinol///Oxyhydroquinone///2,5-Dihydroxyphenol///4-Hydroxycatechol///1,3,4-Benzenetriol///Hydroquinone, hydroxy-///1,3,4-Trihydroxybenzene///Oxyhydrochinon///Oxyhydrochinon [German]///NSC 2818///CCRIS 2987///CHEBI:16971///GGNQRNBDZQJCCN-UHFFFAOYSA-N///EINECS 208-575-1///BRN 2042863///AI3-19361///1,4-Benzenetriol///Benzene-1,4-triol///1,4-Trihydroxybenzene///monohydroxy hydroquinone///AC1L1VXZ///WLN: QR BQ DQ///bmse000831///1,2,4-trihydroxy benzene///AC1Q78MW///ACMC-1B10C///SCHEMBL33527///2-Hydroxy-1,4-hydroquinone///2-Hydroxy-p-benzohydroquinone///KSC270C4D///UNII-173O8B04RD///173401_ALDRICH///CHEMBL3092389///CTK1H0141///NSC2818///173O8B04RD///ZINC388437///NSC-2818///ANW-31724///c0264///CT-052///ZINC00388437///AKOS015889832///AS00200///TRA0047808///AC-12373///AK164434///AN-45655///CJ-03250///KB-09993///LS-32260///OR000528///P155///SC-17701///SY004215///ZB011514///AB1008679///DB-018727///TR-018878///FT-0606254///ST51051808///8-AMINO-1-NAPHTHOL-3,6-SULPHONIC ACID///C02814///K-9683///4-06-00-07338 (Beilstein Handbook Reference)///Q-200056///2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-5-HYDROXY///InChI=1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9///HQN",null,34729,"CHEBI:16971","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16971","A benzenetriol carrying hydroxy groups at positions 1, 2 and 4.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",null,"C02814","http://www.genome.jp/dbget-bin/www_bget?C02814",null,null,"CPD-8130",126.031694052,"1,2,4-BENZENETRIOL","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",0,1,0,10787,"http://pubchem.ncbi.nlm.nih.gov/compound/10787","chebi///wikidata///metacyc","1,2,4-BENZENETRIOL///1,2,4-Trihydroxybenzene///Benzene-1,2,4-triol///Hydroxyhydroquinone///533-73-3///Hydroxyquinol///Oxyhydroquinone///2,5-Dihydroxyphenol///4-Hydroxycatechol///1,3,4-Benzenetriol///Hydroquinone, hydroxy-///1,3,4-Trihydroxybenzene///Oxyhydrochinon///Oxyhydrochinon [German]///NSC 2818///CCRIS 2987///CHEBI:16971///GGNQRNBDZQJCCN-UHFFFAOYSA-N///EINECS 208-575-1///BRN 2042863///AI3-19361///1,4-Benzenetriol///Benzene-1,4-triol///1,4-Trihydroxybenzene///monohydroxy hydroquinone///AC1L1VXZ///WLN: QR BQ DQ///bmse000831///1,2,4-trihydroxy benzene///AC1Q78MW///ACMC-1B10C///SCHEMBL33527///2-Hydroxy-1,4-hydroquinone///2-Hydroxy-p-benzohydroquinone///KSC270C4D///UNII-173O8B04RD///173401_ALDRICH///CHEMBL3092389///CTK1H0141///NSC2818///173O8B04RD///ZINC388437///NSC-2818///ANW-31724///c0264///CT-052///ZINC00388437///AKOS015889832///AS00200///TRA0047808///AC-12373///AK164434///AN-45655///CJ-03250///KB-09993///LS-32260///OR000528///P155///SC-17701///SY004215///ZB011514///AB1008679///DB-018727///TR-018878///FT-0606254///ST51051808///8-AMINO-1-NAPHTHOL-3,6-SULPHONIC ACID///C02814///K-9683///4-06-00-07338 (Beilstein Handbook Reference)///Q-200056///2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-5-HYDROXY///InChI=1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9///HQN",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6952743,1766155,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.019023895263672, 1546.0062255859375), (62.057109832763672, 1464.4754638671875), (62.374393463134766, 1382.8978271484375), (64.243728637695312, 1567.3670654296875), (65.039527893066406, 21895.681640625), (65.490203857421875, 1864.3160400390625), (83.049789428710938, 2100.04345703125), (93.034233093261719, 10004.1962890625), (93.070556640625, 2926.952880859375), (107.08618927001953, 2752.157470703125), (111.04462432861328, 2307.385498046875), (113.047119140625, 1821.0633544921875), (121.02901458740234, 68092.234375), (121.03958129882812, 2799.9951171875), (147.31683349609375, 1917.1834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NPMQEIOINVDLMV-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00761657654163,"NPMQEIOINVDLMV-UHFFFAOYSA-N",82727,"CHEBI:76245","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76245","A member of the class of furans that is 5-methyl-2-methylenefuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",{"$nulls":5},"CPD-10205",126.031694052,"4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",0,1,0,17755065,"http://pubchem.ncbi.nlm.nih.gov/compound/17755065","chebi///metacyc","4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one///4-hydroxy-5-methyl-2-methylene-3(2H)-furanone///SCHEMBL15154876///CHEBI:76245///4-hydroxy-5-methyl-2-methylene-3-furanone///C20718",null,82727,"CHEBI:76245","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76245","A member of the class of furans that is 5-methyl-2-methylenefuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",{"$nulls":5},"CPD-10205",126.031694052,"4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",0,1,0,17755065,"http://pubchem.ncbi.nlm.nih.gov/compound/17755065","chebi///metacyc","4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one///4-hydroxy-5-methyl-2-methylene-3(2H)-furanone///SCHEMBL15154876///CHEBI:76245///4-hydroxy-5-methyl-2-methylene-3-furanone///C20718",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6952743,1766155,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.019023895263672, 1546.0062255859375), (62.057109832763672, 1464.4754638671875), (62.374393463134766, 1382.8978271484375), (64.243728637695312, 1567.3670654296875), (65.039527893066406, 21895.681640625), (65.490203857421875, 1864.3160400390625), (83.049789428710938, 2100.04345703125), (93.034233093261719, 10004.1962890625), (93.070556640625, 2926.952880859375), (107.08618927001953, 2752.157470703125), (111.04462432861328, 2307.385498046875), (113.047119140625, 1821.0633544921875), (121.02901458740234, 68092.234375), (121.03958129882812, 2799.9951171875), (147.31683349609375, 1917.1834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NOEGNKMFWQHSLB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00910980204987,"NOEGNKMFWQHSLB-UHFFFAOYSA-N",82518,"CHEBI:412516","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:412516","A member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo.","C6H6O3","HMDB34355","http://www.hmdb.ca/metabolites/HMDB34355",null,"InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",null,"C11101","http://www.genome.jp/dbget-bin/www_bget?C11101",null,null,"CPD-11572",126.031694052,"5-HYDROXYMETHYLFURFURAL","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",0,1,0,237332,"http://pubchem.ncbi.nlm.nih.gov/compound/237332","chebi///metacyc///hmdb","5-HYDROXYMETHYLFURFURAL///67-47-0///5-Hydroxymethyl-2-furaldehyde///5-(Hydroxymethyl)furfural///5-(hydroxymethyl)furan-2-carbaldehyde///5-(Hydroxymethyl)-2-furaldehyde///Hydroxymethylfurfural///5-(Hydroxymethyl)-2-furfural///5-Oxymethylfurfurole///5-Hydroxymethylfuraldehyde///Hydroxymethylfurfurole///5-Hydroxymethylfuran-2-aldehyde///Hydroxymethylfurfuraldehyde///Hydroxymethylfurfuralaldehyde///2-Hydroxymethyl-5-furfural///5-Hydroxymethylfurfuraldehyde///5-(Hydroxymethyl)-2-furancarbonal///5-(Hydroxymethyl)-2-furfuraldehyde///5-Hydroxymethyl-2-formylfuran///2-Furaldehyde, 5-(hydroxymethyl)-///2-Furancarboxaldehyde, 5-(hydroxymethyl)-///5-Hydroxymethyl-2-furancarboxaldehyde///HMF///5-(Hydroxymethyl)-2-furancarboxaldehyde///5-Hydroxymethyl-2-furfural///5-(Hyddroxymethyl)furfurole///5-HMF///5-HYDROXYMETHYL-FURFURAL///CHEBI:412516///5-(Hydroxymethyl)furan-2-aldehyde///5-Hydroxymethyl-2-furancarbaldehyde///NSC 40738///5-(Hydroxymethyl)furfurole///C6H6O3///CCRIS 3160///NOEGNKMFWQHSLB-UHFFFAOYSA-N///EINECS 200-654-9///MFCD00003234///5-(Hydroxymethyl)furan-2-carboxaldehyde///BRN 0110889///ST056380///DSSTox_CID_10428///DSSTox_RID_78848///DSSTox_GSID_30428///5-hydroxymethyl furfural///5-(HYDROXYMETHYL)FURFURAL,98%///CAS-67-47-0///5-formylfurfuryl alcohol///AC1L5YKE///5-hydroxy methyl furfural",null,82518,"CHEBI:412516","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:412516","A member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo.","C6H6O3","HMDB34355","http://www.hmdb.ca/metabolites/HMDB34355",null,"InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",null,"C11101","http://www.genome.jp/dbget-bin/www_bget?C11101",null,null,"CPD-11572",126.031694052,"5-HYDROXYMETHYLFURFURAL","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",0,1,0,237332,"http://pubchem.ncbi.nlm.nih.gov/compound/237332","chebi///metacyc///hmdb","5-HYDROXYMETHYLFURFURAL///67-47-0///5-Hydroxymethyl-2-furaldehyde///5-(Hydroxymethyl)furfural///5-(hydroxymethyl)furan-2-carbaldehyde///5-(Hydroxymethyl)-2-furaldehyde///Hydroxymethylfurfural///5-(Hydroxymethyl)-2-furfural///5-Oxymethylfurfurole///5-Hydroxymethylfuraldehyde///Hydroxymethylfurfurole///5-Hydroxymethylfuran-2-aldehyde///Hydroxymethylfurfuraldehyde///Hydroxymethylfurfuralaldehyde///2-Hydroxymethyl-5-furfural///5-Hydroxymethylfurfuraldehyde///5-(Hydroxymethyl)-2-furancarbonal///5-(Hydroxymethyl)-2-furfuraldehyde///5-Hydroxymethyl-2-formylfuran///2-Furaldehyde, 5-(hydroxymethyl)-///2-Furancarboxaldehyde, 5-(hydroxymethyl)-///5-Hydroxymethyl-2-furancarboxaldehyde///HMF///5-(Hydroxymethyl)-2-furancarboxaldehyde///5-Hydroxymethyl-2-furfural///5-(Hyddroxymethyl)furfurole///5-HMF///5-HYDROXYMETHYL-FURFURAL///CHEBI:412516///5-(Hydroxymethyl)furan-2-aldehyde///5-Hydroxymethyl-2-furancarbaldehyde///NSC 40738///5-(Hydroxymethyl)furfurole///C6H6O3///CCRIS 3160///NOEGNKMFWQHSLB-UHFFFAOYSA-N///EINECS 200-654-9///MFCD00003234///5-(Hydroxymethyl)furan-2-carboxaldehyde///BRN 0110889///ST056380///DSSTox_CID_10428///DSSTox_RID_78848///DSSTox_GSID_30428///5-hydroxymethyl furfural///5-(HYDROXYMETHYL)FURFURAL,98%///CAS-67-47-0///5-formylfurfuryl alcohol///AC1L5YKE///5-hydroxy methyl furfural",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6952743,1766155,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.019023895263672, 1546.0062255859375), (62.057109832763672, 1464.4754638671875), (62.374393463134766, 1382.8978271484375), (64.243728637695312, 1567.3670654296875), (65.039527893066406, 21895.681640625), (65.490203857421875, 1864.3160400390625), (83.049789428710938, 2100.04345703125), (93.034233093261719, 10004.1962890625), (93.070556640625, 2926.952880859375), (107.08618927001953, 2752.157470703125), (111.04462432861328, 2307.385498046875), (113.047119140625, 1821.0633544921875), (121.02901458740234, 68092.234375), (121.03958129882812, 2799.9951171875), (147.31683349609375, 1917.1834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HDJLSECJEQSPKW-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00209936501735,"HDJLSECJEQSPKW-UHFFFAOYSA-N",40361,{"$nulls":3},"C6H6O3","HMDB29750","http://www.hmdb.ca/metabolites/HMDB29750",null,"InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Methyl 2-furoate","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",0,1,0,11902,"http://pubchem.ncbi.nlm.nih.gov/compound/11902","hmdb","Methyl 2-furoate///Methyl furan-2-carboxylate///611-13-2///Methyl pyromucate///Methyl 2-furancarboxylate///METHYL FUROATE///2-Furancarboxylic acid, methyl ester///2-(Methoxycarbonyl)furan///Pyromucic acid methyl ester///2-FUROIC ACID, METHYL ESTER///Methyl 2-furylcarboxylate///NSC 35551///Furoic acid, methyl ester///UNII-O9A8D29YDE///2-Furoic acid methyl ester///FEMA No. 2703///CCRIS 2158///Furancarboxylic acid, methyl ester///HDJLSECJEQSPKW-UHFFFAOYSA-N///EINECS 210-254-6///furan-2-carboxylic acid methyl ester///SBB059585///BRN 0111110///AI3-23585///1334-76-5///PubChem7090///Methyl .alpha.-furoate///Furoic acid methyl ester///ACMC-1BVH2///WLN: T5OJ BVO1///AC1L1YE9///O9A8D29YDE///KSC493E6P///SCHEMBL363937///W270318_ALDRICH///furan-2-carboxylic acid methyl///129852_ALDRICH///48050_FLUKA///CTK3J3267///ZINC388192///NSC35551///2-Furancarboxylic Acid Methyl Ester///2-furan carboxylic acid methyl ester///ANW-75614///MFCD00003236///NSC-35551///STK397389///ZINC00388192///AKOS000120062///CS11606///LS-2926///MCULE-5445948487///RL04304///RP19666///TRA0032626///TRA0065124///VZ32543///AJ-20482///AK-73007///AN-21620///BC218745///BR-73007///HE000442///KB-86363///M650///ZB011347///Furan-.alpha.-carboxylic acid methyl ester///DB-003714///KB-114546///ST2413494///TR-021059///AM20100488///F0075///FT-0612467///ST50715784///M-6041///5-18-06-00103 (Beilstein Handbook Reference)///I14-1083///Q-100703///T6992931///I14-13671///I14-21911///I14-23319///UNII-WS10TS94NA component HDJLSECJEQSPKW-UHFFFAOYSA-N",null,40361,{"$nulls":3},"C6H6O3","HMDB29750","http://www.hmdb.ca/metabolites/HMDB29750",null,"InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Methyl 2-furoate","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",0,1,0,11902,"http://pubchem.ncbi.nlm.nih.gov/compound/11902","hmdb","Methyl 2-furoate///Methyl furan-2-carboxylate///611-13-2///Methyl pyromucate///Methyl 2-furancarboxylate///METHYL FUROATE///2-Furancarboxylic acid, methyl ester///2-(Methoxycarbonyl)furan///Pyromucic acid methyl ester///2-FUROIC ACID, METHYL ESTER///Methyl 2-furylcarboxylate///NSC 35551///Furoic acid, methyl ester///UNII-O9A8D29YDE///2-Furoic acid methyl ester///FEMA No. 2703///CCRIS 2158///Furancarboxylic acid, methyl ester///HDJLSECJEQSPKW-UHFFFAOYSA-N///EINECS 210-254-6///furan-2-carboxylic acid methyl ester///SBB059585///BRN 0111110///AI3-23585///1334-76-5///PubChem7090///Methyl .alpha.-furoate///Furoic acid methyl ester///ACMC-1BVH2///WLN: T5OJ BVO1///AC1L1YE9///O9A8D29YDE///KSC493E6P///SCHEMBL363937///W270318_ALDRICH///furan-2-carboxylic acid methyl///129852_ALDRICH///48050_FLUKA///CTK3J3267///ZINC388192///NSC35551///2-Furancarboxylic Acid Methyl Ester///2-furan carboxylic acid methyl ester///ANW-75614///MFCD00003236///NSC-35551///STK397389///ZINC00388192///AKOS000120062///CS11606///LS-2926///MCULE-5445948487///RL04304///RP19666///TRA0032626///TRA0065124///VZ32543///AJ-20482///AK-73007///AN-21620///BC218745///BR-73007///HE000442///KB-86363///M650///ZB011347///Furan-.alpha.-carboxylic acid methyl ester///DB-003714///KB-114546///ST2413494///TR-021059///AM20100488///F0075///FT-0612467///ST50715784///M-6041///5-18-06-00103 (Beilstein Handbook Reference)///I14-1083///Q-100703///T6992931///I14-13671///I14-21911///I14-23319///UNII-WS10TS94NA component HDJLSECJEQSPKW-UHFFFAOYSA-N",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6952743,1766155,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.019023895263672, 1546.0062255859375), (62.057109832763672, 1464.4754638671875), (62.374393463134766, 1382.8978271484375), (64.243728637695312, 1567.3670654296875), (65.039527893066406, 21895.681640625), (65.490203857421875, 1864.3160400390625), (83.049789428710938, 2100.04345703125), (93.034233093261719, 10004.1962890625), (93.070556640625, 2926.952880859375), (107.08618927001953, 2752.157470703125), (111.04462432861328, 2307.385498046875), (113.047119140625, 1821.0633544921875), (121.02901458740234, 68092.234375), (121.03958129882812, 2799.9951171875), (147.31683349609375, 1917.1834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IZYQYTLECIJWMX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.02116416058,"IZYQYTLECIJWMX-UHFFFAOYSA-N",52808,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",{"$nulls":5},"CPD-9735",126.031694052,"2-oxohexa-4,5-cyclopropyl-5-enoate","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",0,1,0,25200910,"http://pubchem.ncbi.nlm.nih.gov/compound/25200910","metacyc","2-oxohexa-4,5-cyclopropyl-5-enoate///2-keto-4,5-cyclopropylhex-5-enoate///2-(2-methylidenecyclopropyl)-2-oxoacetate",null,52808,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",{"$nulls":5},"CPD-9735",126.031694052,"2-oxohexa-4,5-cyclopropyl-5-enoate","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",0,1,0,25200910,"http://pubchem.ncbi.nlm.nih.gov/compound/25200910","metacyc","2-oxohexa-4,5-cyclopropyl-5-enoate///2-keto-4,5-cyclopropylhex-5-enoate///2-(2-methylidenecyclopropyl)-2-oxoacetate",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6952743,1766155,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.019023895263672, 1546.0062255859375), (62.057109832763672, 1464.4754638671875), (62.374393463134766, 1382.8978271484375), (64.243728637695312, 1567.3670654296875), (65.039527893066406, 21895.681640625), (65.490203857421875, 1864.3160400390625), (83.049789428710938, 2100.04345703125), (93.034233093261719, 10004.1962890625), (93.070556640625, 2926.952880859375), (107.08618927001953, 2752.157470703125), (111.04462432861328, 2307.385498046875), (113.047119140625, 1821.0633544921875), (121.02901458740234, 68092.234375), (121.03958129882812, 2799.9951171875), (147.31683349609375, 1917.1834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QCDYQQDYXPDABM-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0161039959462,"QCDYQQDYXPDABM-UHFFFAOYSA-N",98786,"CHEBI:16204","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16204","A benzenetriol with hydroxy groups at position 1, 3 and 5.","C6H6O3","HMDB13675","http://www.hmdb.ca/metabolites/HMDB13675",null,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",null,"c02183","http://www.genome.jp/dbget-bin/www_bget?c02183",null,null,"CPD-16",126.031694052,"phloroglucinol","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",0,1,0,359,"http://pubchem.ncbi.nlm.nih.gov/compound/359","chebi///wikidata///metacyc///hmdb","phloroglucinol///1,3,5-trihydroxybenzene///Benzene-1,3,5-triol///108-73-6///1,3,5-benzenetriol///Phloroglucine///Phloroglucin///Spasfon-Lyoc///Benzene-s-triol///s-Trihydroxybenzene///5-Hydroxyresorcinol///Benzene, trihydroxy///sym-Trihydroxybenzene///3,5-Dihydroxyphenol///5-Oxyresorcinol///Dilospan S///Floroglucin///Floroglucinol///1,3,5-THB///5-Oxyresorcinolphloroglucin///1,3,5-Trihydroxycyclohexatriene///5-Benzenetriol///1,3,5-Triol///Benzene, 1,3,5-trihydroxy-///Floroglucin [Czech]///Phloroglucinol (JAN)///Floroglucinol [Czech]///Phloroglucinol anhydrous///UNII-DHD7FFG6YS///NSC 1572///Phloroglucinol, anhydrous///CCRIS 4147///CHEMBL473159///CHEBI:16204///QCDYQQDYXPDABM-UHFFFAOYSA-N///EINECS 203-611-2///BRN 1341907///AI3-08848///626-71-1///NCGC00166270-01///1,5-Benzenetriol///Dilospan S (TN)///PubChem2603///Phloroglucinol [BAN]///1,3,5-benzenetrioe///1,5-Trihydroxybenzene///1,5-Triol///DHD7FFG6YS///AC1Q1GOU///1,2,5-trihydroxybenzene",null,98786,"CHEBI:16204","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16204","A benzenetriol with hydroxy groups at position 1, 3 and 5.","C6H6O3","HMDB13675","http://www.hmdb.ca/metabolites/HMDB13675",null,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",null,"c02183","http://www.genome.jp/dbget-bin/www_bget?c02183",null,null,"CPD-16",126.031694052,"phloroglucinol","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",0,1,0,359,"http://pubchem.ncbi.nlm.nih.gov/compound/359","chebi///wikidata///metacyc///hmdb","phloroglucinol///1,3,5-trihydroxybenzene///Benzene-1,3,5-triol///108-73-6///1,3,5-benzenetriol///Phloroglucine///Phloroglucin///Spasfon-Lyoc///Benzene-s-triol///s-Trihydroxybenzene///5-Hydroxyresorcinol///Benzene, trihydroxy///sym-Trihydroxybenzene///3,5-Dihydroxyphenol///5-Oxyresorcinol///Dilospan S///Floroglucin///Floroglucinol///1,3,5-THB///5-Oxyresorcinolphloroglucin///1,3,5-Trihydroxycyclohexatriene///5-Benzenetriol///1,3,5-Triol///Benzene, 1,3,5-trihydroxy-///Floroglucin [Czech]///Phloroglucinol (JAN)///Floroglucinol [Czech]///Phloroglucinol anhydrous///UNII-DHD7FFG6YS///NSC 1572///Phloroglucinol, anhydrous///CCRIS 4147///CHEMBL473159///CHEBI:16204///QCDYQQDYXPDABM-UHFFFAOYSA-N///EINECS 203-611-2///BRN 1341907///AI3-08848///626-71-1///NCGC00166270-01///1,5-Benzenetriol///Dilospan S (TN)///PubChem2603///Phloroglucinol [BAN]///1,3,5-benzenetrioe///1,5-Trihydroxybenzene///1,5-Triol///DHD7FFG6YS///AC1Q1GOU///1,2,5-trihydroxybenzene",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6952743,1766155,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.019023895263672, 1546.0062255859375), (62.057109832763672, 1464.4754638671875), (62.374393463134766, 1382.8978271484375), (64.243728637695312, 1567.3670654296875), (65.039527893066406, 21895.681640625), (65.490203857421875, 1864.3160400390625), (83.049789428710938, 2100.04345703125), (93.034233093261719, 10004.1962890625), (93.070556640625, 2926.952880859375), (107.08618927001953, 2752.157470703125), (111.04462432861328, 2307.385498046875), (113.047119140625, 1821.0633544921875), (121.02901458740234, 68092.234375), (121.03958129882812, 2799.9951171875), (147.31683349609375, 1917.1834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OVOCLWJUABOAPL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00915783287407,"OVOCLWJUABOAPL-UHFFFAOYSA-N",90585,"CHEBI:89918","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89918",null,"C6H6O3","HMDB59735","http://www.hmdb.ca/metabolites/HMDB59735",null,"InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"5-methyl-2-furoic acid","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",0,1,0,74710,"http://pubchem.ncbi.nlm.nih.gov/compound/74710","chebi///hmdb","5-methyl-2-furoic acid///5-methylfuran-2-carboxylic acid///1917-15-3///5-Methyl-furan-2-carboxylic acid///5-Methyl-2-furancarboxylic acid///5-Methylfuran-2-carboxylicacid///2-Furancarboxylic acid, 5-methyl-///MFCD00092359///ST082328///DSSTox_CID_1627///DSSTox_RID_76243///DSSTox_GSID_21627///CAS-1917-15-3///5-Methylpyromucic acid///Enamine_005593///AC1L2MHP///AC1Q2QTC///AC1Q2MO1///SCHEMBL143244///UNII-3J3M51P3V4///CHEMBL3183624///CHEBI:89918///CTK4E0771///ZINC62699///5-methyl-2-furanecarboxylic acid///2-Furancarboxylic acid,5-methyl-///5-Methyl furan-2-carboxylic acid///OVOCLWJUABOAPL-UHFFFAOYSA-N///3J3M51P3V4///HMS1409O05///ACN-S001660///ACT08259///NSC35552///Tox21_202200///Tox21_302827///ANW-49980///AR-1G8869///CM-992///GEO-01824///NSC-35552///RW3784///SBB005609///STK397467///AKOS000295878///CS19440///MCULE-6590848957///QC-3303///RS-0369///TRA0067380///VZ30481",null,90585,"CHEBI:89918","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89918",null,"C6H6O3","HMDB59735","http://www.hmdb.ca/metabolites/HMDB59735",null,"InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"5-methyl-2-furoic acid","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",0,1,0,74710,"http://pubchem.ncbi.nlm.nih.gov/compound/74710","chebi///hmdb","5-methyl-2-furoic acid///5-methylfuran-2-carboxylic acid///1917-15-3///5-Methyl-furan-2-carboxylic acid///5-Methyl-2-furancarboxylic acid///5-Methylfuran-2-carboxylicacid///2-Furancarboxylic acid, 5-methyl-///MFCD00092359///ST082328///DSSTox_CID_1627///DSSTox_RID_76243///DSSTox_GSID_21627///CAS-1917-15-3///5-Methylpyromucic acid///Enamine_005593///AC1L2MHP///AC1Q2QTC///AC1Q2MO1///SCHEMBL143244///UNII-3J3M51P3V4///CHEMBL3183624///CHEBI:89918///CTK4E0771///ZINC62699///5-methyl-2-furanecarboxylic acid///2-Furancarboxylic acid,5-methyl-///5-Methyl furan-2-carboxylic acid///OVOCLWJUABOAPL-UHFFFAOYSA-N///3J3M51P3V4///HMS1409O05///ACN-S001660///ACT08259///NSC35552///Tox21_202200///Tox21_302827///ANW-49980///AR-1G8869///CM-992///GEO-01824///NSC-35552///RW3784///SBB005609///STK397467///AKOS000295878///CS19440///MCULE-6590848957///QC-3303///RS-0369///TRA0067380///VZ30481",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6952743,1766155,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.019023895263672, 1546.0062255859375), (62.057109832763672, 1464.4754638671875), (62.374393463134766, 1382.8978271484375), (64.243728637695312, 1567.3670654296875), (65.039527893066406, 21895.681640625), (65.490203857421875, 1864.3160400390625), (83.049789428710938, 2100.04345703125), (93.034233093261719, 10004.1962890625), (93.070556640625, 2926.952880859375), (107.08618927001953, 2752.157470703125), (111.04462432861328, 2307.385498046875), (113.047119140625, 1821.0633544921875), (121.02901458740234, 68092.234375), (121.03958129882812, 2799.9951171875), (147.31683349609375, 1917.1834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LCOGJKFAVXDKBI-PHDIDXHHSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.20891807409E-3,"LCOGJKFAVXDKBI-PHDIDXHHSA-N",66446,"CHEBI:32577","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32577",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",{"$nulls":6},126.031694052,"isolevoglucosenone","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2","LCOGJKFAVXDKBI-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",0,1,0,5460915,"http://pubchem.ncbi.nlm.nih.gov/compound/5460915","chebi","isolevoglucosenone///(1R,5R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one///1,6-anhydro-2,3-dideoxy-beta-D-glycero-hex-2-enopyranos-4-ulose///AC1NUTWE///SCHEMBL489017///CHEBI:32577///ZINC22061529///HE259691///6,8-Dioxabicyclo3.2.1oct-3-en-2-one, -///6,8-DIOXABICYCLO[3.2.1]OCT-3-EN-2-ONE,(1R,5R)-///33647-85-7",null,66446,"CHEBI:32577","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32577",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",{"$nulls":6},126.031694052,"isolevoglucosenone","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2","LCOGJKFAVXDKBI-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",0,1,0,5460915,"http://pubchem.ncbi.nlm.nih.gov/compound/5460915","chebi","isolevoglucosenone///(1R,5R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one///1,6-anhydro-2,3-dideoxy-beta-D-glycero-hex-2-enopyranos-4-ulose///AC1NUTWE///SCHEMBL489017///CHEBI:32577///ZINC22061529///HE259691///6,8-Dioxabicyclo3.2.1oct-3-en-2-one, -///6,8-DIOXABICYCLO[3.2.1]OCT-3-EN-2-ONE,(1R,5R)-///33647-85-7",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6952743,1766155,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.019023895263672, 1546.0062255859375), (62.057109832763672, 1464.4754638671875), (62.374393463134766, 1382.8978271484375), (64.243728637695312, 1567.3670654296875), (65.039527893066406, 21895.681640625), (65.490203857421875, 1864.3160400390625), (83.049789428710938, 2100.04345703125), (93.034233093261719, 10004.1962890625), (93.070556640625, 2926.952880859375), (107.08618927001953, 2752.157470703125), (111.04462432861328, 2307.385498046875), (113.047119140625, 1821.0633544921875), (121.02901458740234, 68092.234375), (121.03958129882812, 2799.9951171875), (147.31683349609375, 1917.1834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QNXPRMJHYUHYKW-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.69813727774E-3,"QNXPRMJHYUHYKW-UHFFFAOYSA-N",101655,"CHEBI:76246","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76246","An alpha-diketone that is the 3,4-diketo derivative of 2-methyl-5-methylenefuran.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"CHEBI:76246","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N",0,1,0,72193704,"http://pubchem.ncbi.nlm.nih.gov/compound/72193704","chebi","CHEBI:76246///2-methyl-5-methylenefuran-3,4(2H,5H)-dione",null,101655,"CHEBI:76246","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76246","An alpha-diketone that is the 3,4-diketo derivative of 2-methyl-5-methylenefuran.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"CHEBI:76246","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N",0,1,0,72193704,"http://pubchem.ncbi.nlm.nih.gov/compound/72193704","chebi","CHEBI:76246///2-methyl-5-methylenefuran-3,4(2H,5H)-dione",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6952743,1766155,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.019023895263672, 1546.0062255859375), (62.057109832763672, 1464.4754638671875), (62.374393463134766, 1382.8978271484375), (64.243728637695312, 1567.3670654296875), (65.039527893066406, 21895.681640625), (65.490203857421875, 1864.3160400390625), (83.049789428710938, 2100.04345703125), (93.034233093261719, 10004.1962890625), (93.070556640625, 2926.952880859375), (107.08618927001953, 2752.157470703125), (111.04462432861328, 2307.385498046875), (113.047119140625, 1821.0633544921875), (121.02901458740234, 68092.234375), (121.03958129882812, 2799.9951171875), (147.31683349609375, 1917.1834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HITOXZPZGPXYHY-UJURSFKZSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.24847755437E-3,"HITOXZPZGPXYHY-UJURSFKZSA-N",41793,"CHEBI:30999","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30999",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1","HITOXZPZGPXYHY-UJURSFKZSA-N",{"$nulls":6},126.031694052,"Levoglucosenone","InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2","HITOXZPZGPXYHY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1","HITOXZPZGPXYHY-UJURSFKZSA-N",0,1,0,699486,"http://pubchem.ncbi.nlm.nih.gov/compound/699486","chebi","Levoglucosenone///37112-31-5///(1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one///UNII-B7N23SN1LB///B7N23SN1LB///CCRIS 4274///BRN 4859778///1,6-anhydro-3,4-dideoxy-beta-D-glycero-hex-3-enopyranos-2-ulose///(1S)-6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one///6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one, (1S)-///AC1Q2AOZ///SCHEMBL7155405///CHEBI:30999///ZINC78169///HITOXZPZGPXYHY-UJURSFKZSA-N///KST-1A4335///1820AE///AR-1A1668///ZINC00078169///AKOS006345460///OR22203///PS-4213///HE011812///HE339051///LS-62202///ZB002780///FT-0627810///L0150///1,6-Anhydro-3,4-dideoxyhex-3-enopyran-2-ulose///W-202534///(1S,?5R)?-6,8-Dioxabicyclo[3.2.1]oct-2-en-4-one",null,41793,"CHEBI:30999","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30999",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1","HITOXZPZGPXYHY-UJURSFKZSA-N",{"$nulls":6},126.031694052,"Levoglucosenone","InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2","HITOXZPZGPXYHY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1","HITOXZPZGPXYHY-UJURSFKZSA-N",0,1,0,699486,"http://pubchem.ncbi.nlm.nih.gov/compound/699486","chebi","Levoglucosenone///37112-31-5///(1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one///UNII-B7N23SN1LB///B7N23SN1LB///CCRIS 4274///BRN 4859778///1,6-anhydro-3,4-dideoxy-beta-D-glycero-hex-3-enopyranos-2-ulose///(1S)-6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one///6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one, (1S)-///AC1Q2AOZ///SCHEMBL7155405///CHEBI:30999///ZINC78169///HITOXZPZGPXYHY-UJURSFKZSA-N///KST-1A4335///1820AE///AR-1A1668///ZINC00078169///AKOS006345460///OR22203///PS-4213///HE011812///HE339051///LS-62202///ZB002780///FT-0627810///L0150///1,6-Anhydro-3,4-dideoxyhex-3-enopyran-2-ulose///W-202534///(1S,?5R)?-6,8-Dioxabicyclo[3.2.1]oct-2-en-4-one",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6952743,1766155,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.019023895263672, 1546.0062255859375), (62.057109832763672, 1464.4754638671875), (62.374393463134766, 1382.8978271484375), (64.243728637695312, 1567.3670654296875), (65.039527893066406, 21895.681640625), (65.490203857421875, 1864.3160400390625), (83.049789428710938, 2100.04345703125), (93.034233093261719, 10004.1962890625), (93.070556640625, 2926.952880859375), (107.08618927001953, 2752.157470703125), (111.04462432861328, 2307.385498046875), (113.047119140625, 1821.0633544921875), (121.02901458740234, 68092.234375), (121.03958129882812, 2799.9951171875), (147.31683349609375, 1917.1834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RSZZMVPSHLKFQY-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00736739943567,"RSZZMVPSHLKFQY-UHFFFAOYSA-N",172257,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",0,0,0,{"$nulls":5},172257,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",0,0,0,{"$nulls":5},349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6952743,1766155,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.019023895263672, 1546.0062255859375), (62.057109832763672, 1464.4754638671875), (62.374393463134766, 1382.8978271484375), (64.243728637695312, 1567.3670654296875), (65.039527893066406, 21895.681640625), (65.490203857421875, 1864.3160400390625), (83.049789428710938, 2100.04345703125), (93.034233093261719, 10004.1962890625), (93.070556640625, 2926.952880859375), (107.08618927001953, 2752.157470703125), (111.04462432861328, 2307.385498046875), (113.047119140625, 1821.0633544921875), (121.02901458740234, 68092.234375), (121.03958129882812, 2799.9951171875), (147.31683349609375, 1917.1834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HPIGCVXMBGOWTF-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00744940739779,"HPIGCVXMBGOWTF-UHFFFAOYSA-N",43513,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"ISOMALTOL","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",0,1,0,18898,"http://pubchem.ncbi.nlm.nih.gov/compound/18898","wikidata","ISOMALTOL///3420-59-5///1-(3-Hydroxy-2-furyl)ethanone///1-(3-hydroxyfuran-2-yl)ethanone///Ethanone, 1-(3-hydroxy-2-furanyl)-///UNII-76NST80C38///iso-maltol///AC1L2D1F///SCHEMBL27812///AC1Q5G47///CTK1C3985///CTK9A5716///3-hydroxyfuran-2-yl methyl ketone///76NST80C38///Ketone, 3-hydroxy-2-furyl methyl///1-(3-Hydroxy-2-furyl)ethanone #///1-(3-hydroxyfuran-2-yl)ethan-1-one///AKOS025296178///ZINC100217569///ZINC100878831///AK321676///HE029041///HE336639///3(2H)-Furanone, 2-(1-hydroxyethylidene)-///3B1-004539///88511-92-6",null,43513,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"ISOMALTOL","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",0,1,0,18898,"http://pubchem.ncbi.nlm.nih.gov/compound/18898","wikidata","ISOMALTOL///3420-59-5///1-(3-Hydroxy-2-furyl)ethanone///1-(3-hydroxyfuran-2-yl)ethanone///Ethanone, 1-(3-hydroxy-2-furanyl)-///UNII-76NST80C38///iso-maltol///AC1L2D1F///SCHEMBL27812///AC1Q5G47///CTK1C3985///CTK9A5716///3-hydroxyfuran-2-yl methyl ketone///76NST80C38///Ketone, 3-hydroxy-2-furyl methyl///1-(3-Hydroxy-2-furyl)ethanone #///1-(3-hydroxyfuran-2-yl)ethan-1-one///AKOS025296178///ZINC100217569///ZINC100878831///AK321676///HE029041///HE336639///3(2H)-Furanone, 2-(1-hydroxyethylidene)-///3B1-004539///88511-92-6",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7060739,1886605.875,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.475028991699219, 1250.2386474609375), (56.994560241699219, 1403.115966796875), (65.039573669433594, 15539.5390625), (69.064659118652344, 1551.511474609375), (88.039695739746094, 1990.373779296875), (93.033973693847656, 2070.23388671875), (97.515113830566406, 2015.1484375), (101.91417694091797, 1798.5908203125), (118.40859222412109, 1843.67041015625), (121.02903747558594, 70079.03125), (121.03860473632812, 2992.827880859375), (122.03193664550781, 1771.5902099609375), (131.04946899414062, 2099.68115234375), (146.33464050292969, 1842.1531982421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MMIJDRVRZBDRJA-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.29918396267e-07,"d":"3.30E-07"},"MMIJDRVRZBDRJA-UHFFFAOYSA-N",75372,{"$nulls":3},"C3H5N2O3P",{"$nulls":3},"InChI=1S/C3H5N2O3P/c6-3-4-1-2-9(7,8)5-3/h1-2H,(H3,4,5,6,7,8)","MMIJDRVRZBDRJA-UHFFFAOYSA-N",{"$nulls":5},"CPD0-2458",148.00377865,"phosphonocytosine","InChI=1S/C3H5N2O3P/c6-3-4-1-2-9(7,8)5-3/h1-2H,(H3,4,5,6,7,8)","MMIJDRVRZBDRJA-UHFFFAOYSA-N","InChI=1S/C3H5N2O3P/c6-3-4-1-2-9(7,8)5-3/h1-2H,(H3,4,5,6,7,8)","MMIJDRVRZBDRJA-UHFFFAOYSA-N",0,1,0,52940100,"http://pubchem.ncbi.nlm.nih.gov/compound/52940100","metacyc","phosphonocytosine",null,75372,{"$nulls":3},"C3H5N2O3P",{"$nulls":3},"InChI=1S/C3H5N2O3P/c6-3-4-1-2-9(7,8)5-3/h1-2H,(H3,4,5,6,7,8)","MMIJDRVRZBDRJA-UHFFFAOYSA-N",{"$nulls":5},"CPD0-2458",148.00377865,"phosphonocytosine","InChI=1S/C3H5N2O3P/c6-3-4-1-2-9(7,8)5-3/h1-2H,(H3,4,5,6,7,8)","MMIJDRVRZBDRJA-UHFFFAOYSA-N","InChI=1S/C3H5N2O3P/c6-3-4-1-2-9(7,8)5-3/h1-2H,(H3,4,5,6,7,8)","MMIJDRVRZBDRJA-UHFFFAOYSA-N",0,1,0,52940100,"http://pubchem.ncbi.nlm.nih.gov/compound/52940100","metacyc","phosphonocytosine",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7060739,1886605.875,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.475028991699219, 1250.2386474609375), (56.994560241699219, 1403.115966796875), (65.039573669433594, 15539.5390625), (69.064659118652344, 1551.511474609375), (88.039695739746094, 1990.373779296875), (93.033973693847656, 2070.23388671875), (97.515113830566406, 2015.1484375), (101.91417694091797, 1798.5908203125), (118.40859222412109, 1843.67041015625), (121.02903747558594, 70079.03125), (121.03860473632812, 2992.827880859375), (122.03193664550781, 1771.5902099609375), (131.04946899414062, 2099.68115234375), (146.33464050292969, 1842.1531982421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_LGRFSURHDFAFJT-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0166162044252,"LGRFSURHDFAFJT-UHFFFAOYSA-N",67476,"CHEBI:36605","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36605","The cyclic dicarboxylic anhydride that is the anhydride of phthalic acid.","C8H4O3",{"$nulls":3},"InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",{"$nulls":6},148.016043988,"PHTHALIC ANHYDRIDE","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",0,1,0,6811,"http://pubchem.ncbi.nlm.nih.gov/compound/6811","chebi///wikidata","PHTHALIC ANHYDRIDE///Isobenzofuran-1,3-dione///1,3-Isobenzofurandione///85-44-9///1,3-Dioxophthalan///1,3-Phthalandione///2-Benzofuran-1,3-dione///Phthalsaeureanhydrid///Phthalic acid anhydride///o-Phthalic acid anhydride///Phthalandione///Retarder esen///Retarder AK///Retarder PD///Vulkalent B/C///ESEN///1,2-Benzenedicarboxylic acid anhydride///Anidride ftalica///Ftaalzuuranhydride///Ftalowy bezwodnik///Anhydride phtalique///1,2-Benzenedicarboxylic anhydride///Ftalanhydrid///phtalic anhydride///Vulkalent B///NCI-C03601///Wiltrol P///RCRA waste number U190///TGL 6525///Ftalanhydrid [Czech]///CHEBI:36605///Anhydrid kyseliny ftalove///NSC 10431///Ftaalzuuranhydride [Dutch]///RCRA waste no. U190///UNII-UVL263I5BJ///1,3-dihydro-2-benzofuran-1,3-dione///Anidride ftalica [Italian]///Ftalowy bezwodnik [Polish]///Phthalic anhydride (molten)///Anhydride phtalique [French]///Isobenzofuran, 1,3-dihydro-1,3-dioxo-///Phthalsaeureanhydrid [German]///CCRIS 519///1,3-Isobenzofurandione,oxidized///HSDB 4012///Anhydrid kyseliny ftalove [Czech]///LGRFSURHDFAFJT-UHFFFAOYSA-N///EINECS 201-607-5///UN2214",null,67476,"CHEBI:36605","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36605","The cyclic dicarboxylic anhydride that is the anhydride of phthalic acid.","C8H4O3",{"$nulls":3},"InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",{"$nulls":6},148.016043988,"PHTHALIC ANHYDRIDE","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",0,1,0,6811,"http://pubchem.ncbi.nlm.nih.gov/compound/6811","chebi///wikidata","PHTHALIC ANHYDRIDE///Isobenzofuran-1,3-dione///1,3-Isobenzofurandione///85-44-9///1,3-Dioxophthalan///1,3-Phthalandione///2-Benzofuran-1,3-dione///Phthalsaeureanhydrid///Phthalic acid anhydride///o-Phthalic acid anhydride///Phthalandione///Retarder esen///Retarder AK///Retarder PD///Vulkalent B/C///ESEN///1,2-Benzenedicarboxylic acid anhydride///Anidride ftalica///Ftaalzuuranhydride///Ftalowy bezwodnik///Anhydride phtalique///1,2-Benzenedicarboxylic anhydride///Ftalanhydrid///phtalic anhydride///Vulkalent B///NCI-C03601///Wiltrol P///RCRA waste number U190///TGL 6525///Ftalanhydrid [Czech]///CHEBI:36605///Anhydrid kyseliny ftalove///NSC 10431///Ftaalzuuranhydride [Dutch]///RCRA waste no. U190///UNII-UVL263I5BJ///1,3-dihydro-2-benzofuran-1,3-dione///Anidride ftalica [Italian]///Ftalowy bezwodnik [Polish]///Phthalic anhydride (molten)///Anhydride phtalique [French]///Isobenzofuran, 1,3-dihydro-1,3-dioxo-///Phthalsaeureanhydrid [German]///CCRIS 519///1,3-Isobenzofurandione,oxidized///HSDB 4012///Anhydrid kyseliny ftalove [Czech]///LGRFSURHDFAFJT-UHFFFAOYSA-N///EINECS 201-607-5///UN2214",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7060739,1886605.875,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.475028991699219, 1250.2386474609375), (56.994560241699219, 1403.115966796875), (65.039573669433594, 15539.5390625), (69.064659118652344, 1551.511474609375), (88.039695739746094, 1990.373779296875), (93.033973693847656, 2070.23388671875), (97.515113830566406, 2015.1484375), (101.91417694091797, 1798.5908203125), (118.40859222412109, 1843.67041015625), (121.02903747558594, 70079.03125), (121.03860473632812, 2992.827880859375), (122.03193664550781, 1771.5902099609375), (131.04946899414062, 2099.68115234375), (146.33464050292969, 1842.1531982421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SXFSQZDSUWACKX-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000286203215531,"SXFSQZDSUWACKX-UHFFFAOYSA-N",117219,"CHEBI:16723///CHEBI:33574","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16723///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33574","A 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase.///The 2-oxo monocarboxylic acid anion derived from 4-methylthio-2-oxobutanoic acid. The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase.","C5H8O3S","HMDB01553","http://www.hmdb.ca/metabolites/HMDB01553",null,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",null,"C01180","http://www.genome.jp/dbget-bin/www_bget?C01180","LMFA01060170","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060170","CPD-479",148.019415116,"4-Methylthio-2-oxobutanoic acid","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",0,1,0,473,"http://pubchem.ncbi.nlm.nih.gov/compound/473","chebi///lipidmaps///metacyc///hmdb","4-Methylthio-2-oxobutanoic acid///4-methylthio-2-oxobutanoate///2-keto-4-methylthiobutyric acid///Methylthiobutyric acid///2-oxo-4-methylthiobutanoate///KMTB///ketomethiobutyric acid///2-oxo-4-methylthiobutanoic acid///583-92-6///alpha-Oxo-gamma-methylthiobutyric acid///4-(Methylsulfanyl)-2-oxobutanoic acid///Butanoic acid, 4-(methylthio)-2-oxo-///4-methylthio-2-ketobutanoate///2-oxo-4-methylthio-butanoic acid///2-oxomethionine///alpha-Oxomethionine///alpha-Ketomethionine///KMT///2-Ketothiomethylbutyric acid///gamma-Methiol-keto-butyric acid///S-Methyl-alpha-ketobutyric acid///2-Oxo-4-thiomethylbutyric acid///4-Methylthio-2-ketobutyric acid///2-Keto-4-methylthiobutanoic acid///4-(Methylthio)-2-oxobutanoic acid///AC1Q5RHU///AC1L19BD///alpha-Keto-methiolbutyric acid///SCHEMBL126896///CHEBI:33574///CTK5A8242///HMDB01553///4-Methylthio-2-ketobutanoic acid///SXFSQZDSUWACKX-UHFFFAOYSA-N///2-oxo-4-(methylthio)butyric acid///4-(Methylthio)-2-oxobutyric acid///BDBM154571///4-Methylmercapto-2-oxobutyric acid///4-methylsulfanyl-2-oxo-butanoicacid///4-methylsulfanyl-2-oxobutanoic acid///ZINC1532883///4-(methylthio)-2-oxo-butanoic acid///AR-1I1082///Butanoic acid, 4-methylthio-2-oxo-///LMFA01060170///UNII-286060413U///4-methylsulfanyl-2-oxo-butanoic acid///AKOS006222790///Butanoic acid,4-(methylthio)-2-oxo-///Butyric acid, 4-(methylthio)-2-oxo-",null,117219,"CHEBI:16723///CHEBI:33574","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16723///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33574","A 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase.///The 2-oxo monocarboxylic acid anion derived from 4-methylthio-2-oxobutanoic acid. The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase.","C5H8O3S","HMDB01553","http://www.hmdb.ca/metabolites/HMDB01553",null,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",null,"C01180","http://www.genome.jp/dbget-bin/www_bget?C01180","LMFA01060170","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060170","CPD-479",148.019415116,"4-Methylthio-2-oxobutanoic acid","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",0,1,0,473,"http://pubchem.ncbi.nlm.nih.gov/compound/473","chebi///lipidmaps///metacyc///hmdb","4-Methylthio-2-oxobutanoic acid///4-methylthio-2-oxobutanoate///2-keto-4-methylthiobutyric acid///Methylthiobutyric acid///2-oxo-4-methylthiobutanoate///KMTB///ketomethiobutyric acid///2-oxo-4-methylthiobutanoic acid///583-92-6///alpha-Oxo-gamma-methylthiobutyric acid///4-(Methylsulfanyl)-2-oxobutanoic acid///Butanoic acid, 4-(methylthio)-2-oxo-///4-methylthio-2-ketobutanoate///2-oxo-4-methylthio-butanoic acid///2-oxomethionine///alpha-Oxomethionine///alpha-Ketomethionine///KMT///2-Ketothiomethylbutyric acid///gamma-Methiol-keto-butyric acid///S-Methyl-alpha-ketobutyric acid///2-Oxo-4-thiomethylbutyric acid///4-Methylthio-2-ketobutyric acid///2-Keto-4-methylthiobutanoic acid///4-(Methylthio)-2-oxobutanoic acid///AC1Q5RHU///AC1L19BD///alpha-Keto-methiolbutyric acid///SCHEMBL126896///CHEBI:33574///CTK5A8242///HMDB01553///4-Methylthio-2-ketobutanoic acid///SXFSQZDSUWACKX-UHFFFAOYSA-N///2-oxo-4-(methylthio)butyric acid///4-(Methylthio)-2-oxobutyric acid///BDBM154571///4-Methylmercapto-2-oxobutyric acid///4-methylsulfanyl-2-oxo-butanoicacid///4-methylsulfanyl-2-oxobutanoic acid///ZINC1532883///4-(methylthio)-2-oxo-butanoic acid///AR-1I1082///Butanoic acid, 4-methylthio-2-oxo-///LMFA01060170///UNII-286060413U///4-methylsulfanyl-2-oxo-butanoic acid///AKOS006222790///Butanoic acid,4-(methylthio)-2-oxo-///Butyric acid, 4-(methylthio)-2-oxo-",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7060739,1886605.875,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.475028991699219, 1250.2386474609375), (56.994560241699219, 1403.115966796875), (65.039573669433594, 15539.5390625), (69.064659118652344, 1551.511474609375), (88.039695739746094, 1990.373779296875), (93.033973693847656, 2070.23388671875), (97.515113830566406, 2015.1484375), (101.91417694091797, 1798.5908203125), (118.40859222412109, 1843.67041015625), (121.02903747558594, 70079.03125), (121.03860473632812, 2992.827880859375), (122.03193664550781, 1771.5902099609375), (131.04946899414062, 2099.68115234375), (146.33464050292969, 1842.1531982421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OSOUNOBYRMOXQQ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000531804284012,"OSOUNOBYRMOXQQ-UHFFFAOYSA-N",89864,{"$nulls":3},"C7H7Cl",{"$nulls":3},"InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N",{"$nulls":5},"CPD-10654",126.023627904,"3-Chlorotoluene","InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N","InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N",0,1,0,7931,"http://pubchem.ncbi.nlm.nih.gov/compound/7931","metacyc","3-Chlorotoluene///1-Chloro-3-methylbenzene///M-CHLOROTOLUENE///108-41-8///m-Tolyl chloride///Benzene, 1-chloro-3-methyl-///3-Chloro-1-methylbenzene///Toluene, m-chloro-///1-Methyl-3-chlorobenzene///meta-Chlorotoluene///OSOUNOBYRMOXQQ-UHFFFAOYSA-N///NSC 8767///m-Toluylchloride///PubChem3678///ACMC-1BYRH///AC1L1PVR///TOLUENE,3-CHLORO///1-Chloro-5-methylbenzene///DSSTox_CID_7852///1-chloro-3-methyl-benzene///AC1Q2QN6///3-METHYLCHLOROBENZENE///DSSTox_RID_78590///CHLOROTOLUENE (3-)///DSSTox_GSID_27852///SCHEMBL12595///Toluene, m-chloro- (8CI)///1-chloranyl-3-methyl-benzene///KSC491K8D///UNII-5K8172K9TT///138509_ALDRICH///36696_RIEDEL///PARAGOS 530095///SCHEMBL4699111///CHEMBL1797289///36696_FLUKA///CTK3J1581///NSC8767///5K8172K9TT///METHYL, (3-CHLOROPHENYL)-///NSC-8767///ZINC1648222///EINECS 203-580-5///Tox21_300922///ANW-15939///AR-1F2807///ZINC01648222///AKOS000120610///AS02842///MCULE-9550807032",null,89864,{"$nulls":3},"C7H7Cl",{"$nulls":3},"InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N",{"$nulls":5},"CPD-10654",126.023627904,"3-Chlorotoluene","InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N","InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N",0,1,0,7931,"http://pubchem.ncbi.nlm.nih.gov/compound/7931","metacyc","3-Chlorotoluene///1-Chloro-3-methylbenzene///M-CHLOROTOLUENE///108-41-8///m-Tolyl chloride///Benzene, 1-chloro-3-methyl-///3-Chloro-1-methylbenzene///Toluene, m-chloro-///1-Methyl-3-chlorobenzene///meta-Chlorotoluene///OSOUNOBYRMOXQQ-UHFFFAOYSA-N///NSC 8767///m-Toluylchloride///PubChem3678///ACMC-1BYRH///AC1L1PVR///TOLUENE,3-CHLORO///1-Chloro-5-methylbenzene///DSSTox_CID_7852///1-chloro-3-methyl-benzene///AC1Q2QN6///3-METHYLCHLOROBENZENE///DSSTox_RID_78590///CHLOROTOLUENE (3-)///DSSTox_GSID_27852///SCHEMBL12595///Toluene, m-chloro- (8CI)///1-chloranyl-3-methyl-benzene///KSC491K8D///UNII-5K8172K9TT///138509_ALDRICH///36696_RIEDEL///PARAGOS 530095///SCHEMBL4699111///CHEMBL1797289///36696_FLUKA///CTK3J1581///NSC8767///5K8172K9TT///METHYL, (3-CHLOROPHENYL)-///NSC-8767///ZINC1648222///EINECS 203-580-5///Tox21_300922///ANW-15939///AR-1F2807///ZINC01648222///AKOS000120610///AS02842///MCULE-9550807032",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7060739,1886605.875,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.475028991699219, 1250.2386474609375), (56.994560241699219, 1403.115966796875), (65.039573669433594, 15539.5390625), (69.064659118652344, 1551.511474609375), (88.039695739746094, 1990.373779296875), (93.033973693847656, 2070.23388671875), (97.515113830566406, 2015.1484375), (101.91417694091797, 1798.5908203125), (118.40859222412109, 1843.67041015625), (121.02903747558594, 70079.03125), (121.03860473632812, 2992.827880859375), (122.03193664550781, 1771.5902099609375), (131.04946899414062, 2099.68115234375), (146.33464050292969, 1842.1531982421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KCXMKQUNVWSEMD-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.29642551156E-3,"KCXMKQUNVWSEMD-UHFFFAOYSA-N",60115,"CHEBI:615597","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:615597","A member of the class of  benzyl chlorides that is toluene substituted on the alpha-carbon with chlorine.","C7H7Cl","HMDB59882","http://www.hmdb.ca/metabolites/HMDB59882",null,"InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","KCXMKQUNVWSEMD-UHFFFAOYSA-N",null,"C19167","http://www.genome.jp/dbget-bin/www_bget?C19167",{"$nulls":3},126.023627904,"BENZYL CHLORIDE","InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","KCXMKQUNVWSEMD-UHFFFAOYSA-N","InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","KCXMKQUNVWSEMD-UHFFFAOYSA-N",0,1,0,7503,"http://pubchem.ncbi.nlm.nih.gov/compound/7503","chebi///wikidata///hmdb","BENZYL CHLORIDE///(Chloromethyl)benzene///100-44-7///Benzylchloride///Chloromethylbenzene///alpha-Chlorotoluene///Benzene, (chloromethyl)-///Benzylchlorid///Tolyl chloride///Chlorophenylmethane///Chlorure de benzyle///CHLOROTOLUENE///Toluene, ar-chloro-///Benzene, chloromethyl-///benzyl-chloride///NCI-C06360///RCRA waste number P028///chloromethyl-benzene///Oxsol 10///.alpha.-Chlorotoluene///.omega.-Chlorotoluene///Benzile (cloruro di)///Benzyle (chlorure de)///Benzylchlorid [German]///Toluene, alpha-chloro-///NSC 8043///RCRA waste no. P028///Toluene, .alpha.-chloro-///CCRIS 79///Chlorure de benzyle [French]///UNII-83H19HW7K6///HSDB 368///Benzile (cloruro di) [Italian]///Benzyle (chlorure de) [French]///CHEBI:615597///KCXMKQUNVWSEMD-UHFFFAOYSA-N///EINECS 202-853-6///EINECS 246-698-2///SBB040645///UN1738///BRN 0471308///AI3-15518///Benzyl chloride-(ring-13C6)///benzyi chloride///a-Chlorotoluene///omega-Chlorotoluene///alpha-chloro-toluene///Benzile(cloruro di)///Phenylmethyl chloride///Benzyle(chlorure de)///(Chloromethyl)-benzene///1-(chloromethyl)benzene///ACMC-1BSIO///AC1L1OWP///C6H5CH2Cl///DSSTox_CID_153///TOLUENE,ALPHA-CHLORO///AC1Q3U1S///AC1Q3U9J///SCHEMBL7413///WLN: G1R///DSSTox_RID_75405///DSSTox_GSID_20153///Benzyl chloride, unstabilized///METHYL, CHLOROPHENYL-///KSC163A7T///63868_ALDRICH///185558_ALDRICH///643661_ALDRICH///Benzene, (chloromethyl)- (VA///CHEMBL498878///63861_FLUKA///63862_FLUKA///63868_FLUKA///NSC8043///83H19HW7K6///NSC-8043///ZINC1586371///Tox21_200266///ANW-42399///AR-1H9678///LS-305///ZINC01586371///AKOS000118784///Benzyl chloride [UN1738] [Poison]///MCULE-5056501597///RP19719///TRA0066090///UN 1738///Benzyl chloride [UN1738]  [Poison]///NCGC00090818-01///NCGC00090818-02///NCGC00257820-01///AJ-27548///AK110173///BC210975///CAS-100-44-7///CJ-05522///CJ-25238///OR000552///OR252253///OR252254///OR252255///OR259267///SC-19574///DB-058434///KB-200535///LS-154029///B0412///FT-0622815///ST24026336///ST50214092///C19167///29457-EP2272817A1///29457-EP2277878A1///29457-EP2284157A1///29457-EP2298746A1///29457-EP2305668A1///29457-EP2308875A1///29457-EP2311825A1///29457-EP2311842A2///29457-EP2371831A1///41092-EP2298734A2///41092-EP2305668A1///41092-EP2308873A1///41092-EP2311831A1///108795-EP2284166A1///108795-EP2298762A2///108795-EP2298769A1///4-05-00-00809 (Beilstein Handbook Reference)///3B4-0906///I01-4511///Q-200697///F2190-0251///Benzyl chloride, unstabilized [UN1738]  [Poison, Corrosive]///Benzyl chloride, unstabilized [UN1738] [Poison, Corrosive]///InChI=1/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H///27987-13-9///9CL",null,60115,"CHEBI:615597","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:615597","A member of the class of  benzyl chlorides that is toluene substituted on the alpha-carbon with chlorine.","C7H7Cl","HMDB59882","http://www.hmdb.ca/metabolites/HMDB59882",null,"InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","KCXMKQUNVWSEMD-UHFFFAOYSA-N",null,"C19167","http://www.genome.jp/dbget-bin/www_bget?C19167",{"$nulls":3},126.023627904,"BENZYL CHLORIDE","InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","KCXMKQUNVWSEMD-UHFFFAOYSA-N","InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","KCXMKQUNVWSEMD-UHFFFAOYSA-N",0,1,0,7503,"http://pubchem.ncbi.nlm.nih.gov/compound/7503","chebi///wikidata///hmdb","BENZYL CHLORIDE///(Chloromethyl)benzene///100-44-7///Benzylchloride///Chloromethylbenzene///alpha-Chlorotoluene///Benzene, (chloromethyl)-///Benzylchlorid///Tolyl chloride///Chlorophenylmethane///Chlorure de benzyle///CHLOROTOLUENE///Toluene, ar-chloro-///Benzene, chloromethyl-///benzyl-chloride///NCI-C06360///RCRA waste number P028///chloromethyl-benzene///Oxsol 10///.alpha.-Chlorotoluene///.omega.-Chlorotoluene///Benzile (cloruro di)///Benzyle (chlorure de)///Benzylchlorid [German]///Toluene, alpha-chloro-///NSC 8043///RCRA waste no. P028///Toluene, .alpha.-chloro-///CCRIS 79///Chlorure de benzyle [French]///UNII-83H19HW7K6///HSDB 368///Benzile (cloruro di) [Italian]///Benzyle (chlorure de) [French]///CHEBI:615597///KCXMKQUNVWSEMD-UHFFFAOYSA-N///EINECS 202-853-6///EINECS 246-698-2///SBB040645///UN1738///BRN 0471308///AI3-15518///Benzyl chloride-(ring-13C6)///benzyi chloride///a-Chlorotoluene///omega-Chlorotoluene///alpha-chloro-toluene///Benzile(cloruro di)///Phenylmethyl chloride///Benzyle(chlorure de)///(Chloromethyl)-benzene///1-(chloromethyl)benzene///ACMC-1BSIO///AC1L1OWP///C6H5CH2Cl///DSSTox_CID_153///TOLUENE,ALPHA-CHLORO///AC1Q3U1S///AC1Q3U9J///SCHEMBL7413///WLN: G1R///DSSTox_RID_75405///DSSTox_GSID_20153///Benzyl chloride, unstabilized///METHYL, CHLOROPHENYL-///KSC163A7T///63868_ALDRICH///185558_ALDRICH///643661_ALDRICH///Benzene, (chloromethyl)- (VA///CHEMBL498878///63861_FLUKA///63862_FLUKA///63868_FLUKA///NSC8043///83H19HW7K6///NSC-8043///ZINC1586371///Tox21_200266///ANW-42399///AR-1H9678///LS-305///ZINC01586371///AKOS000118784///Benzyl chloride [UN1738] [Poison]///MCULE-5056501597///RP19719///TRA0066090///UN 1738///Benzyl chloride [UN1738]  [Poison]///NCGC00090818-01///NCGC00090818-02///NCGC00257820-01///AJ-27548///AK110173///BC210975///CAS-100-44-7///CJ-05522///CJ-25238///OR000552///OR252253///OR252254///OR252255///OR259267///SC-19574///DB-058434///KB-200535///LS-154029///B0412///FT-0622815///ST24026336///ST50214092///C19167///29457-EP2272817A1///29457-EP2277878A1///29457-EP2284157A1///29457-EP2298746A1///29457-EP2305668A1///29457-EP2308875A1///29457-EP2311825A1///29457-EP2311842A2///29457-EP2371831A1///41092-EP2298734A2///41092-EP2305668A1///41092-EP2308873A1///41092-EP2311831A1///108795-EP2284166A1///108795-EP2298762A2///108795-EP2298769A1///4-05-00-00809 (Beilstein Handbook Reference)///3B4-0906///I01-4511///Q-200697///F2190-0251///Benzyl chloride, unstabilized [UN1738]  [Poison, Corrosive]///Benzyl chloride, unstabilized [UN1738] [Poison, Corrosive]///InChI=1/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H///27987-13-9///9CL",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7060739,1886605.875,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.475028991699219, 1250.2386474609375), (56.994560241699219, 1403.115966796875), (65.039573669433594, 15539.5390625), (69.064659118652344, 1551.511474609375), (88.039695739746094, 1990.373779296875), (93.033973693847656, 2070.23388671875), (97.515113830566406, 2015.1484375), (101.91417694091797, 1798.5908203125), (118.40859222412109, 1843.67041015625), (121.02903747558594, 70079.03125), (121.03860473632812, 2992.827880859375), (122.03193664550781, 1771.5902099609375), (131.04946899414062, 2099.68115234375), (146.33464050292969, 1842.1531982421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NPDACUSDTOMAMK-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000531804284012,"NPDACUSDTOMAMK-UHFFFAOYSA-N",82663,"CHEBI:34401","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34401",null,"C7H7Cl",{"$nulls":3},"InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3","NPDACUSDTOMAMK-UHFFFAOYSA-N",null,"C14451","http://www.genome.jp/dbget-bin/www_bget?C14451",null,null,"CPD-7697",126.023627904,"4-Chlorotoluene","InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3","NPDACUSDTOMAMK-UHFFFAOYSA-N","InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3","NPDACUSDTOMAMK-UHFFFAOYSA-N",0,1,0,7810,"http://pubchem.ncbi.nlm.nih.gov/compound/7810","chebi///metacyc","4-Chlorotoluene///1-Chloro-4-methylbenzene///106-43-4///P-CHLOROTOLUENE///p-Tolyl chloride///Benzene, 1-chloro-4-methyl-///Toluene, p-chloro-///1-Methyl-4-chlorobenzene///4-Chloro-1-methylbenzene///para-Chlorotoluene///NSC 404114///CCRIS 6000///CHEBI:34401///HSDB 1343///NPDACUSDTOMAMK-UHFFFAOYSA-N///EINECS 203-397-0///SBB040887///AI3-16045///DSSTox_CID_4814///DSSTox_RID_77540///DSSTox_GSID_24814///CAS-106-43-4///parachloro toluene///4-tolyl chloride///4-methylchlorobenzene///4-methylphenylchloride///4-methyl-chlorobenzene///4-methylphenyl chloride///PubChem19750///AC1L1PLO///AC1Q2QSP///TOLUENE,4-CHLORO///1-chloro-4-methyl-benzene///WLN: GR D1///SCHEMBL12679///KSC175Q2D///47798_SUPELCO///BIDD:ER0277///UNII-Q8R236H42N///111929_ALDRICH///36697_RIEDEL///CHEMBL1797268///26550_FLUKA///36697_FLUKA///CTK0H5821///Q8R236H42N///ZINC1596323///Tox21_201408///Tox21_300346///ANW-15347",null,82663,"CHEBI:34401","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34401",null,"C7H7Cl",{"$nulls":3},"InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3","NPDACUSDTOMAMK-UHFFFAOYSA-N",null,"C14451","http://www.genome.jp/dbget-bin/www_bget?C14451",null,null,"CPD-7697",126.023627904,"4-Chlorotoluene","InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3","NPDACUSDTOMAMK-UHFFFAOYSA-N","InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3","NPDACUSDTOMAMK-UHFFFAOYSA-N",0,1,0,7810,"http://pubchem.ncbi.nlm.nih.gov/compound/7810","chebi///metacyc","4-Chlorotoluene///1-Chloro-4-methylbenzene///106-43-4///P-CHLOROTOLUENE///p-Tolyl chloride///Benzene, 1-chloro-4-methyl-///Toluene, p-chloro-///1-Methyl-4-chlorobenzene///4-Chloro-1-methylbenzene///para-Chlorotoluene///NSC 404114///CCRIS 6000///CHEBI:34401///HSDB 1343///NPDACUSDTOMAMK-UHFFFAOYSA-N///EINECS 203-397-0///SBB040887///AI3-16045///DSSTox_CID_4814///DSSTox_RID_77540///DSSTox_GSID_24814///CAS-106-43-4///parachloro toluene///4-tolyl chloride///4-methylchlorobenzene///4-methylphenylchloride///4-methyl-chlorobenzene///4-methylphenyl chloride///PubChem19750///AC1L1PLO///AC1Q2QSP///TOLUENE,4-CHLORO///1-chloro-4-methyl-benzene///WLN: GR D1///SCHEMBL12679///KSC175Q2D///47798_SUPELCO///BIDD:ER0277///UNII-Q8R236H42N///111929_ALDRICH///36697_RIEDEL///CHEMBL1797268///26550_FLUKA///36697_FLUKA///CTK0H5821///Q8R236H42N///ZINC1596323///Tox21_201408///Tox21_300346///ANW-15347",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7060739,1886605.875,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.475028991699219, 1250.2386474609375), (56.994560241699219, 1403.115966796875), (65.039573669433594, 15539.5390625), (69.064659118652344, 1551.511474609375), (88.039695739746094, 1990.373779296875), (93.033973693847656, 2070.23388671875), (97.515113830566406, 2015.1484375), (101.91417694091797, 1798.5908203125), (118.40859222412109, 1843.67041015625), (121.02903747558594, 70079.03125), (121.03860473632812, 2992.827880859375), (122.03193664550781, 1771.5902099609375), (131.04946899414062, 2099.68115234375), (146.33464050292969, 1842.1531982421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DLEGDLSLRSOURQ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":6.54755041841e-05,"d":"6.55E-05"},"DLEGDLSLRSOURQ-UHFFFAOYSA-N",23075,{"$nulls":3},"C4H5F3O",{"$nulls":3},"InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",{"$nulls":6},126.02924944,"FLUROXENE","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",0,1,0,9844,"http://pubchem.ncbi.nlm.nih.gov/compound/9844","wikidata","FLUROXENE///2,2,2-Trifluoroethyl vinyl ether///406-90-6///(2,2,2-Trifluoroethoxy)ethene///Fluoromar///Flurossene [DCIT]///Fluroxenum [INN-Latin]///Ethene, (2,2,2-trifluoroethoxy)-///Fluroxeno [INN-Spanish]///UNII-FO7JHA3G03///C4H5F3O///2-ethenoxy-1,1,1-trifluoroethane///Fluroxene [Anaesthetics, volatile]///EINECS 206-977-1///Ether, 2,2,2-trifluoroethyl vinyl///BRN 1745876///Flurossene///Fluroxenum///Fluroxeno///Fluoromar (TN)///Fluroxene (USAN)///ACMC-1AFWH///Fluroxene [USAN:INN]///AC1L1TYA///Fluroxene [USAN:INN:NF]///FO7JHA3G03///SCHEMBL60167///AC1Q4K88///CHEMBL141446///CTK4I3570///(2,2,2-Trifluoroethoxy)ethylene///DLEGDLSLRSOURQ-UHFFFAOYSA-N///HMS3264D10///KST-1A4827///Pharmakon1600-01506162///2,2,2-trifluoro-1-vinyloxyethane///Ethene,(2,2,2-trifluoroethoxy)-///HY-B1163///ZINC2040641///AR-1A1815///NSC760364///PC4526///SBB085620///ZINC02040641///AKOS009159362///2,2,2-TRIFLUOROETHYLVINYLETHER///CCG-213622///CS-4763///NSC-760364///2-ethenoxy-1,1,1-tris(fluoranyl)ethane///CJ-32404///KB-16190///LS-67893///OR022963///OR168230///TC-171524///FT-0609045///X2021///D04237///A825240///I14-90534",null,23075,{"$nulls":3},"C4H5F3O",{"$nulls":3},"InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",{"$nulls":6},126.02924944,"FLUROXENE","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",0,1,0,9844,"http://pubchem.ncbi.nlm.nih.gov/compound/9844","wikidata","FLUROXENE///2,2,2-Trifluoroethyl vinyl ether///406-90-6///(2,2,2-Trifluoroethoxy)ethene///Fluoromar///Flurossene [DCIT]///Fluroxenum [INN-Latin]///Ethene, (2,2,2-trifluoroethoxy)-///Fluroxeno [INN-Spanish]///UNII-FO7JHA3G03///C4H5F3O///2-ethenoxy-1,1,1-trifluoroethane///Fluroxene [Anaesthetics, volatile]///EINECS 206-977-1///Ether, 2,2,2-trifluoroethyl vinyl///BRN 1745876///Flurossene///Fluroxenum///Fluroxeno///Fluoromar (TN)///Fluroxene (USAN)///ACMC-1AFWH///Fluroxene [USAN:INN]///AC1L1TYA///Fluroxene [USAN:INN:NF]///FO7JHA3G03///SCHEMBL60167///AC1Q4K88///CHEMBL141446///CTK4I3570///(2,2,2-Trifluoroethoxy)ethylene///DLEGDLSLRSOURQ-UHFFFAOYSA-N///HMS3264D10///KST-1A4827///Pharmakon1600-01506162///2,2,2-trifluoro-1-vinyloxyethane///Ethene,(2,2,2-trifluoroethoxy)-///HY-B1163///ZINC2040641///AR-1A1815///NSC760364///PC4526///SBB085620///ZINC02040641///AKOS009159362///2,2,2-TRIFLUOROETHYLVINYLETHER///CCG-213622///CS-4763///NSC-760364///2-ethenoxy-1,1,1-tris(fluoranyl)ethane///CJ-32404///KB-16190///LS-67893///OR022963///OR168230///TC-171524///FT-0609045///X2021///D04237///A825240///I14-90534",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7060739,1886605.875,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.475028991699219, 1250.2386474609375), (56.994560241699219, 1403.115966796875), (65.039573669433594, 15539.5390625), (69.064659118652344, 1551.511474609375), (88.039695739746094, 1990.373779296875), (93.033973693847656, 2070.23388671875), (97.515113830566406, 2015.1484375), (101.91417694091797, 1798.5908203125), (118.40859222412109, 1843.67041015625), (121.02903747558594, 70079.03125), (121.03860473632812, 2992.827880859375), (122.03193664550781, 1771.5902099609375), (131.04946899414062, 2099.68115234375), (146.33464050292969, 1842.1531982421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RFTMILUWMDIPHH-NSCUHMNNSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000924531289374,"RFTMILUWMDIPHH-NSCUHMNNSA-N",106315,{"$nulls":3},"C6H6O3","HMDB32651","http://www.hmdb.ca/metabolites/HMDB32651",null,"InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",{"$nulls":6},126.031694052,"3-Hexenal,2,5-dioxo-","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3","RFTMILUWMDIPHH-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",0,1,0,13433797,"http://pubchem.ncbi.nlm.nih.gov/compound/13433797","hmdb","3-Hexenal,2,5-dioxo-///2,5-Dioxo-3-hexenal///ZINC15121707///AKOS022633191",null,106315,{"$nulls":3},"C6H6O3","HMDB32651","http://www.hmdb.ca/metabolites/HMDB32651",null,"InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",{"$nulls":6},126.031694052,"3-Hexenal,2,5-dioxo-","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3","RFTMILUWMDIPHH-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",0,1,0,13433797,"http://pubchem.ncbi.nlm.nih.gov/compound/13433797","hmdb","3-Hexenal,2,5-dioxo-///2,5-Dioxo-3-hexenal///ZINC15121707///AKOS022633191",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
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[149,6.7060739,1886605.875,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.475028991699219, 1250.2386474609375), (56.994560241699219, 1403.115966796875), (65.039573669433594, 15539.5390625), (69.064659118652344, 1551.511474609375), (88.039695739746094, 1990.373779296875), (93.033973693847656, 2070.23388671875), (97.515113830566406, 2015.1484375), (101.91417694091797, 1798.5908203125), (118.40859222412109, 1843.67041015625), (121.02903747558594, 70079.03125), (121.03860473632812, 2992.827880859375), (122.03193664550781, 1771.5902099609375), (131.04946899414062, 2099.68115234375), (146.33464050292969, 1842.1531982421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WQGWDDDVZFFDIG-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000565902582938,"WQGWDDDVZFFDIG-UHFFFAOYSA-N",136231,"CHEBI:16164","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16164","A  benzenetriol carrying hydroxy groups at positions 1, 2 and 3.","C6H6O3","HMDB13674","http://www.hmdb.ca/metabolites/HMDB13674",null,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",null,"C01108","http://www.genome.jp/dbget-bin/www_bget?C01108",null,null,"PYROGALLOL",126.031694052,"pyrogallol","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",0,1,0,1057,"http://pubchem.ncbi.nlm.nih.gov/compound/1057","chebi///wikidata///metacyc///hmdb","pyrogallol///benzene-1,2,3-triol///1,2,3-trihydroxybenzene///pyrogallic acid///87-66-1///1,2,3-benzenetriol///Fouramine Brown AP///fourrine PG///fourrine 85///Pyro///Piral///C.I. Oxidation Base 32///fouramine base ap///Benzenetriol///C.I. 76515///1,2,3-Trihydroxybenzen///Benzene, 1,2,3-trihydroxy-///2,3-Dihydroxyphenol///CI Oxidation Base 32///NSC 5035///UNII-01Y4A2QXY0///CCRIS 1940///CHEMBL307145///HSDB 794///CHEBI:16164///1,2,3-Trihydroxybenzen [Czech]///WQGWDDDVZFFDIG-UHFFFAOYSA-N///1,2,3-TRIHYDROXY-BENZENE///EINECS 201-762-9///BRN 0907431///NCGC00091507-01///CI 76515///AI3-00709///DSSTox_CID_5983///DSSTox_RID_77980///DSSTox_GSID_25983///35296-77-6///1,2,3-Trihydroxybenzen (CZECH)///2,2',2\"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]///CAS-87-66-1///GMN///PYG///Pyrogallol polymer///Pyrogallol [NF]///Pyrogallol solution///1,3-Benzenetriol///PYROP///Pyrogallol [NF X]///1,3-Trihydroxybenzen///1,3-Trihydroxybenzene",null,136231,"CHEBI:16164","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16164","A  benzenetriol carrying hydroxy groups at positions 1, 2 and 3.","C6H6O3","HMDB13674","http://www.hmdb.ca/metabolites/HMDB13674",null,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",null,"C01108","http://www.genome.jp/dbget-bin/www_bget?C01108",null,null,"PYROGALLOL",126.031694052,"pyrogallol","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",0,1,0,1057,"http://pubchem.ncbi.nlm.nih.gov/compound/1057","chebi///wikidata///metacyc///hmdb","pyrogallol///benzene-1,2,3-triol///1,2,3-trihydroxybenzene///pyrogallic acid///87-66-1///1,2,3-benzenetriol///Fouramine Brown AP///fourrine PG///fourrine 85///Pyro///Piral///C.I. Oxidation Base 32///fouramine base ap///Benzenetriol///C.I. 76515///1,2,3-Trihydroxybenzen///Benzene, 1,2,3-trihydroxy-///2,3-Dihydroxyphenol///CI Oxidation Base 32///NSC 5035///UNII-01Y4A2QXY0///CCRIS 1940///CHEMBL307145///HSDB 794///CHEBI:16164///1,2,3-Trihydroxybenzen [Czech]///WQGWDDDVZFFDIG-UHFFFAOYSA-N///1,2,3-TRIHYDROXY-BENZENE///EINECS 201-762-9///BRN 0907431///NCGC00091507-01///CI 76515///AI3-00709///DSSTox_CID_5983///DSSTox_RID_77980///DSSTox_GSID_25983///35296-77-6///1,2,3-Trihydroxybenzen (CZECH)///2,2',2\"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]///CAS-87-66-1///GMN///PYG///Pyrogallol polymer///Pyrogallol [NF]///Pyrogallol solution///1,3-Benzenetriol///PYROP///Pyrogallol [NF X]///1,3-Trihydroxybenzen///1,3-Trihydroxybenzene",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7060739,1886605.875,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.475028991699219, 1250.2386474609375), (56.994560241699219, 1403.115966796875), (65.039573669433594, 15539.5390625), (69.064659118652344, 1551.511474609375), (88.039695739746094, 1990.373779296875), (93.033973693847656, 2070.23388671875), (97.515113830566406, 2015.1484375), (101.91417694091797, 1798.5908203125), (118.40859222412109, 1843.67041015625), (121.02903747558594, 70079.03125), (121.03860473632812, 2992.827880859375), (122.03193664550781, 1771.5902099609375), (131.04946899414062, 2099.68115234375), (146.33464050292969, 1842.1531982421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GGNQRNBDZQJCCN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000565902582938,"GGNQRNBDZQJCCN-UHFFFAOYSA-N",34729,"CHEBI:16971","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16971","A benzenetriol carrying hydroxy groups at positions 1, 2 and 4.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",null,"C02814","http://www.genome.jp/dbget-bin/www_bget?C02814",null,null,"CPD-8130",126.031694052,"1,2,4-BENZENETRIOL","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",0,1,0,10787,"http://pubchem.ncbi.nlm.nih.gov/compound/10787","chebi///wikidata///metacyc","1,2,4-BENZENETRIOL///1,2,4-Trihydroxybenzene///Benzene-1,2,4-triol///Hydroxyhydroquinone///533-73-3///Hydroxyquinol///Oxyhydroquinone///2,5-Dihydroxyphenol///4-Hydroxycatechol///1,3,4-Benzenetriol///Hydroquinone, hydroxy-///1,3,4-Trihydroxybenzene///Oxyhydrochinon///Oxyhydrochinon [German]///NSC 2818///CCRIS 2987///CHEBI:16971///GGNQRNBDZQJCCN-UHFFFAOYSA-N///EINECS 208-575-1///BRN 2042863///AI3-19361///1,4-Benzenetriol///Benzene-1,4-triol///1,4-Trihydroxybenzene///monohydroxy hydroquinone///AC1L1VXZ///WLN: QR BQ DQ///bmse000831///1,2,4-trihydroxy benzene///AC1Q78MW///ACMC-1B10C///SCHEMBL33527///2-Hydroxy-1,4-hydroquinone///2-Hydroxy-p-benzohydroquinone///KSC270C4D///UNII-173O8B04RD///173401_ALDRICH///CHEMBL3092389///CTK1H0141///NSC2818///173O8B04RD///ZINC388437///NSC-2818///ANW-31724///c0264///CT-052///ZINC00388437///AKOS015889832///AS00200///TRA0047808///AC-12373///AK164434///AN-45655///CJ-03250///KB-09993///LS-32260///OR000528///P155///SC-17701///SY004215///ZB011514///AB1008679///DB-018727///TR-018878///FT-0606254///ST51051808///8-AMINO-1-NAPHTHOL-3,6-SULPHONIC ACID///C02814///K-9683///4-06-00-07338 (Beilstein Handbook Reference)///Q-200056///2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-5-HYDROXY///InChI=1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9///HQN",null,34729,"CHEBI:16971","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16971","A benzenetriol carrying hydroxy groups at positions 1, 2 and 4.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",null,"C02814","http://www.genome.jp/dbget-bin/www_bget?C02814",null,null,"CPD-8130",126.031694052,"1,2,4-BENZENETRIOL","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",0,1,0,10787,"http://pubchem.ncbi.nlm.nih.gov/compound/10787","chebi///wikidata///metacyc","1,2,4-BENZENETRIOL///1,2,4-Trihydroxybenzene///Benzene-1,2,4-triol///Hydroxyhydroquinone///533-73-3///Hydroxyquinol///Oxyhydroquinone///2,5-Dihydroxyphenol///4-Hydroxycatechol///1,3,4-Benzenetriol///Hydroquinone, hydroxy-///1,3,4-Trihydroxybenzene///Oxyhydrochinon///Oxyhydrochinon [German]///NSC 2818///CCRIS 2987///CHEBI:16971///GGNQRNBDZQJCCN-UHFFFAOYSA-N///EINECS 208-575-1///BRN 2042863///AI3-19361///1,4-Benzenetriol///Benzene-1,4-triol///1,4-Trihydroxybenzene///monohydroxy hydroquinone///AC1L1VXZ///WLN: QR BQ DQ///bmse000831///1,2,4-trihydroxy benzene///AC1Q78MW///ACMC-1B10C///SCHEMBL33527///2-Hydroxy-1,4-hydroquinone///2-Hydroxy-p-benzohydroquinone///KSC270C4D///UNII-173O8B04RD///173401_ALDRICH///CHEMBL3092389///CTK1H0141///NSC2818///173O8B04RD///ZINC388437///NSC-2818///ANW-31724///c0264///CT-052///ZINC00388437///AKOS015889832///AS00200///TRA0047808///AC-12373///AK164434///AN-45655///CJ-03250///KB-09993///LS-32260///OR000528///P155///SC-17701///SY004215///ZB011514///AB1008679///DB-018727///TR-018878///FT-0606254///ST51051808///8-AMINO-1-NAPHTHOL-3,6-SULPHONIC ACID///C02814///K-9683///4-06-00-07338 (Beilstein Handbook Reference)///Q-200056///2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-5-HYDROXY///InChI=1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9///HQN",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7060739,1886605.875,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.475028991699219, 1250.2386474609375), (56.994560241699219, 1403.115966796875), (65.039573669433594, 15539.5390625), (69.064659118652344, 1551.511474609375), (88.039695739746094, 1990.373779296875), (93.033973693847656, 2070.23388671875), (97.515113830566406, 2015.1484375), (101.91417694091797, 1798.5908203125), (118.40859222412109, 1843.67041015625), (121.02903747558594, 70079.03125), (121.03860473632812, 2992.827880859375), (122.03193664550781, 1771.5902099609375), (131.04946899414062, 2099.68115234375), (146.33464050292969, 1842.1531982421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NPMQEIOINVDLMV-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000290400250224,"NPMQEIOINVDLMV-UHFFFAOYSA-N",82727,"CHEBI:76245","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76245","A member of the class of furans that is 5-methyl-2-methylenefuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",{"$nulls":5},"CPD-10205",126.031694052,"4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",0,1,0,17755065,"http://pubchem.ncbi.nlm.nih.gov/compound/17755065","chebi///metacyc","4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one///4-hydroxy-5-methyl-2-methylene-3(2H)-furanone///SCHEMBL15154876///CHEBI:76245///4-hydroxy-5-methyl-2-methylene-3-furanone///C20718",null,82727,"CHEBI:76245","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76245","A member of the class of furans that is 5-methyl-2-methylenefuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",{"$nulls":5},"CPD-10205",126.031694052,"4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",0,1,0,17755065,"http://pubchem.ncbi.nlm.nih.gov/compound/17755065","chebi///metacyc","4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one///4-hydroxy-5-methyl-2-methylene-3(2H)-furanone///SCHEMBL15154876///CHEBI:76245///4-hydroxy-5-methyl-2-methylene-3-furanone///C20718",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7060739,1886605.875,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.475028991699219, 1250.2386474609375), (56.994560241699219, 1403.115966796875), (65.039573669433594, 15539.5390625), (69.064659118652344, 1551.511474609375), (88.039695739746094, 1990.373779296875), (93.033973693847656, 2070.23388671875), (97.515113830566406, 2015.1484375), (101.91417694091797, 1798.5908203125), (118.40859222412109, 1843.67041015625), (121.02903747558594, 70079.03125), (121.03860473632812, 2992.827880859375), (122.03193664550781, 1771.5902099609375), (131.04946899414062, 2099.68115234375), (146.33464050292969, 1842.1531982421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NOEGNKMFWQHSLB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00029753298667,"NOEGNKMFWQHSLB-UHFFFAOYSA-N",82518,"CHEBI:412516","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:412516","A member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo.","C6H6O3","HMDB34355","http://www.hmdb.ca/metabolites/HMDB34355",null,"InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",null,"C11101","http://www.genome.jp/dbget-bin/www_bget?C11101",null,null,"CPD-11572",126.031694052,"5-HYDROXYMETHYLFURFURAL","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",0,1,0,237332,"http://pubchem.ncbi.nlm.nih.gov/compound/237332","chebi///metacyc///hmdb","5-HYDROXYMETHYLFURFURAL///67-47-0///5-Hydroxymethyl-2-furaldehyde///5-(Hydroxymethyl)furfural///5-(hydroxymethyl)furan-2-carbaldehyde///5-(Hydroxymethyl)-2-furaldehyde///Hydroxymethylfurfural///5-(Hydroxymethyl)-2-furfural///5-Oxymethylfurfurole///5-Hydroxymethylfuraldehyde///Hydroxymethylfurfurole///5-Hydroxymethylfuran-2-aldehyde///Hydroxymethylfurfuraldehyde///Hydroxymethylfurfuralaldehyde///2-Hydroxymethyl-5-furfural///5-Hydroxymethylfurfuraldehyde///5-(Hydroxymethyl)-2-furancarbonal///5-(Hydroxymethyl)-2-furfuraldehyde///5-Hydroxymethyl-2-formylfuran///2-Furaldehyde, 5-(hydroxymethyl)-///2-Furancarboxaldehyde, 5-(hydroxymethyl)-///5-Hydroxymethyl-2-furancarboxaldehyde///HMF///5-(Hydroxymethyl)-2-furancarboxaldehyde///5-Hydroxymethyl-2-furfural///5-(Hyddroxymethyl)furfurole///5-HMF///5-HYDROXYMETHYL-FURFURAL///CHEBI:412516///5-(Hydroxymethyl)furan-2-aldehyde///5-Hydroxymethyl-2-furancarbaldehyde///NSC 40738///5-(Hydroxymethyl)furfurole///C6H6O3///CCRIS 3160///NOEGNKMFWQHSLB-UHFFFAOYSA-N///EINECS 200-654-9///MFCD00003234///5-(Hydroxymethyl)furan-2-carboxaldehyde///BRN 0110889///ST056380///DSSTox_CID_10428///DSSTox_RID_78848///DSSTox_GSID_30428///5-hydroxymethyl furfural///5-(HYDROXYMETHYL)FURFURAL,98%///CAS-67-47-0///5-formylfurfuryl alcohol///AC1L5YKE///5-hydroxy methyl furfural",null,82518,"CHEBI:412516","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:412516","A member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo.","C6H6O3","HMDB34355","http://www.hmdb.ca/metabolites/HMDB34355",null,"InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",null,"C11101","http://www.genome.jp/dbget-bin/www_bget?C11101",null,null,"CPD-11572",126.031694052,"5-HYDROXYMETHYLFURFURAL","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",0,1,0,237332,"http://pubchem.ncbi.nlm.nih.gov/compound/237332","chebi///metacyc///hmdb","5-HYDROXYMETHYLFURFURAL///67-47-0///5-Hydroxymethyl-2-furaldehyde///5-(Hydroxymethyl)furfural///5-(hydroxymethyl)furan-2-carbaldehyde///5-(Hydroxymethyl)-2-furaldehyde///Hydroxymethylfurfural///5-(Hydroxymethyl)-2-furfural///5-Oxymethylfurfurole///5-Hydroxymethylfuraldehyde///Hydroxymethylfurfurole///5-Hydroxymethylfuran-2-aldehyde///Hydroxymethylfurfuraldehyde///Hydroxymethylfurfuralaldehyde///2-Hydroxymethyl-5-furfural///5-Hydroxymethylfurfuraldehyde///5-(Hydroxymethyl)-2-furancarbonal///5-(Hydroxymethyl)-2-furfuraldehyde///5-Hydroxymethyl-2-formylfuran///2-Furaldehyde, 5-(hydroxymethyl)-///2-Furancarboxaldehyde, 5-(hydroxymethyl)-///5-Hydroxymethyl-2-furancarboxaldehyde///HMF///5-(Hydroxymethyl)-2-furancarboxaldehyde///5-Hydroxymethyl-2-furfural///5-(Hyddroxymethyl)furfurole///5-HMF///5-HYDROXYMETHYL-FURFURAL///CHEBI:412516///5-(Hydroxymethyl)furan-2-aldehyde///5-Hydroxymethyl-2-furancarbaldehyde///NSC 40738///5-(Hydroxymethyl)furfurole///C6H6O3///CCRIS 3160///NOEGNKMFWQHSLB-UHFFFAOYSA-N///EINECS 200-654-9///MFCD00003234///5-(Hydroxymethyl)furan-2-carboxaldehyde///BRN 0110889///ST056380///DSSTox_CID_10428///DSSTox_RID_78848///DSSTox_GSID_30428///5-hydroxymethyl furfural///5-(HYDROXYMETHYL)FURFURAL,98%///CAS-67-47-0///5-formylfurfuryl alcohol///AC1L5YKE///5-hydroxy methyl furfural",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7060739,1886605.875,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.475028991699219, 1250.2386474609375), (56.994560241699219, 1403.115966796875), (65.039573669433594, 15539.5390625), (69.064659118652344, 1551.511474609375), (88.039695739746094, 1990.373779296875), (93.033973693847656, 2070.23388671875), (97.515113830566406, 2015.1484375), (101.91417694091797, 1798.5908203125), (118.40859222412109, 1843.67041015625), (121.02903747558594, 70079.03125), (121.03860473632812, 2992.827880859375), (122.03193664550781, 1771.5902099609375), (131.04946899414062, 2099.68115234375), (146.33464050292969, 1842.1531982421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HDJLSECJEQSPKW-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.87096243506e-05,"d":"2.87E-05"},"HDJLSECJEQSPKW-UHFFFAOYSA-N",40361,{"$nulls":3},"C6H6O3","HMDB29750","http://www.hmdb.ca/metabolites/HMDB29750",null,"InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Methyl 2-furoate","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",0,1,0,11902,"http://pubchem.ncbi.nlm.nih.gov/compound/11902","hmdb","Methyl 2-furoate///Methyl furan-2-carboxylate///611-13-2///Methyl pyromucate///Methyl 2-furancarboxylate///METHYL FUROATE///2-Furancarboxylic acid, methyl ester///2-(Methoxycarbonyl)furan///Pyromucic acid methyl ester///2-FUROIC ACID, METHYL ESTER///Methyl 2-furylcarboxylate///NSC 35551///Furoic acid, methyl ester///UNII-O9A8D29YDE///2-Furoic acid methyl ester///FEMA No. 2703///CCRIS 2158///Furancarboxylic acid, methyl ester///HDJLSECJEQSPKW-UHFFFAOYSA-N///EINECS 210-254-6///furan-2-carboxylic acid methyl ester///SBB059585///BRN 0111110///AI3-23585///1334-76-5///PubChem7090///Methyl .alpha.-furoate///Furoic acid methyl ester///ACMC-1BVH2///WLN: T5OJ BVO1///AC1L1YE9///O9A8D29YDE///KSC493E6P///SCHEMBL363937///W270318_ALDRICH///furan-2-carboxylic acid methyl///129852_ALDRICH///48050_FLUKA///CTK3J3267///ZINC388192///NSC35551///2-Furancarboxylic Acid Methyl Ester///2-furan carboxylic acid methyl ester///ANW-75614///MFCD00003236///NSC-35551///STK397389///ZINC00388192///AKOS000120062///CS11606///LS-2926///MCULE-5445948487///RL04304///RP19666///TRA0032626///TRA0065124///VZ32543///AJ-20482///AK-73007///AN-21620///BC218745///BR-73007///HE000442///KB-86363///M650///ZB011347///Furan-.alpha.-carboxylic acid methyl ester///DB-003714///KB-114546///ST2413494///TR-021059///AM20100488///F0075///FT-0612467///ST50715784///M-6041///5-18-06-00103 (Beilstein Handbook Reference)///I14-1083///Q-100703///T6992931///I14-13671///I14-21911///I14-23319///UNII-WS10TS94NA component HDJLSECJEQSPKW-UHFFFAOYSA-N",null,40361,{"$nulls":3},"C6H6O3","HMDB29750","http://www.hmdb.ca/metabolites/HMDB29750",null,"InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Methyl 2-furoate","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",0,1,0,11902,"http://pubchem.ncbi.nlm.nih.gov/compound/11902","hmdb","Methyl 2-furoate///Methyl furan-2-carboxylate///611-13-2///Methyl pyromucate///Methyl 2-furancarboxylate///METHYL FUROATE///2-Furancarboxylic acid, methyl ester///2-(Methoxycarbonyl)furan///Pyromucic acid methyl ester///2-FUROIC ACID, METHYL ESTER///Methyl 2-furylcarboxylate///NSC 35551///Furoic acid, methyl ester///UNII-O9A8D29YDE///2-Furoic acid methyl ester///FEMA No. 2703///CCRIS 2158///Furancarboxylic acid, methyl ester///HDJLSECJEQSPKW-UHFFFAOYSA-N///EINECS 210-254-6///furan-2-carboxylic acid methyl ester///SBB059585///BRN 0111110///AI3-23585///1334-76-5///PubChem7090///Methyl .alpha.-furoate///Furoic acid methyl ester///ACMC-1BVH2///WLN: T5OJ BVO1///AC1L1YE9///O9A8D29YDE///KSC493E6P///SCHEMBL363937///W270318_ALDRICH///furan-2-carboxylic acid methyl///129852_ALDRICH///48050_FLUKA///CTK3J3267///ZINC388192///NSC35551///2-Furancarboxylic Acid Methyl Ester///2-furan carboxylic acid methyl ester///ANW-75614///MFCD00003236///NSC-35551///STK397389///ZINC00388192///AKOS000120062///CS11606///LS-2926///MCULE-5445948487///RL04304///RP19666///TRA0032626///TRA0065124///VZ32543///AJ-20482///AK-73007///AN-21620///BC218745///BR-73007///HE000442///KB-86363///M650///ZB011347///Furan-.alpha.-carboxylic acid methyl ester///DB-003714///KB-114546///ST2413494///TR-021059///AM20100488///F0075///FT-0612467///ST50715784///M-6041///5-18-06-00103 (Beilstein Handbook Reference)///I14-1083///Q-100703///T6992931///I14-13671///I14-21911///I14-23319///UNII-WS10TS94NA component HDJLSECJEQSPKW-UHFFFAOYSA-N",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7060739,1886605.875,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.475028991699219, 1250.2386474609375), (56.994560241699219, 1403.115966796875), (65.039573669433594, 15539.5390625), (69.064659118652344, 1551.511474609375), (88.039695739746094, 1990.373779296875), (93.033973693847656, 2070.23388671875), (97.515113830566406, 2015.1484375), (101.91417694091797, 1798.5908203125), (118.40859222412109, 1843.67041015625), (121.02903747558594, 70079.03125), (121.03860473632812, 2992.827880859375), (122.03193664550781, 1771.5902099609375), (131.04946899414062, 2099.68115234375), (146.33464050292969, 1842.1531982421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IZYQYTLECIJWMX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00181250764049,"IZYQYTLECIJWMX-UHFFFAOYSA-N",52808,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",{"$nulls":5},"CPD-9735",126.031694052,"2-oxohexa-4,5-cyclopropyl-5-enoate","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",0,1,0,25200910,"http://pubchem.ncbi.nlm.nih.gov/compound/25200910","metacyc","2-oxohexa-4,5-cyclopropyl-5-enoate///2-keto-4,5-cyclopropylhex-5-enoate///2-(2-methylidenecyclopropyl)-2-oxoacetate",null,52808,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",{"$nulls":5},"CPD-9735",126.031694052,"2-oxohexa-4,5-cyclopropyl-5-enoate","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",0,1,0,25200910,"http://pubchem.ncbi.nlm.nih.gov/compound/25200910","metacyc","2-oxohexa-4,5-cyclopropyl-5-enoate///2-keto-4,5-cyclopropylhex-5-enoate///2-(2-methylidenecyclopropyl)-2-oxoacetate",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7060739,1886605.875,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.475028991699219, 1250.2386474609375), (56.994560241699219, 1403.115966796875), (65.039573669433594, 15539.5390625), (69.064659118652344, 1551.511474609375), (88.039695739746094, 1990.373779296875), (93.033973693847656, 2070.23388671875), (97.515113830566406, 2015.1484375), (101.91417694091797, 1798.5908203125), (118.40859222412109, 1843.67041015625), (121.02903747558594, 70079.03125), (121.03860473632812, 2992.827880859375), (122.03193664550781, 1771.5902099609375), (131.04946899414062, 2099.68115234375), (146.33464050292969, 1842.1531982421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QCDYQQDYXPDABM-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000565902582938,"QCDYQQDYXPDABM-UHFFFAOYSA-N",98786,"CHEBI:16204","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16204","A benzenetriol with hydroxy groups at position 1, 3 and 5.","C6H6O3","HMDB13675","http://www.hmdb.ca/metabolites/HMDB13675",null,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",null,"c02183","http://www.genome.jp/dbget-bin/www_bget?c02183",null,null,"CPD-16",126.031694052,"phloroglucinol","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",0,1,0,359,"http://pubchem.ncbi.nlm.nih.gov/compound/359","chebi///wikidata///metacyc///hmdb","phloroglucinol///1,3,5-trihydroxybenzene///Benzene-1,3,5-triol///108-73-6///1,3,5-benzenetriol///Phloroglucine///Phloroglucin///Spasfon-Lyoc///Benzene-s-triol///s-Trihydroxybenzene///5-Hydroxyresorcinol///Benzene, trihydroxy///sym-Trihydroxybenzene///3,5-Dihydroxyphenol///5-Oxyresorcinol///Dilospan S///Floroglucin///Floroglucinol///1,3,5-THB///5-Oxyresorcinolphloroglucin///1,3,5-Trihydroxycyclohexatriene///5-Benzenetriol///1,3,5-Triol///Benzene, 1,3,5-trihydroxy-///Floroglucin [Czech]///Phloroglucinol (JAN)///Floroglucinol [Czech]///Phloroglucinol anhydrous///UNII-DHD7FFG6YS///NSC 1572///Phloroglucinol, anhydrous///CCRIS 4147///CHEMBL473159///CHEBI:16204///QCDYQQDYXPDABM-UHFFFAOYSA-N///EINECS 203-611-2///BRN 1341907///AI3-08848///626-71-1///NCGC00166270-01///1,5-Benzenetriol///Dilospan S (TN)///PubChem2603///Phloroglucinol [BAN]///1,3,5-benzenetrioe///1,5-Trihydroxybenzene///1,5-Triol///DHD7FFG6YS///AC1Q1GOU///1,2,5-trihydroxybenzene",null,98786,"CHEBI:16204","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16204","A benzenetriol with hydroxy groups at position 1, 3 and 5.","C6H6O3","HMDB13675","http://www.hmdb.ca/metabolites/HMDB13675",null,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",null,"c02183","http://www.genome.jp/dbget-bin/www_bget?c02183",null,null,"CPD-16",126.031694052,"phloroglucinol","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",0,1,0,359,"http://pubchem.ncbi.nlm.nih.gov/compound/359","chebi///wikidata///metacyc///hmdb","phloroglucinol///1,3,5-trihydroxybenzene///Benzene-1,3,5-triol///108-73-6///1,3,5-benzenetriol///Phloroglucine///Phloroglucin///Spasfon-Lyoc///Benzene-s-triol///s-Trihydroxybenzene///5-Hydroxyresorcinol///Benzene, trihydroxy///sym-Trihydroxybenzene///3,5-Dihydroxyphenol///5-Oxyresorcinol///Dilospan S///Floroglucin///Floroglucinol///1,3,5-THB///5-Oxyresorcinolphloroglucin///1,3,5-Trihydroxycyclohexatriene///5-Benzenetriol///1,3,5-Triol///Benzene, 1,3,5-trihydroxy-///Floroglucin [Czech]///Phloroglucinol (JAN)///Floroglucinol [Czech]///Phloroglucinol anhydrous///UNII-DHD7FFG6YS///NSC 1572///Phloroglucinol, anhydrous///CCRIS 4147///CHEMBL473159///CHEBI:16204///QCDYQQDYXPDABM-UHFFFAOYSA-N///EINECS 203-611-2///BRN 1341907///AI3-08848///626-71-1///NCGC00166270-01///1,5-Benzenetriol///Dilospan S (TN)///PubChem2603///Phloroglucinol [BAN]///1,3,5-benzenetrioe///1,5-Trihydroxybenzene///1,5-Triol///DHD7FFG6YS///AC1Q1GOU///1,2,5-trihydroxybenzene",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7060739,1886605.875,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.475028991699219, 1250.2386474609375), (56.994560241699219, 1403.115966796875), (65.039573669433594, 15539.5390625), (69.064659118652344, 1551.511474609375), (88.039695739746094, 1990.373779296875), (93.033973693847656, 2070.23388671875), (97.515113830566406, 2015.1484375), (101.91417694091797, 1798.5908203125), (118.40859222412109, 1843.67041015625), (121.02903747558594, 70079.03125), (121.03860473632812, 2992.827880859375), (122.03193664550781, 1771.5902099609375), (131.04946899414062, 2099.68115234375), (146.33464050292969, 1842.1531982421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OVOCLWJUABOAPL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000410056014848,"OVOCLWJUABOAPL-UHFFFAOYSA-N",90585,"CHEBI:89918","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89918",null,"C6H6O3","HMDB59735","http://www.hmdb.ca/metabolites/HMDB59735",null,"InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"5-methyl-2-furoic acid","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",0,1,0,74710,"http://pubchem.ncbi.nlm.nih.gov/compound/74710","chebi///hmdb","5-methyl-2-furoic acid///5-methylfuran-2-carboxylic acid///1917-15-3///5-Methyl-furan-2-carboxylic acid///5-Methyl-2-furancarboxylic acid///5-Methylfuran-2-carboxylicacid///2-Furancarboxylic acid, 5-methyl-///MFCD00092359///ST082328///DSSTox_CID_1627///DSSTox_RID_76243///DSSTox_GSID_21627///CAS-1917-15-3///5-Methylpyromucic acid///Enamine_005593///AC1L2MHP///AC1Q2QTC///AC1Q2MO1///SCHEMBL143244///UNII-3J3M51P3V4///CHEMBL3183624///CHEBI:89918///CTK4E0771///ZINC62699///5-methyl-2-furanecarboxylic acid///2-Furancarboxylic acid,5-methyl-///5-Methyl furan-2-carboxylic acid///OVOCLWJUABOAPL-UHFFFAOYSA-N///3J3M51P3V4///HMS1409O05///ACN-S001660///ACT08259///NSC35552///Tox21_202200///Tox21_302827///ANW-49980///AR-1G8869///CM-992///GEO-01824///NSC-35552///RW3784///SBB005609///STK397467///AKOS000295878///CS19440///MCULE-6590848957///QC-3303///RS-0369///TRA0067380///VZ30481",null,90585,"CHEBI:89918","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89918",null,"C6H6O3","HMDB59735","http://www.hmdb.ca/metabolites/HMDB59735",null,"InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"5-methyl-2-furoic acid","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",0,1,0,74710,"http://pubchem.ncbi.nlm.nih.gov/compound/74710","chebi///hmdb","5-methyl-2-furoic acid///5-methylfuran-2-carboxylic acid///1917-15-3///5-Methyl-furan-2-carboxylic acid///5-Methyl-2-furancarboxylic acid///5-Methylfuran-2-carboxylicacid///2-Furancarboxylic acid, 5-methyl-///MFCD00092359///ST082328///DSSTox_CID_1627///DSSTox_RID_76243///DSSTox_GSID_21627///CAS-1917-15-3///5-Methylpyromucic acid///Enamine_005593///AC1L2MHP///AC1Q2QTC///AC1Q2MO1///SCHEMBL143244///UNII-3J3M51P3V4///CHEMBL3183624///CHEBI:89918///CTK4E0771///ZINC62699///5-methyl-2-furanecarboxylic acid///2-Furancarboxylic acid,5-methyl-///5-Methyl furan-2-carboxylic acid///OVOCLWJUABOAPL-UHFFFAOYSA-N///3J3M51P3V4///HMS1409O05///ACN-S001660///ACT08259///NSC35552///Tox21_202200///Tox21_302827///ANW-49980///AR-1G8869///CM-992///GEO-01824///NSC-35552///RW3784///SBB005609///STK397467///AKOS000295878///CS19440///MCULE-6590848957///QC-3303///RS-0369///TRA0067380///VZ30481",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7060739,1886605.875,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.475028991699219, 1250.2386474609375), (56.994560241699219, 1403.115966796875), (65.039573669433594, 15539.5390625), (69.064659118652344, 1551.511474609375), (88.039695739746094, 1990.373779296875), (93.033973693847656, 2070.23388671875), (97.515113830566406, 2015.1484375), (101.91417694091797, 1798.5908203125), (118.40859222412109, 1843.67041015625), (121.02903747558594, 70079.03125), (121.03860473632812, 2992.827880859375), (122.03193664550781, 1771.5902099609375), (131.04946899414062, 2099.68115234375), (146.33464050292969, 1842.1531982421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LCOGJKFAVXDKBI-PHDIDXHHSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.12108926528E-5,"d":"2.12E-05"},"LCOGJKFAVXDKBI-PHDIDXHHSA-N",66446,"CHEBI:32577","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32577",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",{"$nulls":6},126.031694052,"isolevoglucosenone","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2","LCOGJKFAVXDKBI-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",0,1,0,5460915,"http://pubchem.ncbi.nlm.nih.gov/compound/5460915","chebi","isolevoglucosenone///(1R,5R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one///1,6-anhydro-2,3-dideoxy-beta-D-glycero-hex-2-enopyranos-4-ulose///AC1NUTWE///SCHEMBL489017///CHEBI:32577///ZINC22061529///HE259691///6,8-Dioxabicyclo3.2.1oct-3-en-2-one, -///6,8-DIOXABICYCLO[3.2.1]OCT-3-EN-2-ONE,(1R,5R)-///33647-85-7",null,66446,"CHEBI:32577","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32577",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",{"$nulls":6},126.031694052,"isolevoglucosenone","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2","LCOGJKFAVXDKBI-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",0,1,0,5460915,"http://pubchem.ncbi.nlm.nih.gov/compound/5460915","chebi","isolevoglucosenone///(1R,5R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one///1,6-anhydro-2,3-dideoxy-beta-D-glycero-hex-2-enopyranos-4-ulose///AC1NUTWE///SCHEMBL489017///CHEBI:32577///ZINC22061529///HE259691///6,8-Dioxabicyclo3.2.1oct-3-en-2-one, -///6,8-DIOXABICYCLO[3.2.1]OCT-3-EN-2-ONE,(1R,5R)-///33647-85-7",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7060739,1886605.875,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.475028991699219, 1250.2386474609375), (56.994560241699219, 1403.115966796875), (65.039573669433594, 15539.5390625), (69.064659118652344, 1551.511474609375), (88.039695739746094, 1990.373779296875), (93.033973693847656, 2070.23388671875), (97.515113830566406, 2015.1484375), (101.91417694091797, 1798.5908203125), (118.40859222412109, 1843.67041015625), (121.02903747558594, 70079.03125), (121.03860473632812, 2992.827880859375), (122.03193664550781, 1771.5902099609375), (131.04946899414062, 2099.68115234375), (146.33464050292969, 1842.1531982421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QNXPRMJHYUHYKW-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.7406649245e-05,"d":"9.74E-05"},"QNXPRMJHYUHYKW-UHFFFAOYSA-N",101655,"CHEBI:76246","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76246","An alpha-diketone that is the 3,4-diketo derivative of 2-methyl-5-methylenefuran.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"CHEBI:76246","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N",0,1,0,72193704,"http://pubchem.ncbi.nlm.nih.gov/compound/72193704","chebi","CHEBI:76246///2-methyl-5-methylenefuran-3,4(2H,5H)-dione",null,101655,"CHEBI:76246","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76246","An alpha-diketone that is the 3,4-diketo derivative of 2-methyl-5-methylenefuran.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"CHEBI:76246","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N",0,1,0,72193704,"http://pubchem.ncbi.nlm.nih.gov/compound/72193704","chebi","CHEBI:76246///2-methyl-5-methylenefuran-3,4(2H,5H)-dione",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7060739,1886605.875,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.475028991699219, 1250.2386474609375), (56.994560241699219, 1403.115966796875), (65.039573669433594, 15539.5390625), (69.064659118652344, 1551.511474609375), (88.039695739746094, 1990.373779296875), (93.033973693847656, 2070.23388671875), (97.515113830566406, 2015.1484375), (101.91417694091797, 1798.5908203125), (118.40859222412109, 1843.67041015625), (121.02903747558594, 70079.03125), (121.03860473632812, 2992.827880859375), (122.03193664550781, 1771.5902099609375), (131.04946899414062, 2099.68115234375), (146.33464050292969, 1842.1531982421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HITOXZPZGPXYHY-UJURSFKZSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.9918276868E-5,"d":"2.99E-05"},"HITOXZPZGPXYHY-UJURSFKZSA-N",41793,"CHEBI:30999","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30999",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1","HITOXZPZGPXYHY-UJURSFKZSA-N",{"$nulls":6},126.031694052,"Levoglucosenone","InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2","HITOXZPZGPXYHY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1","HITOXZPZGPXYHY-UJURSFKZSA-N",0,1,0,699486,"http://pubchem.ncbi.nlm.nih.gov/compound/699486","chebi","Levoglucosenone///37112-31-5///(1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one///UNII-B7N23SN1LB///B7N23SN1LB///CCRIS 4274///BRN 4859778///1,6-anhydro-3,4-dideoxy-beta-D-glycero-hex-3-enopyranos-2-ulose///(1S)-6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one///6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one, (1S)-///AC1Q2AOZ///SCHEMBL7155405///CHEBI:30999///ZINC78169///HITOXZPZGPXYHY-UJURSFKZSA-N///KST-1A4335///1820AE///AR-1A1668///ZINC00078169///AKOS006345460///OR22203///PS-4213///HE011812///HE339051///LS-62202///ZB002780///FT-0627810///L0150///1,6-Anhydro-3,4-dideoxyhex-3-enopyran-2-ulose///W-202534///(1S,?5R)?-6,8-Dioxabicyclo[3.2.1]oct-2-en-4-one",null,41793,"CHEBI:30999","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30999",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1","HITOXZPZGPXYHY-UJURSFKZSA-N",{"$nulls":6},126.031694052,"Levoglucosenone","InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2","HITOXZPZGPXYHY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1","HITOXZPZGPXYHY-UJURSFKZSA-N",0,1,0,699486,"http://pubchem.ncbi.nlm.nih.gov/compound/699486","chebi","Levoglucosenone///37112-31-5///(1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one///UNII-B7N23SN1LB///B7N23SN1LB///CCRIS 4274///BRN 4859778///1,6-anhydro-3,4-dideoxy-beta-D-glycero-hex-3-enopyranos-2-ulose///(1S)-6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one///6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one, (1S)-///AC1Q2AOZ///SCHEMBL7155405///CHEBI:30999///ZINC78169///HITOXZPZGPXYHY-UJURSFKZSA-N///KST-1A4335///1820AE///AR-1A1668///ZINC00078169///AKOS006345460///OR22203///PS-4213///HE011812///HE339051///LS-62202///ZB002780///FT-0627810///L0150///1,6-Anhydro-3,4-dideoxyhex-3-enopyran-2-ulose///W-202534///(1S,?5R)?-6,8-Dioxabicyclo[3.2.1]oct-2-en-4-one",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7060739,1886605.875,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.475028991699219, 1250.2386474609375), (56.994560241699219, 1403.115966796875), (65.039573669433594, 15539.5390625), (69.064659118652344, 1551.511474609375), (88.039695739746094, 1990.373779296875), (93.033973693847656, 2070.23388671875), (97.515113830566406, 2015.1484375), (101.91417694091797, 1798.5908203125), (118.40859222412109, 1843.67041015625), (121.02903747558594, 70079.03125), (121.03860473632812, 2992.827880859375), (122.03193664550781, 1771.5902099609375), (131.04946899414062, 2099.68115234375), (146.33464050292969, 1842.1531982421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RSZZMVPSHLKFQY-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000226290725508,"RSZZMVPSHLKFQY-UHFFFAOYSA-N",172257,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",0,0,0,{"$nulls":5},172257,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",0,0,0,{"$nulls":5},349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
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[149,8.451126,3916116.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003231048583984, 1878.5806884765625), (55.018726348876953, 6946.99658203125), (60.59149169921875, 1524.10400390625), (60.88006591796875, 1382.5745849609375), (62.482856750488281, 1468.7999267578125), (62.570583343505859, 1636.153564453125), (64.31658935546875, 1479.4613037109375), (64.928245544433594, 2960.39404296875), (65.03955078125, 111140.9765625), (66.042686462402344, 2238.8359375), (79.055145263671875, 2853.970458984375), (81.070686340332031, 3333.678955078125), (91.054740905761719, 2338.88525390625), (93.034286499023438, 27737.865234375), (93.070487976074219, 8729.6884765625), (98.036880493164062, 15360.5126953125), (105.07012939453125, 2387.24755859375), (107.08598327636719, 4156.68212890625), (111.04453277587891, 20387.171875), (121.02895355224609, 179755.015625), (121.03974914550781, 21323.970703125), (122.03261566162109, 2643.6962890625), (123.96465301513672, 2106.7744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_LGRFSURHDFAFJT-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0113733608773,"LGRFSURHDFAFJT-UHFFFAOYSA-N",67476,"CHEBI:36605","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36605","The cyclic dicarboxylic anhydride that is the anhydride of phthalic acid.","C8H4O3",{"$nulls":3},"InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",{"$nulls":6},148.016043988,"PHTHALIC ANHYDRIDE","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",0,1,0,6811,"http://pubchem.ncbi.nlm.nih.gov/compound/6811","chebi///wikidata","PHTHALIC ANHYDRIDE///Isobenzofuran-1,3-dione///1,3-Isobenzofurandione///85-44-9///1,3-Dioxophthalan///1,3-Phthalandione///2-Benzofuran-1,3-dione///Phthalsaeureanhydrid///Phthalic acid anhydride///o-Phthalic acid anhydride///Phthalandione///Retarder esen///Retarder AK///Retarder PD///Vulkalent B/C///ESEN///1,2-Benzenedicarboxylic acid anhydride///Anidride ftalica///Ftaalzuuranhydride///Ftalowy bezwodnik///Anhydride phtalique///1,2-Benzenedicarboxylic anhydride///Ftalanhydrid///phtalic anhydride///Vulkalent B///NCI-C03601///Wiltrol P///RCRA waste number U190///TGL 6525///Ftalanhydrid [Czech]///CHEBI:36605///Anhydrid kyseliny ftalove///NSC 10431///Ftaalzuuranhydride [Dutch]///RCRA waste no. U190///UNII-UVL263I5BJ///1,3-dihydro-2-benzofuran-1,3-dione///Anidride ftalica [Italian]///Ftalowy bezwodnik [Polish]///Phthalic anhydride (molten)///Anhydride phtalique [French]///Isobenzofuran, 1,3-dihydro-1,3-dioxo-///Phthalsaeureanhydrid [German]///CCRIS 519///1,3-Isobenzofurandione,oxidized///HSDB 4012///Anhydrid kyseliny ftalove [Czech]///LGRFSURHDFAFJT-UHFFFAOYSA-N///EINECS 201-607-5///UN2214",null,67476,"CHEBI:36605","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36605","The cyclic dicarboxylic anhydride that is the anhydride of phthalic acid.","C8H4O3",{"$nulls":3},"InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",{"$nulls":6},148.016043988,"PHTHALIC ANHYDRIDE","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",0,1,0,6811,"http://pubchem.ncbi.nlm.nih.gov/compound/6811","chebi///wikidata","PHTHALIC ANHYDRIDE///Isobenzofuran-1,3-dione///1,3-Isobenzofurandione///85-44-9///1,3-Dioxophthalan///1,3-Phthalandione///2-Benzofuran-1,3-dione///Phthalsaeureanhydrid///Phthalic acid anhydride///o-Phthalic acid anhydride///Phthalandione///Retarder esen///Retarder AK///Retarder PD///Vulkalent B/C///ESEN///1,2-Benzenedicarboxylic acid anhydride///Anidride ftalica///Ftaalzuuranhydride///Ftalowy bezwodnik///Anhydride phtalique///1,2-Benzenedicarboxylic anhydride///Ftalanhydrid///phtalic anhydride///Vulkalent B///NCI-C03601///Wiltrol P///RCRA waste number U190///TGL 6525///Ftalanhydrid [Czech]///CHEBI:36605///Anhydrid kyseliny ftalove///NSC 10431///Ftaalzuuranhydride [Dutch]///RCRA waste no. U190///UNII-UVL263I5BJ///1,3-dihydro-2-benzofuran-1,3-dione///Anidride ftalica [Italian]///Ftalowy bezwodnik [Polish]///Phthalic anhydride (molten)///Anhydride phtalique [French]///Isobenzofuran, 1,3-dihydro-1,3-dioxo-///Phthalsaeureanhydrid [German]///CCRIS 519///1,3-Isobenzofurandione,oxidized///HSDB 4012///Anhydrid kyseliny ftalove [Czech]///LGRFSURHDFAFJT-UHFFFAOYSA-N///EINECS 201-607-5///UN2214",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.451126,3916116.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003231048583984, 1878.5806884765625), (55.018726348876953, 6946.99658203125), (60.59149169921875, 1524.10400390625), (60.88006591796875, 1382.5745849609375), (62.482856750488281, 1468.7999267578125), (62.570583343505859, 1636.153564453125), (64.31658935546875, 1479.4613037109375), (64.928245544433594, 2960.39404296875), (65.03955078125, 111140.9765625), (66.042686462402344, 2238.8359375), (79.055145263671875, 2853.970458984375), (81.070686340332031, 3333.678955078125), (91.054740905761719, 2338.88525390625), (93.034286499023438, 27737.865234375), (93.070487976074219, 8729.6884765625), (98.036880493164062, 15360.5126953125), (105.07012939453125, 2387.24755859375), (107.08598327636719, 4156.68212890625), (111.04453277587891, 20387.171875), (121.02895355224609, 179755.015625), (121.03974914550781, 21323.970703125), (122.03261566162109, 2643.6962890625), (123.96465301513672, 2106.7744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SXFSQZDSUWACKX-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.20702614374e-05,"d":"4.21E-05"},"SXFSQZDSUWACKX-UHFFFAOYSA-N",117219,"CHEBI:16723///CHEBI:33574","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16723///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33574","A 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase.///The 2-oxo monocarboxylic acid anion derived from 4-methylthio-2-oxobutanoic acid. The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase.","C5H8O3S","HMDB01553","http://www.hmdb.ca/metabolites/HMDB01553",null,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",null,"C01180","http://www.genome.jp/dbget-bin/www_bget?C01180","LMFA01060170","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060170","CPD-479",148.019415116,"4-Methylthio-2-oxobutanoic acid","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",0,1,0,473,"http://pubchem.ncbi.nlm.nih.gov/compound/473","chebi///lipidmaps///metacyc///hmdb","4-Methylthio-2-oxobutanoic acid///4-methylthio-2-oxobutanoate///2-keto-4-methylthiobutyric acid///Methylthiobutyric acid///2-oxo-4-methylthiobutanoate///KMTB///ketomethiobutyric acid///2-oxo-4-methylthiobutanoic acid///583-92-6///alpha-Oxo-gamma-methylthiobutyric acid///4-(Methylsulfanyl)-2-oxobutanoic acid///Butanoic acid, 4-(methylthio)-2-oxo-///4-methylthio-2-ketobutanoate///2-oxo-4-methylthio-butanoic acid///2-oxomethionine///alpha-Oxomethionine///alpha-Ketomethionine///KMT///2-Ketothiomethylbutyric acid///gamma-Methiol-keto-butyric acid///S-Methyl-alpha-ketobutyric acid///2-Oxo-4-thiomethylbutyric acid///4-Methylthio-2-ketobutyric acid///2-Keto-4-methylthiobutanoic acid///4-(Methylthio)-2-oxobutanoic acid///AC1Q5RHU///AC1L19BD///alpha-Keto-methiolbutyric acid///SCHEMBL126896///CHEBI:33574///CTK5A8242///HMDB01553///4-Methylthio-2-ketobutanoic acid///SXFSQZDSUWACKX-UHFFFAOYSA-N///2-oxo-4-(methylthio)butyric acid///4-(Methylthio)-2-oxobutyric acid///BDBM154571///4-Methylmercapto-2-oxobutyric acid///4-methylsulfanyl-2-oxo-butanoicacid///4-methylsulfanyl-2-oxobutanoic acid///ZINC1532883///4-(methylthio)-2-oxo-butanoic acid///AR-1I1082///Butanoic acid, 4-methylthio-2-oxo-///LMFA01060170///UNII-286060413U///4-methylsulfanyl-2-oxo-butanoic acid///AKOS006222790///Butanoic acid,4-(methylthio)-2-oxo-///Butyric acid, 4-(methylthio)-2-oxo-",null,117219,"CHEBI:16723///CHEBI:33574","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16723///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33574","A 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase.///The 2-oxo monocarboxylic acid anion derived from 4-methylthio-2-oxobutanoic acid. The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase.","C5H8O3S","HMDB01553","http://www.hmdb.ca/metabolites/HMDB01553",null,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",null,"C01180","http://www.genome.jp/dbget-bin/www_bget?C01180","LMFA01060170","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060170","CPD-479",148.019415116,"4-Methylthio-2-oxobutanoic acid","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",0,1,0,473,"http://pubchem.ncbi.nlm.nih.gov/compound/473","chebi///lipidmaps///metacyc///hmdb","4-Methylthio-2-oxobutanoic acid///4-methylthio-2-oxobutanoate///2-keto-4-methylthiobutyric acid///Methylthiobutyric acid///2-oxo-4-methylthiobutanoate///KMTB///ketomethiobutyric acid///2-oxo-4-methylthiobutanoic acid///583-92-6///alpha-Oxo-gamma-methylthiobutyric acid///4-(Methylsulfanyl)-2-oxobutanoic acid///Butanoic acid, 4-(methylthio)-2-oxo-///4-methylthio-2-ketobutanoate///2-oxo-4-methylthio-butanoic acid///2-oxomethionine///alpha-Oxomethionine///alpha-Ketomethionine///KMT///2-Ketothiomethylbutyric acid///gamma-Methiol-keto-butyric acid///S-Methyl-alpha-ketobutyric acid///2-Oxo-4-thiomethylbutyric acid///4-Methylthio-2-ketobutyric acid///2-Keto-4-methylthiobutanoic acid///4-(Methylthio)-2-oxobutanoic acid///AC1Q5RHU///AC1L19BD///alpha-Keto-methiolbutyric acid///SCHEMBL126896///CHEBI:33574///CTK5A8242///HMDB01553///4-Methylthio-2-ketobutanoic acid///SXFSQZDSUWACKX-UHFFFAOYSA-N///2-oxo-4-(methylthio)butyric acid///4-(Methylthio)-2-oxobutyric acid///BDBM154571///4-Methylmercapto-2-oxobutyric acid///4-methylsulfanyl-2-oxo-butanoicacid///4-methylsulfanyl-2-oxobutanoic acid///ZINC1532883///4-(methylthio)-2-oxo-butanoic acid///AR-1I1082///Butanoic acid, 4-methylthio-2-oxo-///LMFA01060170///UNII-286060413U///4-methylsulfanyl-2-oxo-butanoic acid///AKOS006222790///Butanoic acid,4-(methylthio)-2-oxo-///Butyric acid, 4-(methylthio)-2-oxo-",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.451126,3916116.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003231048583984, 1878.5806884765625), (55.018726348876953, 6946.99658203125), (60.59149169921875, 1524.10400390625), (60.88006591796875, 1382.5745849609375), (62.482856750488281, 1468.7999267578125), (62.570583343505859, 1636.153564453125), (64.31658935546875, 1479.4613037109375), (64.928245544433594, 2960.39404296875), (65.03955078125, 111140.9765625), (66.042686462402344, 2238.8359375), (79.055145263671875, 2853.970458984375), (81.070686340332031, 3333.678955078125), (91.054740905761719, 2338.88525390625), (93.034286499023438, 27737.865234375), (93.070487976074219, 8729.6884765625), (98.036880493164062, 15360.5126953125), (105.07012939453125, 2387.24755859375), (107.08598327636719, 4156.68212890625), (111.04453277587891, 20387.171875), (121.02895355224609, 179755.015625), (121.03974914550781, 21323.970703125), (122.03261566162109, 2643.6962890625), (123.96465301513672, 2106.7744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RIYPSXBGLXRZNJ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000621003207817,"RIYPSXBGLXRZNJ-UHFFFAOYSA-N",107039,{"$nulls":3},"C3H8FO2P",{"$nulls":3},"InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",{"$nulls":6},126.024594346,"Ethyl methylphosphonofluoridate","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",0,1,0,160541,"http://pubchem.ncbi.nlm.nih.gov/compound/160541","wikidata","Ethyl methylphosphonofluoridate///Phoshonofluoridic acid, methyl-, ethyl ester///673-97-2///AC1L4NSX///AC1Q4OW0///Ethyl methyl phosphonofluoridate///SCHEMBL4811097///Methylethoxyfluorophosphine oxide///o-ethyl methylphosphonofluoridate///CTK5C6119///Ethyl methylphosphonofluoridoate #///RIYPSXBGLXRZNJ-UHFFFAOYSA-N///AR-1I9803///AR-1I9804///1-[fluoro(methyl)phosphoryl]oxyethane///AKOS006275979///OR325060///Phosphonofluoridic acid, methyl-, ethyl ester///Phosphonofluoridicacid, P-methyl-, ethyl ester///METHYLPHOSPHONIC ACID ETHYL ESTER FLUORIDE///Phosphonofluoridic acid, P-methyl-, ethyl ester///Methylphoshonic acid, fluoroanhydride-, ethyl ester",null,107039,{"$nulls":3},"C3H8FO2P",{"$nulls":3},"InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",{"$nulls":6},126.024594346,"Ethyl methylphosphonofluoridate","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",0,1,0,160541,"http://pubchem.ncbi.nlm.nih.gov/compound/160541","wikidata","Ethyl methylphosphonofluoridate///Phoshonofluoridic acid, methyl-, ethyl ester///673-97-2///AC1L4NSX///AC1Q4OW0///Ethyl methyl phosphonofluoridate///SCHEMBL4811097///Methylethoxyfluorophosphine oxide///o-ethyl methylphosphonofluoridate///CTK5C6119///Ethyl methylphosphonofluoridoate #///RIYPSXBGLXRZNJ-UHFFFAOYSA-N///AR-1I9803///AR-1I9804///1-[fluoro(methyl)phosphoryl]oxyethane///AKOS006275979///OR325060///Phosphonofluoridic acid, methyl-, ethyl ester///Phosphonofluoridicacid, P-methyl-, ethyl ester///METHYLPHOSPHONIC ACID ETHYL ESTER FLUORIDE///Phosphonofluoridic acid, P-methyl-, ethyl ester///Methylphoshonic acid, fluoroanhydride-, ethyl ester",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.451126,3916116.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003231048583984, 1878.5806884765625), (55.018726348876953, 6946.99658203125), (60.59149169921875, 1524.10400390625), (60.88006591796875, 1382.5745849609375), (62.482856750488281, 1468.7999267578125), (62.570583343505859, 1636.153564453125), (64.31658935546875, 1479.4613037109375), (64.928245544433594, 2960.39404296875), (65.03955078125, 111140.9765625), (66.042686462402344, 2238.8359375), (79.055145263671875, 2853.970458984375), (81.070686340332031, 3333.678955078125), (91.054740905761719, 2338.88525390625), (93.034286499023438, 27737.865234375), (93.070487976074219, 8729.6884765625), (98.036880493164062, 15360.5126953125), (105.07012939453125, 2387.24755859375), (107.08598327636719, 4156.68212890625), (111.04453277587891, 20387.171875), (121.02895355224609, 179755.015625), (121.03974914550781, 21323.970703125), (122.03261566162109, 2643.6962890625), (123.96465301513672, 2106.7744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KBPBOWBQRUXMFV-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.03096530383e-07,"d":"8.03E-07"},"KBPBOWBQRUXMFV-UHFFFAOYSA-N",59822,{"$nulls":3},"C5H6N2S","HMDB33152","http://www.hmdb.ca/metabolites/HMDB33152",null,"InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",{"$nulls":6},126.025169192,"2-(Methylthio)pyrazine","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",0,1,0,519907,"http://pubchem.ncbi.nlm.nih.gov/compound/519907","hmdb","2-(Methylthio)pyrazine///2-Methylthiopyrazine///21948-70-9///Pyrazine, (methylthio)-///Methyl pyrazinyl sulfide///2-(Methylsulfanyl)pyrazine///(Methylthio)pyrazine///2-methylsulfanylpyrazine///Pyrazinyl methyl sulfide///2-Methylsulfanyl-pyrazine///Pyrazine, 2-(methylthio)-///UNII-R1C97E3A4F///KBPBOWBQRUXMFV-UHFFFAOYSA-N///ST51016189///ZINC00156980///2-methylthio pyrazine///PubChem8604///pyrazinylmethyl sulfide///AC1LATAZ///ACMC-1CBWJ///2-(methylmercapto)pyrazine///DSSTox_CID_27491///DSSTox_RID_82379///DSSTox_GSID_47491///KSC497E2P///CHEMBL94743///W323101_ALDRICH///R1C97E3A4F///SCHEMBL1617422///Jsp004457///CTK3J7227///ZINC156980///ACT01756///Tox21_302534///ANW-24636///CM0172///AKOS006221647///AM84779///MCULE-8176474573///TRA-0183728///NCGC00256645-01///AJ-13930///AK-41535///AN-17895///BR-41535///CJ-01567///HE000458///KB-66992///L313///ZB006497///CAS-21948-70-9///DB-045731///ST2404506///TR-010293///FT-0608839///M1821///S-1938///A815774///I09-0076///Q-100274",null,59822,{"$nulls":3},"C5H6N2S","HMDB33152","http://www.hmdb.ca/metabolites/HMDB33152",null,"InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",{"$nulls":6},126.025169192,"2-(Methylthio)pyrazine","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",0,1,0,519907,"http://pubchem.ncbi.nlm.nih.gov/compound/519907","hmdb","2-(Methylthio)pyrazine///2-Methylthiopyrazine///21948-70-9///Pyrazine, (methylthio)-///Methyl pyrazinyl sulfide///2-(Methylsulfanyl)pyrazine///(Methylthio)pyrazine///2-methylsulfanylpyrazine///Pyrazinyl methyl sulfide///2-Methylsulfanyl-pyrazine///Pyrazine, 2-(methylthio)-///UNII-R1C97E3A4F///KBPBOWBQRUXMFV-UHFFFAOYSA-N///ST51016189///ZINC00156980///2-methylthio pyrazine///PubChem8604///pyrazinylmethyl sulfide///AC1LATAZ///ACMC-1CBWJ///2-(methylmercapto)pyrazine///DSSTox_CID_27491///DSSTox_RID_82379///DSSTox_GSID_47491///KSC497E2P///CHEMBL94743///W323101_ALDRICH///R1C97E3A4F///SCHEMBL1617422///Jsp004457///CTK3J7227///ZINC156980///ACT01756///Tox21_302534///ANW-24636///CM0172///AKOS006221647///AM84779///MCULE-8176474573///TRA-0183728///NCGC00256645-01///AJ-13930///AK-41535///AN-17895///BR-41535///CJ-01567///HE000458///KB-66992///L313///ZB006497///CAS-21948-70-9///DB-045731///ST2404506///TR-010293///FT-0608839///M1821///S-1938///A815774///I09-0076///Q-100274",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.451126,3916116.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003231048583984, 1878.5806884765625), (55.018726348876953, 6946.99658203125), (60.59149169921875, 1524.10400390625), (60.88006591796875, 1382.5745849609375), (62.482856750488281, 1468.7999267578125), (62.570583343505859, 1636.153564453125), (64.31658935546875, 1479.4613037109375), (64.928245544433594, 2960.39404296875), (65.03955078125, 111140.9765625), (66.042686462402344, 2238.8359375), (79.055145263671875, 2853.970458984375), (81.070686340332031, 3333.678955078125), (91.054740905761719, 2338.88525390625), (93.034286499023438, 27737.865234375), (93.070487976074219, 8729.6884765625), (98.036880493164062, 15360.5126953125), (105.07012939453125, 2387.24755859375), (107.08598327636719, 4156.68212890625), (111.04453277587891, 20387.171875), (121.02895355224609, 179755.015625), (121.03974914550781, 21323.970703125), (122.03261566162109, 2643.6962890625), (123.96465301513672, 2106.7744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VQFGDOHENLRPFB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.00773364053e-06,"d":"2.01E-06"},"VQFGDOHENLRPFB-UHFFFAOYSA-N",129889,{"$nulls":3},"C5H6N2S","HMDB36186","http://www.hmdb.ca/metabolites/HMDB36186",null,"InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N",{"$nulls":6},126.025169192,"2-Mercaptomethylpyrazine","InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N","InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N",0,1,0,62145,"http://pubchem.ncbi.nlm.nih.gov/compound/62145","hmdb","2-Mercaptomethylpyrazine///59021-02-2///pyrazin-2-ylmethanethiol///Pyrazinemethanethiol///2-Pyrazinemethanethiol///Pyrazinylmethyl mercaptan///UNII-CUV3XV379F///BRN 0878425///Pyrazine, 2-mercaptomethyl-///FEMA No. 3299///2-(mercaptomethyl)pyrazine///2-pyrazinylmethanethiol///AC1L1WKM///CUV3XV379F///MERCAPTOMETHYL PYRAZINE///SCHEMBL1325918///CTK1G9452///ZINC8100931///QC-277///ZINC08100931///AKOS006271823///AK341939///AN-39667///HE029129///HE287891///HE357013///R549///KB-173424///LS-127616///TC-020280///FT-0655797///A832113///I14-1049",null,129889,{"$nulls":3},"C5H6N2S","HMDB36186","http://www.hmdb.ca/metabolites/HMDB36186",null,"InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N",{"$nulls":6},126.025169192,"2-Mercaptomethylpyrazine","InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N","InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N",0,1,0,62145,"http://pubchem.ncbi.nlm.nih.gov/compound/62145","hmdb","2-Mercaptomethylpyrazine///59021-02-2///pyrazin-2-ylmethanethiol///Pyrazinemethanethiol///2-Pyrazinemethanethiol///Pyrazinylmethyl mercaptan///UNII-CUV3XV379F///BRN 0878425///Pyrazine, 2-mercaptomethyl-///FEMA No. 3299///2-(mercaptomethyl)pyrazine///2-pyrazinylmethanethiol///AC1L1WKM///CUV3XV379F///MERCAPTOMETHYL PYRAZINE///SCHEMBL1325918///CTK1G9452///ZINC8100931///QC-277///ZINC08100931///AKOS006271823///AK341939///AN-39667///HE029129///HE287891///HE357013///R549///KB-173424///LS-127616///TC-020280///FT-0655797///A832113///I14-1049",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.451126,3916116.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003231048583984, 1878.5806884765625), (55.018726348876953, 6946.99658203125), (60.59149169921875, 1524.10400390625), (60.88006591796875, 1382.5745849609375), (62.482856750488281, 1468.7999267578125), (62.570583343505859, 1636.153564453125), (64.31658935546875, 1479.4613037109375), (64.928245544433594, 2960.39404296875), (65.03955078125, 111140.9765625), (66.042686462402344, 2238.8359375), (79.055145263671875, 2853.970458984375), (81.070686340332031, 3333.678955078125), (91.054740905761719, 2338.88525390625), (93.034286499023438, 27737.865234375), (93.070487976074219, 8729.6884765625), (98.036880493164062, 15360.5126953125), (105.07012939453125, 2387.24755859375), (107.08598327636719, 4156.68212890625), (111.04453277587891, 20387.171875), (121.02895355224609, 179755.015625), (121.03974914550781, 21323.970703125), (122.03261566162109, 2643.6962890625), (123.96465301513672, 2106.7744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DLEGDLSLRSOURQ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.40233953948e-06,"d":"1.40E-06"},"DLEGDLSLRSOURQ-UHFFFAOYSA-N",23075,{"$nulls":3},"C4H5F3O",{"$nulls":3},"InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",{"$nulls":6},126.02924944,"FLUROXENE","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",0,1,0,9844,"http://pubchem.ncbi.nlm.nih.gov/compound/9844","wikidata","FLUROXENE///2,2,2-Trifluoroethyl vinyl ether///406-90-6///(2,2,2-Trifluoroethoxy)ethene///Fluoromar///Flurossene [DCIT]///Fluroxenum [INN-Latin]///Ethene, (2,2,2-trifluoroethoxy)-///Fluroxeno [INN-Spanish]///UNII-FO7JHA3G03///C4H5F3O///2-ethenoxy-1,1,1-trifluoroethane///Fluroxene [Anaesthetics, volatile]///EINECS 206-977-1///Ether, 2,2,2-trifluoroethyl vinyl///BRN 1745876///Flurossene///Fluroxenum///Fluroxeno///Fluoromar (TN)///Fluroxene (USAN)///ACMC-1AFWH///Fluroxene [USAN:INN]///AC1L1TYA///Fluroxene [USAN:INN:NF]///FO7JHA3G03///SCHEMBL60167///AC1Q4K88///CHEMBL141446///CTK4I3570///(2,2,2-Trifluoroethoxy)ethylene///DLEGDLSLRSOURQ-UHFFFAOYSA-N///HMS3264D10///KST-1A4827///Pharmakon1600-01506162///2,2,2-trifluoro-1-vinyloxyethane///Ethene,(2,2,2-trifluoroethoxy)-///HY-B1163///ZINC2040641///AR-1A1815///NSC760364///PC4526///SBB085620///ZINC02040641///AKOS009159362///2,2,2-TRIFLUOROETHYLVINYLETHER///CCG-213622///CS-4763///NSC-760364///2-ethenoxy-1,1,1-tris(fluoranyl)ethane///CJ-32404///KB-16190///LS-67893///OR022963///OR168230///TC-171524///FT-0609045///X2021///D04237///A825240///I14-90534",null,23075,{"$nulls":3},"C4H5F3O",{"$nulls":3},"InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",{"$nulls":6},126.02924944,"FLUROXENE","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",0,1,0,9844,"http://pubchem.ncbi.nlm.nih.gov/compound/9844","wikidata","FLUROXENE///2,2,2-Trifluoroethyl vinyl ether///406-90-6///(2,2,2-Trifluoroethoxy)ethene///Fluoromar///Flurossene [DCIT]///Fluroxenum [INN-Latin]///Ethene, (2,2,2-trifluoroethoxy)-///Fluroxeno [INN-Spanish]///UNII-FO7JHA3G03///C4H5F3O///2-ethenoxy-1,1,1-trifluoroethane///Fluroxene [Anaesthetics, volatile]///EINECS 206-977-1///Ether, 2,2,2-trifluoroethyl vinyl///BRN 1745876///Flurossene///Fluroxenum///Fluroxeno///Fluoromar (TN)///Fluroxene (USAN)///ACMC-1AFWH///Fluroxene [USAN:INN]///AC1L1TYA///Fluroxene [USAN:INN:NF]///FO7JHA3G03///SCHEMBL60167///AC1Q4K88///CHEMBL141446///CTK4I3570///(2,2,2-Trifluoroethoxy)ethylene///DLEGDLSLRSOURQ-UHFFFAOYSA-N///HMS3264D10///KST-1A4827///Pharmakon1600-01506162///2,2,2-trifluoro-1-vinyloxyethane///Ethene,(2,2,2-trifluoroethoxy)-///HY-B1163///ZINC2040641///AR-1A1815///NSC760364///PC4526///SBB085620///ZINC02040641///AKOS009159362///2,2,2-TRIFLUOROETHYLVINYLETHER///CCG-213622///CS-4763///NSC-760364///2-ethenoxy-1,1,1-tris(fluoranyl)ethane///CJ-32404///KB-16190///LS-67893///OR022963///OR168230///TC-171524///FT-0609045///X2021///D04237///A825240///I14-90534",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.451126,3916116.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003231048583984, 1878.5806884765625), (55.018726348876953, 6946.99658203125), (60.59149169921875, 1524.10400390625), (60.88006591796875, 1382.5745849609375), (62.482856750488281, 1468.7999267578125), (62.570583343505859, 1636.153564453125), (64.31658935546875, 1479.4613037109375), (64.928245544433594, 2960.39404296875), (65.03955078125, 111140.9765625), (66.042686462402344, 2238.8359375), (79.055145263671875, 2853.970458984375), (81.070686340332031, 3333.678955078125), (91.054740905761719, 2338.88525390625), (93.034286499023438, 27737.865234375), (93.070487976074219, 8729.6884765625), (98.036880493164062, 15360.5126953125), (105.07012939453125, 2387.24755859375), (107.08598327636719, 4156.68212890625), (111.04453277587891, 20387.171875), (121.02895355224609, 179755.015625), (121.03974914550781, 21323.970703125), (122.03261566162109, 2643.6962890625), (123.96465301513672, 2106.7744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RFTMILUWMDIPHH-NSCUHMNNSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0182232857854,"RFTMILUWMDIPHH-NSCUHMNNSA-N",106315,{"$nulls":3},"C6H6O3","HMDB32651","http://www.hmdb.ca/metabolites/HMDB32651",null,"InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",{"$nulls":6},126.031694052,"3-Hexenal,2,5-dioxo-","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3","RFTMILUWMDIPHH-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",0,1,0,13433797,"http://pubchem.ncbi.nlm.nih.gov/compound/13433797","hmdb","3-Hexenal,2,5-dioxo-///2,5-Dioxo-3-hexenal///ZINC15121707///AKOS022633191",null,106315,{"$nulls":3},"C6H6O3","HMDB32651","http://www.hmdb.ca/metabolites/HMDB32651",null,"InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",{"$nulls":6},126.031694052,"3-Hexenal,2,5-dioxo-","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3","RFTMILUWMDIPHH-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",0,1,0,13433797,"http://pubchem.ncbi.nlm.nih.gov/compound/13433797","hmdb","3-Hexenal,2,5-dioxo-///2,5-Dioxo-3-hexenal///ZINC15121707///AKOS022633191",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
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major species at pH 7.3.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",null,"C02752","http://www.genome.jp/dbget-bin/www_bget?C02752",null,null,"CPD-6862",126.031694052,"4-Hydroxy-6-methyl-2-pyrone","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",0,1,0,54675757,"http://pubchem.ncbi.nlm.nih.gov/compound/54675757","chebi///wikidata///metacyc","4-Hydroxy-6-methyl-2-pyrone///675-10-5///2-Hydroxy-6-methyl-4H-pyran-4-one///4-Hydroxy-6-methyl-2H-pyran-2-one///4-hydroxy-6-methylpyran-2-one///Triacetate lactone///70254-61-4///Triacetic acid lactone///2H-PYRAN-2-ONE, 4-HYDROXY-6-METHYL-///6-methyl-4-hydroxy-2-pyrone///6-Methyl-4-hydroxypyron-(2)///CHEMBL54907///CCRIS 3600///2-hydroxy-6-methylpyran-4-one///4-Hydroxy-6-methylpyran-4-one///CHEBI:16458///NSYSSMYQPLSPOD-UHFFFAOYSA-N///EINECS 211-619-2///NSC 34625///3,5-Dihydroxysorbic acid delta-lactone///BRN 0113815///PubChem9569///Spectrum_001904///SpecPlus_000816///Spectrum2_001978///Spectrum3_001720///Spectrum4_001907///Spectrum5_000594///4-hydroxy-6-methylpyrone///6-methyl-4-hydroxypyrone///ACMC-1BI0S///4-hydroxy-6-methyl-pyrone///4-hydroxy-6-methylpyranone///UNII-S1S883S4EE///4-hydroxy-6-methyl pyranone///BSPBio_003340///H43415_ALDRICH///KBioGR_002500///KBioSS_002438///KSC356A1J///DivK1c_006912///SCHEMBL320025///SCHEMBL918518///SPECTRUM1600759///SPBio_002135///S1S883S4EE///4-hydroxy-6-methyl pyr-2-one///4-Hydroxy-6-Methyl-a-pyrone;///6-Methyl-4-hydroxypyran-2-one///55850_FLUKA",null,83665,"CHEBI:16458///CHEBI:57778","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16458///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57778","Conjugate base of triacetate lactone arising from deprotonation of the 4-hydroxy group; major species at pH 7.3.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",null,"C02752","http://www.genome.jp/dbget-bin/www_bget?C02752",null,null,"CPD-6862",126.031694052,"4-Hydroxy-6-methyl-2-pyrone","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",0,1,0,54675757,"http://pubchem.ncbi.nlm.nih.gov/compound/54675757","chebi///wikidata///metacyc","4-Hydroxy-6-methyl-2-pyrone///675-10-5///2-Hydroxy-6-methyl-4H-pyran-4-one///4-Hydroxy-6-methyl-2H-pyran-2-one///4-hydroxy-6-methylpyran-2-one///Triacetate lactone///70254-61-4///Triacetic acid lactone///2H-PYRAN-2-ONE, 4-HYDROXY-6-METHYL-///6-methyl-4-hydroxy-2-pyrone///6-Methyl-4-hydroxypyron-(2)///CHEMBL54907///CCRIS 3600///2-hydroxy-6-methylpyran-4-one///4-Hydroxy-6-methylpyran-4-one///CHEBI:16458///NSYSSMYQPLSPOD-UHFFFAOYSA-N///EINECS 211-619-2///NSC 34625///3,5-Dihydroxysorbic acid delta-lactone///BRN 0113815///PubChem9569///Spectrum_001904///SpecPlus_000816///Spectrum2_001978///Spectrum3_001720///Spectrum4_001907///Spectrum5_000594///4-hydroxy-6-methylpyrone///6-methyl-4-hydroxypyrone///ACMC-1BI0S///4-hydroxy-6-methyl-pyrone///4-hydroxy-6-methylpyranone///UNII-S1S883S4EE///4-hydroxy-6-methyl pyranone///BSPBio_003340///H43415_ALDRICH///KBioGR_002500///KBioSS_002438///KSC356A1J///DivK1c_006912///SCHEMBL320025///SCHEMBL918518///SPECTRUM1600759///SPBio_002135///S1S883S4EE///4-hydroxy-6-methyl pyr-2-one///4-Hydroxy-6-Methyl-a-pyrone;///6-Methyl-4-hydroxypyran-2-one///55850_FLUKA",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.451126,3916116.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003231048583984, 1878.5806884765625), (55.018726348876953, 6946.99658203125), (60.59149169921875, 1524.10400390625), (60.88006591796875, 1382.5745849609375), (62.482856750488281, 1468.7999267578125), (62.570583343505859, 1636.153564453125), (64.31658935546875, 1479.4613037109375), (64.928245544433594, 2960.39404296875), (65.03955078125, 111140.9765625), (66.042686462402344, 2238.8359375), (79.055145263671875, 2853.970458984375), (81.070686340332031, 3333.678955078125), (91.054740905761719, 2338.88525390625), (93.034286499023438, 27737.865234375), (93.070487976074219, 8729.6884765625), (98.036880493164062, 15360.5126953125), (105.07012939453125, 2387.24755859375), (107.08598327636719, 4156.68212890625), (111.04453277587891, 20387.171875), (121.02895355224609, 179755.015625), (121.03974914550781, 21323.970703125), (122.03261566162109, 2643.6962890625), (123.96465301513672, 2106.7744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MFGALGYVFGDXIX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0103284980472,"MFGALGYVFGDXIX-UHFFFAOYSA-N",189875,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",0,0,0,{"$nulls":5},189875,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",0,0,0,{"$nulls":5},349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.451126,3916116.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003231048583984, 1878.5806884765625), (55.018726348876953, 6946.99658203125), (60.59149169921875, 1524.10400390625), (60.88006591796875, 1382.5745849609375), (62.482856750488281, 1468.7999267578125), (62.570583343505859, 1636.153564453125), (64.31658935546875, 1479.4613037109375), (64.928245544433594, 2960.39404296875), (65.03955078125, 111140.9765625), (66.042686462402344, 2238.8359375), (79.055145263671875, 2853.970458984375), (81.070686340332031, 3333.678955078125), (91.054740905761719, 2338.88525390625), (93.034286499023438, 27737.865234375), (93.070487976074219, 8729.6884765625), (98.036880493164062, 15360.5126953125), (105.07012939453125, 2387.24755859375), (107.08598327636719, 4156.68212890625), (111.04453277587891, 20387.171875), (121.02895355224609, 179755.015625), (121.03974914550781, 21323.970703125), (122.03261566162109, 2643.6962890625), (123.96465301513672, 2106.7744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WQGWDDDVZFFDIG-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0235673216604,"WQGWDDDVZFFDIG-UHFFFAOYSA-N",136231,"CHEBI:16164","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16164","A  benzenetriol carrying hydroxy groups at positions 1, 2 and 3.","C6H6O3","HMDB13674","http://www.hmdb.ca/metabolites/HMDB13674",null,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",null,"C01108","http://www.genome.jp/dbget-bin/www_bget?C01108",null,null,"PYROGALLOL",126.031694052,"pyrogallol","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",0,1,0,1057,"http://pubchem.ncbi.nlm.nih.gov/compound/1057","chebi///wikidata///metacyc///hmdb","pyrogallol///benzene-1,2,3-triol///1,2,3-trihydroxybenzene///pyrogallic acid///87-66-1///1,2,3-benzenetriol///Fouramine Brown AP///fourrine PG///fourrine 85///Pyro///Piral///C.I. Oxidation Base 32///fouramine base ap///Benzenetriol///C.I. 76515///1,2,3-Trihydroxybenzen///Benzene, 1,2,3-trihydroxy-///2,3-Dihydroxyphenol///CI Oxidation Base 32///NSC 5035///UNII-01Y4A2QXY0///CCRIS 1940///CHEMBL307145///HSDB 794///CHEBI:16164///1,2,3-Trihydroxybenzen [Czech]///WQGWDDDVZFFDIG-UHFFFAOYSA-N///1,2,3-TRIHYDROXY-BENZENE///EINECS 201-762-9///BRN 0907431///NCGC00091507-01///CI 76515///AI3-00709///DSSTox_CID_5983///DSSTox_RID_77980///DSSTox_GSID_25983///35296-77-6///1,2,3-Trihydroxybenzen (CZECH)///2,2',2\"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]///CAS-87-66-1///GMN///PYG///Pyrogallol polymer///Pyrogallol [NF]///Pyrogallol solution///1,3-Benzenetriol///PYROP///Pyrogallol [NF X]///1,3-Trihydroxybenzen///1,3-Trihydroxybenzene",null,136231,"CHEBI:16164","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16164","A  benzenetriol carrying hydroxy groups at positions 1, 2 and 3.","C6H6O3","HMDB13674","http://www.hmdb.ca/metabolites/HMDB13674",null,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",null,"C01108","http://www.genome.jp/dbget-bin/www_bget?C01108",null,null,"PYROGALLOL",126.031694052,"pyrogallol","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",0,1,0,1057,"http://pubchem.ncbi.nlm.nih.gov/compound/1057","chebi///wikidata///metacyc///hmdb","pyrogallol///benzene-1,2,3-triol///1,2,3-trihydroxybenzene///pyrogallic acid///87-66-1///1,2,3-benzenetriol///Fouramine Brown AP///fourrine PG///fourrine 85///Pyro///Piral///C.I. Oxidation Base 32///fouramine base ap///Benzenetriol///C.I. 76515///1,2,3-Trihydroxybenzen///Benzene, 1,2,3-trihydroxy-///2,3-Dihydroxyphenol///CI Oxidation Base 32///NSC 5035///UNII-01Y4A2QXY0///CCRIS 1940///CHEMBL307145///HSDB 794///CHEBI:16164///1,2,3-Trihydroxybenzen [Czech]///WQGWDDDVZFFDIG-UHFFFAOYSA-N///1,2,3-TRIHYDROXY-BENZENE///EINECS 201-762-9///BRN 0907431///NCGC00091507-01///CI 76515///AI3-00709///DSSTox_CID_5983///DSSTox_RID_77980///DSSTox_GSID_25983///35296-77-6///1,2,3-Trihydroxybenzen (CZECH)///2,2',2\"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]///CAS-87-66-1///GMN///PYG///Pyrogallol polymer///Pyrogallol [NF]///Pyrogallol solution///1,3-Benzenetriol///PYROP///Pyrogallol [NF X]///1,3-Trihydroxybenzen///1,3-Trihydroxybenzene",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.451126,3916116.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003231048583984, 1878.5806884765625), (55.018726348876953, 6946.99658203125), (60.59149169921875, 1524.10400390625), (60.88006591796875, 1382.5745849609375), (62.482856750488281, 1468.7999267578125), (62.570583343505859, 1636.153564453125), (64.31658935546875, 1479.4613037109375), (64.928245544433594, 2960.39404296875), (65.03955078125, 111140.9765625), (66.042686462402344, 2238.8359375), (79.055145263671875, 2853.970458984375), (81.070686340332031, 3333.678955078125), (91.054740905761719, 2338.88525390625), (93.034286499023438, 27737.865234375), (93.070487976074219, 8729.6884765625), (98.036880493164062, 15360.5126953125), (105.07012939453125, 2387.24755859375), (107.08598327636719, 4156.68212890625), (111.04453277587891, 20387.171875), (121.02895355224609, 179755.015625), (121.03974914550781, 21323.970703125), (122.03261566162109, 2643.6962890625), (123.96465301513672, 2106.7744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GGNQRNBDZQJCCN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0237313954443,"GGNQRNBDZQJCCN-UHFFFAOYSA-N",34729,"CHEBI:16971","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16971","A benzenetriol carrying hydroxy groups at positions 1, 2 and 4.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",null,"C02814","http://www.genome.jp/dbget-bin/www_bget?C02814",null,null,"CPD-8130",126.031694052,"1,2,4-BENZENETRIOL","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",0,1,0,10787,"http://pubchem.ncbi.nlm.nih.gov/compound/10787","chebi///wikidata///metacyc","1,2,4-BENZENETRIOL///1,2,4-Trihydroxybenzene///Benzene-1,2,4-triol///Hydroxyhydroquinone///533-73-3///Hydroxyquinol///Oxyhydroquinone///2,5-Dihydroxyphenol///4-Hydroxycatechol///1,3,4-Benzenetriol///Hydroquinone, hydroxy-///1,3,4-Trihydroxybenzene///Oxyhydrochinon///Oxyhydrochinon [German]///NSC 2818///CCRIS 2987///CHEBI:16971///GGNQRNBDZQJCCN-UHFFFAOYSA-N///EINECS 208-575-1///BRN 2042863///AI3-19361///1,4-Benzenetriol///Benzene-1,4-triol///1,4-Trihydroxybenzene///monohydroxy hydroquinone///AC1L1VXZ///WLN: QR BQ DQ///bmse000831///1,2,4-trihydroxy benzene///AC1Q78MW///ACMC-1B10C///SCHEMBL33527///2-Hydroxy-1,4-hydroquinone///2-Hydroxy-p-benzohydroquinone///KSC270C4D///UNII-173O8B04RD///173401_ALDRICH///CHEMBL3092389///CTK1H0141///NSC2818///173O8B04RD///ZINC388437///NSC-2818///ANW-31724///c0264///CT-052///ZINC00388437///AKOS015889832///AS00200///TRA0047808///AC-12373///AK164434///AN-45655///CJ-03250///KB-09993///LS-32260///OR000528///P155///SC-17701///SY004215///ZB011514///AB1008679///DB-018727///TR-018878///FT-0606254///ST51051808///8-AMINO-1-NAPHTHOL-3,6-SULPHONIC ACID///C02814///K-9683///4-06-00-07338 (Beilstein Handbook Reference)///Q-200056///2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-5-HYDROXY///InChI=1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9///HQN",null,34729,"CHEBI:16971","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16971","A benzenetriol carrying hydroxy groups at positions 1, 2 and 4.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",null,"C02814","http://www.genome.jp/dbget-bin/www_bget?C02814",null,null,"CPD-8130",126.031694052,"1,2,4-BENZENETRIOL","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",0,1,0,10787,"http://pubchem.ncbi.nlm.nih.gov/compound/10787","chebi///wikidata///metacyc","1,2,4-BENZENETRIOL///1,2,4-Trihydroxybenzene///Benzene-1,2,4-triol///Hydroxyhydroquinone///533-73-3///Hydroxyquinol///Oxyhydroquinone///2,5-Dihydroxyphenol///4-Hydroxycatechol///1,3,4-Benzenetriol///Hydroquinone, hydroxy-///1,3,4-Trihydroxybenzene///Oxyhydrochinon///Oxyhydrochinon [German]///NSC 2818///CCRIS 2987///CHEBI:16971///GGNQRNBDZQJCCN-UHFFFAOYSA-N///EINECS 208-575-1///BRN 2042863///AI3-19361///1,4-Benzenetriol///Benzene-1,4-triol///1,4-Trihydroxybenzene///monohydroxy hydroquinone///AC1L1VXZ///WLN: QR BQ DQ///bmse000831///1,2,4-trihydroxy benzene///AC1Q78MW///ACMC-1B10C///SCHEMBL33527///2-Hydroxy-1,4-hydroquinone///2-Hydroxy-p-benzohydroquinone///KSC270C4D///UNII-173O8B04RD///173401_ALDRICH///CHEMBL3092389///CTK1H0141///NSC2818///173O8B04RD///ZINC388437///NSC-2818///ANW-31724///c0264///CT-052///ZINC00388437///AKOS015889832///AS00200///TRA0047808///AC-12373///AK164434///AN-45655///CJ-03250///KB-09993///LS-32260///OR000528///P155///SC-17701///SY004215///ZB011514///AB1008679///DB-018727///TR-018878///FT-0606254///ST51051808///8-AMINO-1-NAPHTHOL-3,6-SULPHONIC ACID///C02814///K-9683///4-06-00-07338 (Beilstein Handbook Reference)///Q-200056///2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-5-HYDROXY///InChI=1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9///HQN",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.451126,3916116.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003231048583984, 1878.5806884765625), (55.018726348876953, 6946.99658203125), (60.59149169921875, 1524.10400390625), (60.88006591796875, 1382.5745849609375), (62.482856750488281, 1468.7999267578125), (62.570583343505859, 1636.153564453125), (64.31658935546875, 1479.4613037109375), (64.928245544433594, 2960.39404296875), (65.03955078125, 111140.9765625), (66.042686462402344, 2238.8359375), (79.055145263671875, 2853.970458984375), (81.070686340332031, 3333.678955078125), (91.054740905761719, 2338.88525390625), (93.034286499023438, 27737.865234375), (93.070487976074219, 8729.6884765625), (98.036880493164062, 15360.5126953125), (105.07012939453125, 2387.24755859375), (107.08598327636719, 4156.68212890625), (111.04453277587891, 20387.171875), (121.02895355224609, 179755.015625), (121.03974914550781, 21323.970703125), (122.03261566162109, 2643.6962890625), (123.96465301513672, 2106.7744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NPMQEIOINVDLMV-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0136383156254,"NPMQEIOINVDLMV-UHFFFAOYSA-N",82727,"CHEBI:76245","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76245","A member of the class of furans that is 5-methyl-2-methylenefuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",{"$nulls":5},"CPD-10205",126.031694052,"4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",0,1,0,17755065,"http://pubchem.ncbi.nlm.nih.gov/compound/17755065","chebi///metacyc","4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one///4-hydroxy-5-methyl-2-methylene-3(2H)-furanone///SCHEMBL15154876///CHEBI:76245///4-hydroxy-5-methyl-2-methylene-3-furanone///C20718",null,82727,"CHEBI:76245","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76245","A member of the class of furans that is 5-methyl-2-methylenefuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",{"$nulls":5},"CPD-10205",126.031694052,"4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",0,1,0,17755065,"http://pubchem.ncbi.nlm.nih.gov/compound/17755065","chebi///metacyc","4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one///4-hydroxy-5-methyl-2-methylene-3(2H)-furanone///SCHEMBL15154876///CHEBI:76245///4-hydroxy-5-methyl-2-methylene-3-furanone///C20718",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.451126,3916116.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003231048583984, 1878.5806884765625), (55.018726348876953, 6946.99658203125), (60.59149169921875, 1524.10400390625), (60.88006591796875, 1382.5745849609375), (62.482856750488281, 1468.7999267578125), (62.570583343505859, 1636.153564453125), (64.31658935546875, 1479.4613037109375), (64.928245544433594, 2960.39404296875), (65.03955078125, 111140.9765625), (66.042686462402344, 2238.8359375), (79.055145263671875, 2853.970458984375), (81.070686340332031, 3333.678955078125), (91.054740905761719, 2338.88525390625), (93.034286499023438, 27737.865234375), (93.070487976074219, 8729.6884765625), (98.036880493164062, 15360.5126953125), (105.07012939453125, 2387.24755859375), (107.08598327636719, 4156.68212890625), (111.04453277587891, 20387.171875), (121.02895355224609, 179755.015625), (121.03974914550781, 21323.970703125), (122.03261566162109, 2643.6962890625), (123.96465301513672, 2106.7744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NOEGNKMFWQHSLB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0174182646562,"NOEGNKMFWQHSLB-UHFFFAOYSA-N",82518,"CHEBI:412516","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:412516","A member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo.","C6H6O3","HMDB34355","http://www.hmdb.ca/metabolites/HMDB34355",null,"InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",null,"C11101","http://www.genome.jp/dbget-bin/www_bget?C11101",null,null,"CPD-11572",126.031694052,"5-HYDROXYMETHYLFURFURAL","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",0,1,0,237332,"http://pubchem.ncbi.nlm.nih.gov/compound/237332","chebi///metacyc///hmdb","5-HYDROXYMETHYLFURFURAL///67-47-0///5-Hydroxymethyl-2-furaldehyde///5-(Hydroxymethyl)furfural///5-(hydroxymethyl)furan-2-carbaldehyde///5-(Hydroxymethyl)-2-furaldehyde///Hydroxymethylfurfural///5-(Hydroxymethyl)-2-furfural///5-Oxymethylfurfurole///5-Hydroxymethylfuraldehyde///Hydroxymethylfurfurole///5-Hydroxymethylfuran-2-aldehyde///Hydroxymethylfurfuraldehyde///Hydroxymethylfurfuralaldehyde///2-Hydroxymethyl-5-furfural///5-Hydroxymethylfurfuraldehyde///5-(Hydroxymethyl)-2-furancarbonal///5-(Hydroxymethyl)-2-furfuraldehyde///5-Hydroxymethyl-2-formylfuran///2-Furaldehyde, 5-(hydroxymethyl)-///2-Furancarboxaldehyde, 5-(hydroxymethyl)-///5-Hydroxymethyl-2-furancarboxaldehyde///HMF///5-(Hydroxymethyl)-2-furancarboxaldehyde///5-Hydroxymethyl-2-furfural///5-(Hyddroxymethyl)furfurole///5-HMF///5-HYDROXYMETHYL-FURFURAL///CHEBI:412516///5-(Hydroxymethyl)furan-2-aldehyde///5-Hydroxymethyl-2-furancarbaldehyde///NSC 40738///5-(Hydroxymethyl)furfurole///C6H6O3///CCRIS 3160///NOEGNKMFWQHSLB-UHFFFAOYSA-N///EINECS 200-654-9///MFCD00003234///5-(Hydroxymethyl)furan-2-carboxaldehyde///BRN 0110889///ST056380///DSSTox_CID_10428///DSSTox_RID_78848///DSSTox_GSID_30428///5-hydroxymethyl furfural///5-(HYDROXYMETHYL)FURFURAL,98%///CAS-67-47-0///5-formylfurfuryl alcohol///AC1L5YKE///5-hydroxy methyl furfural",null,82518,"CHEBI:412516","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:412516","A member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo.","C6H6O3","HMDB34355","http://www.hmdb.ca/metabolites/HMDB34355",null,"InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",null,"C11101","http://www.genome.jp/dbget-bin/www_bget?C11101",null,null,"CPD-11572",126.031694052,"5-HYDROXYMETHYLFURFURAL","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",0,1,0,237332,"http://pubchem.ncbi.nlm.nih.gov/compound/237332","chebi///metacyc///hmdb","5-HYDROXYMETHYLFURFURAL///67-47-0///5-Hydroxymethyl-2-furaldehyde///5-(Hydroxymethyl)furfural///5-(hydroxymethyl)furan-2-carbaldehyde///5-(Hydroxymethyl)-2-furaldehyde///Hydroxymethylfurfural///5-(Hydroxymethyl)-2-furfural///5-Oxymethylfurfurole///5-Hydroxymethylfuraldehyde///Hydroxymethylfurfurole///5-Hydroxymethylfuran-2-aldehyde///Hydroxymethylfurfuraldehyde///Hydroxymethylfurfuralaldehyde///2-Hydroxymethyl-5-furfural///5-Hydroxymethylfurfuraldehyde///5-(Hydroxymethyl)-2-furancarbonal///5-(Hydroxymethyl)-2-furfuraldehyde///5-Hydroxymethyl-2-formylfuran///2-Furaldehyde, 5-(hydroxymethyl)-///2-Furancarboxaldehyde, 5-(hydroxymethyl)-///5-Hydroxymethyl-2-furancarboxaldehyde///HMF///5-(Hydroxymethyl)-2-furancarboxaldehyde///5-Hydroxymethyl-2-furfural///5-(Hyddroxymethyl)furfurole///5-HMF///5-HYDROXYMETHYL-FURFURAL///CHEBI:412516///5-(Hydroxymethyl)furan-2-aldehyde///5-Hydroxymethyl-2-furancarbaldehyde///NSC 40738///5-(Hydroxymethyl)furfurole///C6H6O3///CCRIS 3160///NOEGNKMFWQHSLB-UHFFFAOYSA-N///EINECS 200-654-9///MFCD00003234///5-(Hydroxymethyl)furan-2-carboxaldehyde///BRN 0110889///ST056380///DSSTox_CID_10428///DSSTox_RID_78848///DSSTox_GSID_30428///5-hydroxymethyl furfural///5-(HYDROXYMETHYL)FURFURAL,98%///CAS-67-47-0///5-formylfurfuryl alcohol///AC1L5YKE///5-hydroxy methyl furfural",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.451126,3916116.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003231048583984, 1878.5806884765625), (55.018726348876953, 6946.99658203125), (60.59149169921875, 1524.10400390625), (60.88006591796875, 1382.5745849609375), (62.482856750488281, 1468.7999267578125), (62.570583343505859, 1636.153564453125), (64.31658935546875, 1479.4613037109375), (64.928245544433594, 2960.39404296875), (65.03955078125, 111140.9765625), (66.042686462402344, 2238.8359375), (79.055145263671875, 2853.970458984375), (81.070686340332031, 3333.678955078125), (91.054740905761719, 2338.88525390625), (93.034286499023438, 27737.865234375), (93.070487976074219, 8729.6884765625), (98.036880493164062, 15360.5126953125), (105.07012939453125, 2387.24755859375), (107.08598327636719, 4156.68212890625), (111.04453277587891, 20387.171875), (121.02895355224609, 179755.015625), (121.03974914550781, 21323.970703125), (122.03261566162109, 2643.6962890625), (123.96465301513672, 2106.7744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HDJLSECJEQSPKW-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00561232847834,"HDJLSECJEQSPKW-UHFFFAOYSA-N",40361,{"$nulls":3},"C6H6O3","HMDB29750","http://www.hmdb.ca/metabolites/HMDB29750",null,"InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Methyl 2-furoate","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",0,1,0,11902,"http://pubchem.ncbi.nlm.nih.gov/compound/11902","hmdb","Methyl 2-furoate///Methyl furan-2-carboxylate///611-13-2///Methyl pyromucate///Methyl 2-furancarboxylate///METHYL FUROATE///2-Furancarboxylic acid, methyl ester///2-(Methoxycarbonyl)furan///Pyromucic acid methyl ester///2-FUROIC ACID, METHYL ESTER///Methyl 2-furylcarboxylate///NSC 35551///Furoic acid, methyl ester///UNII-O9A8D29YDE///2-Furoic acid methyl ester///FEMA No. 2703///CCRIS 2158///Furancarboxylic acid, methyl ester///HDJLSECJEQSPKW-UHFFFAOYSA-N///EINECS 210-254-6///furan-2-carboxylic acid methyl ester///SBB059585///BRN 0111110///AI3-23585///1334-76-5///PubChem7090///Methyl .alpha.-furoate///Furoic acid methyl ester///ACMC-1BVH2///WLN: T5OJ BVO1///AC1L1YE9///O9A8D29YDE///KSC493E6P///SCHEMBL363937///W270318_ALDRICH///furan-2-carboxylic acid methyl///129852_ALDRICH///48050_FLUKA///CTK3J3267///ZINC388192///NSC35551///2-Furancarboxylic Acid Methyl Ester///2-furan carboxylic acid methyl ester///ANW-75614///MFCD00003236///NSC-35551///STK397389///ZINC00388192///AKOS000120062///CS11606///LS-2926///MCULE-5445948487///RL04304///RP19666///TRA0032626///TRA0065124///VZ32543///AJ-20482///AK-73007///AN-21620///BC218745///BR-73007///HE000442///KB-86363///M650///ZB011347///Furan-.alpha.-carboxylic acid methyl ester///DB-003714///KB-114546///ST2413494///TR-021059///AM20100488///F0075///FT-0612467///ST50715784///M-6041///5-18-06-00103 (Beilstein Handbook Reference)///I14-1083///Q-100703///T6992931///I14-13671///I14-21911///I14-23319///UNII-WS10TS94NA component HDJLSECJEQSPKW-UHFFFAOYSA-N",null,40361,{"$nulls":3},"C6H6O3","HMDB29750","http://www.hmdb.ca/metabolites/HMDB29750",null,"InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Methyl 2-furoate","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",0,1,0,11902,"http://pubchem.ncbi.nlm.nih.gov/compound/11902","hmdb","Methyl 2-furoate///Methyl furan-2-carboxylate///611-13-2///Methyl pyromucate///Methyl 2-furancarboxylate///METHYL FUROATE///2-Furancarboxylic acid, methyl ester///2-(Methoxycarbonyl)furan///Pyromucic acid methyl ester///2-FUROIC ACID, METHYL ESTER///Methyl 2-furylcarboxylate///NSC 35551///Furoic acid, methyl ester///UNII-O9A8D29YDE///2-Furoic acid methyl ester///FEMA No. 2703///CCRIS 2158///Furancarboxylic acid, methyl ester///HDJLSECJEQSPKW-UHFFFAOYSA-N///EINECS 210-254-6///furan-2-carboxylic acid methyl ester///SBB059585///BRN 0111110///AI3-23585///1334-76-5///PubChem7090///Methyl .alpha.-furoate///Furoic acid methyl ester///ACMC-1BVH2///WLN: T5OJ BVO1///AC1L1YE9///O9A8D29YDE///KSC493E6P///SCHEMBL363937///W270318_ALDRICH///furan-2-carboxylic acid methyl///129852_ALDRICH///48050_FLUKA///CTK3J3267///ZINC388192///NSC35551///2-Furancarboxylic Acid Methyl Ester///2-furan carboxylic acid methyl ester///ANW-75614///MFCD00003236///NSC-35551///STK397389///ZINC00388192///AKOS000120062///CS11606///LS-2926///MCULE-5445948487///RL04304///RP19666///TRA0032626///TRA0065124///VZ32543///AJ-20482///AK-73007///AN-21620///BC218745///BR-73007///HE000442///KB-86363///M650///ZB011347///Furan-.alpha.-carboxylic acid methyl ester///DB-003714///KB-114546///ST2413494///TR-021059///AM20100488///F0075///FT-0612467///ST50715784///M-6041///5-18-06-00103 (Beilstein Handbook Reference)///I14-1083///Q-100703///T6992931///I14-13671///I14-21911///I14-23319///UNII-WS10TS94NA component HDJLSECJEQSPKW-UHFFFAOYSA-N",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.451126,3916116.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003231048583984, 1878.5806884765625), (55.018726348876953, 6946.99658203125), (60.59149169921875, 1524.10400390625), (60.88006591796875, 1382.5745849609375), (62.482856750488281, 1468.7999267578125), (62.570583343505859, 1636.153564453125), (64.31658935546875, 1479.4613037109375), (64.928245544433594, 2960.39404296875), (65.03955078125, 111140.9765625), (66.042686462402344, 2238.8359375), (79.055145263671875, 2853.970458984375), (81.070686340332031, 3333.678955078125), (91.054740905761719, 2338.88525390625), (93.034286499023438, 27737.865234375), (93.070487976074219, 8729.6884765625), (98.036880493164062, 15360.5126953125), (105.07012939453125, 2387.24755859375), (107.08598327636719, 4156.68212890625), (111.04453277587891, 20387.171875), (121.02895355224609, 179755.015625), (121.03974914550781, 21323.970703125), (122.03261566162109, 2643.6962890625), (123.96465301513672, 2106.7744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IZYQYTLECIJWMX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0221676760787,"IZYQYTLECIJWMX-UHFFFAOYSA-N",52808,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",{"$nulls":5},"CPD-9735",126.031694052,"2-oxohexa-4,5-cyclopropyl-5-enoate","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",0,1,0,25200910,"http://pubchem.ncbi.nlm.nih.gov/compound/25200910","metacyc","2-oxohexa-4,5-cyclopropyl-5-enoate///2-keto-4,5-cyclopropylhex-5-enoate///2-(2-methylidenecyclopropyl)-2-oxoacetate",null,52808,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",{"$nulls":5},"CPD-9735",126.031694052,"2-oxohexa-4,5-cyclopropyl-5-enoate","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",0,1,0,25200910,"http://pubchem.ncbi.nlm.nih.gov/compound/25200910","metacyc","2-oxohexa-4,5-cyclopropyl-5-enoate///2-keto-4,5-cyclopropylhex-5-enoate///2-(2-methylidenecyclopropyl)-2-oxoacetate",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.451126,3916116.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003231048583984, 1878.5806884765625), (55.018726348876953, 6946.99658203125), (60.59149169921875, 1524.10400390625), (60.88006591796875, 1382.5745849609375), (62.482856750488281, 1468.7999267578125), (62.570583343505859, 1636.153564453125), (64.31658935546875, 1479.4613037109375), (64.928245544433594, 2960.39404296875), (65.03955078125, 111140.9765625), (66.042686462402344, 2238.8359375), (79.055145263671875, 2853.970458984375), (81.070686340332031, 3333.678955078125), (91.054740905761719, 2338.88525390625), (93.034286499023438, 27737.865234375), (93.070487976074219, 8729.6884765625), (98.036880493164062, 15360.5126953125), (105.07012939453125, 2387.24755859375), (107.08598327636719, 4156.68212890625), (111.04453277587891, 20387.171875), (121.02895355224609, 179755.015625), (121.03974914550781, 21323.970703125), (122.03261566162109, 2643.6962890625), (123.96465301513672, 2106.7744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QCDYQQDYXPDABM-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0239079633456,"QCDYQQDYXPDABM-UHFFFAOYSA-N",98786,"CHEBI:16204","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16204","A benzenetriol with hydroxy groups at position 1, 3 and 5.","C6H6O3","HMDB13675","http://www.hmdb.ca/metabolites/HMDB13675",null,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",null,"c02183","http://www.genome.jp/dbget-bin/www_bget?c02183",null,null,"CPD-16",126.031694052,"phloroglucinol","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",0,1,0,359,"http://pubchem.ncbi.nlm.nih.gov/compound/359","chebi///wikidata///metacyc///hmdb","phloroglucinol///1,3,5-trihydroxybenzene///Benzene-1,3,5-triol///108-73-6///1,3,5-benzenetriol///Phloroglucine///Phloroglucin///Spasfon-Lyoc///Benzene-s-triol///s-Trihydroxybenzene///5-Hydroxyresorcinol///Benzene, trihydroxy///sym-Trihydroxybenzene///3,5-Dihydroxyphenol///5-Oxyresorcinol///Dilospan S///Floroglucin///Floroglucinol///1,3,5-THB///5-Oxyresorcinolphloroglucin///1,3,5-Trihydroxycyclohexatriene///5-Benzenetriol///1,3,5-Triol///Benzene, 1,3,5-trihydroxy-///Floroglucin [Czech]///Phloroglucinol (JAN)///Floroglucinol [Czech]///Phloroglucinol anhydrous///UNII-DHD7FFG6YS///NSC 1572///Phloroglucinol, anhydrous///CCRIS 4147///CHEMBL473159///CHEBI:16204///QCDYQQDYXPDABM-UHFFFAOYSA-N///EINECS 203-611-2///BRN 1341907///AI3-08848///626-71-1///NCGC00166270-01///1,5-Benzenetriol///Dilospan S (TN)///PubChem2603///Phloroglucinol [BAN]///1,3,5-benzenetrioe///1,5-Trihydroxybenzene///1,5-Triol///DHD7FFG6YS///AC1Q1GOU///1,2,5-trihydroxybenzene",null,98786,"CHEBI:16204","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16204","A benzenetriol with hydroxy groups at position 1, 3 and 5.","C6H6O3","HMDB13675","http://www.hmdb.ca/metabolites/HMDB13675",null,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",null,"c02183","http://www.genome.jp/dbget-bin/www_bget?c02183",null,null,"CPD-16",126.031694052,"phloroglucinol","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",0,1,0,359,"http://pubchem.ncbi.nlm.nih.gov/compound/359","chebi///wikidata///metacyc///hmdb","phloroglucinol///1,3,5-trihydroxybenzene///Benzene-1,3,5-triol///108-73-6///1,3,5-benzenetriol///Phloroglucine///Phloroglucin///Spasfon-Lyoc///Benzene-s-triol///s-Trihydroxybenzene///5-Hydroxyresorcinol///Benzene, trihydroxy///sym-Trihydroxybenzene///3,5-Dihydroxyphenol///5-Oxyresorcinol///Dilospan S///Floroglucin///Floroglucinol///1,3,5-THB///5-Oxyresorcinolphloroglucin///1,3,5-Trihydroxycyclohexatriene///5-Benzenetriol///1,3,5-Triol///Benzene, 1,3,5-trihydroxy-///Floroglucin [Czech]///Phloroglucinol (JAN)///Floroglucinol [Czech]///Phloroglucinol anhydrous///UNII-DHD7FFG6YS///NSC 1572///Phloroglucinol, anhydrous///CCRIS 4147///CHEMBL473159///CHEBI:16204///QCDYQQDYXPDABM-UHFFFAOYSA-N///EINECS 203-611-2///BRN 1341907///AI3-08848///626-71-1///NCGC00166270-01///1,5-Benzenetriol///Dilospan S (TN)///PubChem2603///Phloroglucinol [BAN]///1,3,5-benzenetrioe///1,5-Trihydroxybenzene///1,5-Triol///DHD7FFG6YS///AC1Q1GOU///1,2,5-trihydroxybenzene",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.451126,3916116.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003231048583984, 1878.5806884765625), (55.018726348876953, 6946.99658203125), (60.59149169921875, 1524.10400390625), (60.88006591796875, 1382.5745849609375), (62.482856750488281, 1468.7999267578125), (62.570583343505859, 1636.153564453125), (64.31658935546875, 1479.4613037109375), (64.928245544433594, 2960.39404296875), (65.03955078125, 111140.9765625), (66.042686462402344, 2238.8359375), (79.055145263671875, 2853.970458984375), (81.070686340332031, 3333.678955078125), (91.054740905761719, 2338.88525390625), (93.034286499023438, 27737.865234375), (93.070487976074219, 8729.6884765625), (98.036880493164062, 15360.5126953125), (105.07012939453125, 2387.24755859375), (107.08598327636719, 4156.68212890625), (111.04453277587891, 20387.171875), (121.02895355224609, 179755.015625), (121.03974914550781, 21323.970703125), (122.03261566162109, 2643.6962890625), (123.96465301513672, 2106.7744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OVOCLWJUABOAPL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0128604049427,"OVOCLWJUABOAPL-UHFFFAOYSA-N",90585,"CHEBI:89918","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89918",null,"C6H6O3","HMDB59735","http://www.hmdb.ca/metabolites/HMDB59735",null,"InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"5-methyl-2-furoic acid","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",0,1,0,74710,"http://pubchem.ncbi.nlm.nih.gov/compound/74710","chebi///hmdb","5-methyl-2-furoic acid///5-methylfuran-2-carboxylic acid///1917-15-3///5-Methyl-furan-2-carboxylic acid///5-Methyl-2-furancarboxylic acid///5-Methylfuran-2-carboxylicacid///2-Furancarboxylic acid, 5-methyl-///MFCD00092359///ST082328///DSSTox_CID_1627///DSSTox_RID_76243///DSSTox_GSID_21627///CAS-1917-15-3///5-Methylpyromucic acid///Enamine_005593///AC1L2MHP///AC1Q2QTC///AC1Q2MO1///SCHEMBL143244///UNII-3J3M51P3V4///CHEMBL3183624///CHEBI:89918///CTK4E0771///ZINC62699///5-methyl-2-furanecarboxylic acid///2-Furancarboxylic acid,5-methyl-///5-Methyl furan-2-carboxylic acid///OVOCLWJUABOAPL-UHFFFAOYSA-N///3J3M51P3V4///HMS1409O05///ACN-S001660///ACT08259///NSC35552///Tox21_202200///Tox21_302827///ANW-49980///AR-1G8869///CM-992///GEO-01824///NSC-35552///RW3784///SBB005609///STK397467///AKOS000295878///CS19440///MCULE-6590848957///QC-3303///RS-0369///TRA0067380///VZ30481",null,90585,"CHEBI:89918","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89918",null,"C6H6O3","HMDB59735","http://www.hmdb.ca/metabolites/HMDB59735",null,"InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"5-methyl-2-furoic acid","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",0,1,0,74710,"http://pubchem.ncbi.nlm.nih.gov/compound/74710","chebi///hmdb","5-methyl-2-furoic acid///5-methylfuran-2-carboxylic acid///1917-15-3///5-Methyl-furan-2-carboxylic acid///5-Methyl-2-furancarboxylic acid///5-Methylfuran-2-carboxylicacid///2-Furancarboxylic acid, 5-methyl-///MFCD00092359///ST082328///DSSTox_CID_1627///DSSTox_RID_76243///DSSTox_GSID_21627///CAS-1917-15-3///5-Methylpyromucic acid///Enamine_005593///AC1L2MHP///AC1Q2QTC///AC1Q2MO1///SCHEMBL143244///UNII-3J3M51P3V4///CHEMBL3183624///CHEBI:89918///CTK4E0771///ZINC62699///5-methyl-2-furanecarboxylic acid///2-Furancarboxylic acid,5-methyl-///5-Methyl furan-2-carboxylic acid///OVOCLWJUABOAPL-UHFFFAOYSA-N///3J3M51P3V4///HMS1409O05///ACN-S001660///ACT08259///NSC35552///Tox21_202200///Tox21_302827///ANW-49980///AR-1G8869///CM-992///GEO-01824///NSC-35552///RW3784///SBB005609///STK397467///AKOS000295878///CS19440///MCULE-6590848957///QC-3303///RS-0369///TRA0067380///VZ30481",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.451126,3916116.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003231048583984, 1878.5806884765625), (55.018726348876953, 6946.99658203125), (60.59149169921875, 1524.10400390625), (60.88006591796875, 1382.5745849609375), (62.482856750488281, 1468.7999267578125), (62.570583343505859, 1636.153564453125), (64.31658935546875, 1479.4613037109375), (64.928245544433594, 2960.39404296875), (65.03955078125, 111140.9765625), (66.042686462402344, 2238.8359375), (79.055145263671875, 2853.970458984375), (81.070686340332031, 3333.678955078125), (91.054740905761719, 2338.88525390625), (93.034286499023438, 27737.865234375), (93.070487976074219, 8729.6884765625), (98.036880493164062, 15360.5126953125), (105.07012939453125, 2387.24755859375), (107.08598327636719, 4156.68212890625), (111.04453277587891, 20387.171875), (121.02895355224609, 179755.015625), (121.03974914550781, 21323.970703125), (122.03261566162109, 2643.6962890625), (123.96465301513672, 2106.7744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LCOGJKFAVXDKBI-PHDIDXHHSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00639943291302,"LCOGJKFAVXDKBI-PHDIDXHHSA-N",66446,"CHEBI:32577","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32577",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",{"$nulls":6},126.031694052,"isolevoglucosenone","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2","LCOGJKFAVXDKBI-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",0,1,0,5460915,"http://pubchem.ncbi.nlm.nih.gov/compound/5460915","chebi","isolevoglucosenone///(1R,5R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one///1,6-anhydro-2,3-dideoxy-beta-D-glycero-hex-2-enopyranos-4-ulose///AC1NUTWE///SCHEMBL489017///CHEBI:32577///ZINC22061529///HE259691///6,8-Dioxabicyclo3.2.1oct-3-en-2-one, -///6,8-DIOXABICYCLO[3.2.1]OCT-3-EN-2-ONE,(1R,5R)-///33647-85-7",null,66446,"CHEBI:32577","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32577",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",{"$nulls":6},126.031694052,"isolevoglucosenone","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2","LCOGJKFAVXDKBI-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",0,1,0,5460915,"http://pubchem.ncbi.nlm.nih.gov/compound/5460915","chebi","isolevoglucosenone///(1R,5R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one///1,6-anhydro-2,3-dideoxy-beta-D-glycero-hex-2-enopyranos-4-ulose///AC1NUTWE///SCHEMBL489017///CHEBI:32577///ZINC22061529///HE259691///6,8-Dioxabicyclo3.2.1oct-3-en-2-one, -///6,8-DIOXABICYCLO[3.2.1]OCT-3-EN-2-ONE,(1R,5R)-///33647-85-7",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.451126,3916116.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003231048583984, 1878.5806884765625), (55.018726348876953, 6946.99658203125), (60.59149169921875, 1524.10400390625), (60.88006591796875, 1382.5745849609375), (62.482856750488281, 1468.7999267578125), (62.570583343505859, 1636.153564453125), (64.31658935546875, 1479.4613037109375), (64.928245544433594, 2960.39404296875), (65.03955078125, 111140.9765625), (66.042686462402344, 2238.8359375), (79.055145263671875, 2853.970458984375), (81.070686340332031, 3333.678955078125), (91.054740905761719, 2338.88525390625), (93.034286499023438, 27737.865234375), (93.070487976074219, 8729.6884765625), (98.036880493164062, 15360.5126953125), (105.07012939453125, 2387.24755859375), (107.08598327636719, 4156.68212890625), (111.04453277587891, 20387.171875), (121.02895355224609, 179755.015625), (121.03974914550781, 21323.970703125), (122.03261566162109, 2643.6962890625), (123.96465301513672, 2106.7744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QNXPRMJHYUHYKW-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0108059820747,"QNXPRMJHYUHYKW-UHFFFAOYSA-N",101655,"CHEBI:76246","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76246","An alpha-diketone that is the 3,4-diketo derivative of 2-methyl-5-methylenefuran.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"CHEBI:76246","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N",0,1,0,72193704,"http://pubchem.ncbi.nlm.nih.gov/compound/72193704","chebi","CHEBI:76246///2-methyl-5-methylenefuran-3,4(2H,5H)-dione",null,101655,"CHEBI:76246","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76246","An alpha-diketone that is the 3,4-diketo derivative of 2-methyl-5-methylenefuran.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"CHEBI:76246","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3","QNXPRMJHYUHYKW-UHFFFAOYSA-N",0,1,0,72193704,"http://pubchem.ncbi.nlm.nih.gov/compound/72193704","chebi","CHEBI:76246///2-methyl-5-methylenefuran-3,4(2H,5H)-dione",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.451126,3916116.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003231048583984, 1878.5806884765625), (55.018726348876953, 6946.99658203125), (60.59149169921875, 1524.10400390625), (60.88006591796875, 1382.5745849609375), (62.482856750488281, 1468.7999267578125), (62.570583343505859, 1636.153564453125), (64.31658935546875, 1479.4613037109375), (64.928245544433594, 2960.39404296875), (65.03955078125, 111140.9765625), (66.042686462402344, 2238.8359375), (79.055145263671875, 2853.970458984375), (81.070686340332031, 3333.678955078125), (91.054740905761719, 2338.88525390625), (93.034286499023438, 27737.865234375), (93.070487976074219, 8729.6884765625), (98.036880493164062, 15360.5126953125), (105.07012939453125, 2387.24755859375), (107.08598327636719, 4156.68212890625), (111.04453277587891, 20387.171875), (121.02895355224609, 179755.015625), (121.03974914550781, 21323.970703125), (122.03261566162109, 2643.6962890625), (123.96465301513672, 2106.7744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HITOXZPZGPXYHY-UJURSFKZSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00637138612599,"HITOXZPZGPXYHY-UJURSFKZSA-N",41793,"CHEBI:30999","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30999",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1","HITOXZPZGPXYHY-UJURSFKZSA-N",{"$nulls":6},126.031694052,"Levoglucosenone","InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2","HITOXZPZGPXYHY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1","HITOXZPZGPXYHY-UJURSFKZSA-N",0,1,0,699486,"http://pubchem.ncbi.nlm.nih.gov/compound/699486","chebi","Levoglucosenone///37112-31-5///(1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one///UNII-B7N23SN1LB///B7N23SN1LB///CCRIS 4274///BRN 4859778///1,6-anhydro-3,4-dideoxy-beta-D-glycero-hex-3-enopyranos-2-ulose///(1S)-6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one///6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one, (1S)-///AC1Q2AOZ///SCHEMBL7155405///CHEBI:30999///ZINC78169///HITOXZPZGPXYHY-UJURSFKZSA-N///KST-1A4335///1820AE///AR-1A1668///ZINC00078169///AKOS006345460///OR22203///PS-4213///HE011812///HE339051///LS-62202///ZB002780///FT-0627810///L0150///1,6-Anhydro-3,4-dideoxyhex-3-enopyran-2-ulose///W-202534///(1S,?5R)?-6,8-Dioxabicyclo[3.2.1]oct-2-en-4-one",null,41793,"CHEBI:30999","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30999",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1","HITOXZPZGPXYHY-UJURSFKZSA-N",{"$nulls":6},126.031694052,"Levoglucosenone","InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2","HITOXZPZGPXYHY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1","HITOXZPZGPXYHY-UJURSFKZSA-N",0,1,0,699486,"http://pubchem.ncbi.nlm.nih.gov/compound/699486","chebi","Levoglucosenone///37112-31-5///(1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one///UNII-B7N23SN1LB///B7N23SN1LB///CCRIS 4274///BRN 4859778///1,6-anhydro-3,4-dideoxy-beta-D-glycero-hex-3-enopyranos-2-ulose///(1S)-6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one///6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one, (1S)-///AC1Q2AOZ///SCHEMBL7155405///CHEBI:30999///ZINC78169///HITOXZPZGPXYHY-UJURSFKZSA-N///KST-1A4335///1820AE///AR-1A1668///ZINC00078169///AKOS006345460///OR22203///PS-4213///HE011812///HE339051///LS-62202///ZB002780///FT-0627810///L0150///1,6-Anhydro-3,4-dideoxyhex-3-enopyran-2-ulose///W-202534///(1S,?5R)?-6,8-Dioxabicyclo[3.2.1]oct-2-en-4-one",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.451126,3916116.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003231048583984, 1878.5806884765625), (55.018726348876953, 6946.99658203125), (60.59149169921875, 1524.10400390625), (60.88006591796875, 1382.5745849609375), (62.482856750488281, 1468.7999267578125), (62.570583343505859, 1636.153564453125), (64.31658935546875, 1479.4613037109375), (64.928245544433594, 2960.39404296875), (65.03955078125, 111140.9765625), (66.042686462402344, 2238.8359375), (79.055145263671875, 2853.970458984375), (81.070686340332031, 3333.678955078125), (91.054740905761719, 2338.88525390625), (93.034286499023438, 27737.865234375), (93.070487976074219, 8729.6884765625), (98.036880493164062, 15360.5126953125), (105.07012939453125, 2387.24755859375), (107.08598327636719, 4156.68212890625), (111.04453277587891, 20387.171875), (121.02895355224609, 179755.015625), (121.03974914550781, 21323.970703125), (122.03261566162109, 2643.6962890625), (123.96465301513672, 2106.7744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RSZZMVPSHLKFQY-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0129848291369,"RSZZMVPSHLKFQY-UHFFFAOYSA-N",172257,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",0,0,0,{"$nulls":5},172257,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",0,0,0,{"$nulls":5},349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.451126,3916116.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003231048583984, 1878.5806884765625), (55.018726348876953, 6946.99658203125), (60.59149169921875, 1524.10400390625), (60.88006591796875, 1382.5745849609375), (62.482856750488281, 1468.7999267578125), (62.570583343505859, 1636.153564453125), (64.31658935546875, 1479.4613037109375), (64.928245544433594, 2960.39404296875), (65.03955078125, 111140.9765625), (66.042686462402344, 2238.8359375), (79.055145263671875, 2853.970458984375), (81.070686340332031, 3333.678955078125), (91.054740905761719, 2338.88525390625), (93.034286499023438, 27737.865234375), (93.070487976074219, 8729.6884765625), (98.036880493164062, 15360.5126953125), (105.07012939453125, 2387.24755859375), (107.08598327636719, 4156.68212890625), (111.04453277587891, 20387.171875), (121.02895355224609, 179755.015625), (121.03974914550781, 21323.970703125), (122.03261566162109, 2643.6962890625), (123.96465301513672, 2106.7744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HPIGCVXMBGOWTF-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0133355322724,"HPIGCVXMBGOWTF-UHFFFAOYSA-N",43513,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"ISOMALTOL","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",0,1,0,18898,"http://pubchem.ncbi.nlm.nih.gov/compound/18898","wikidata","ISOMALTOL///3420-59-5///1-(3-Hydroxy-2-furyl)ethanone///1-(3-hydroxyfuran-2-yl)ethanone///Ethanone, 1-(3-hydroxy-2-furanyl)-///UNII-76NST80C38///iso-maltol///AC1L2D1F///SCHEMBL27812///AC1Q5G47///CTK1C3985///CTK9A5716///3-hydroxyfuran-2-yl methyl ketone///76NST80C38///Ketone, 3-hydroxy-2-furyl methyl///1-(3-Hydroxy-2-furyl)ethanone #///1-(3-hydroxyfuran-2-yl)ethan-1-one///AKOS025296178///ZINC100217569///ZINC100878831///AK321676///HE029041///HE336639///3(2H)-Furanone, 2-(1-hydroxyethylidene)-///3B1-004539///88511-92-6",null,43513,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"ISOMALTOL","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",0,1,0,18898,"http://pubchem.ncbi.nlm.nih.gov/compound/18898","wikidata","ISOMALTOL///3420-59-5///1-(3-Hydroxy-2-furyl)ethanone///1-(3-hydroxyfuran-2-yl)ethanone///Ethanone, 1-(3-hydroxy-2-furanyl)-///UNII-76NST80C38///iso-maltol///AC1L2D1F///SCHEMBL27812///AC1Q5G47///CTK1C3985///CTK9A5716///3-hydroxyfuran-2-yl methyl ketone///76NST80C38///Ketone, 3-hydroxy-2-furyl methyl///1-(3-Hydroxy-2-furyl)ethanone #///1-(3-hydroxyfuran-2-yl)ethan-1-one///AKOS025296178///ZINC100217569///ZINC100878831///AK321676///HE029041///HE336639///3(2H)-Furanone, 2-(1-hydroxyethylidene)-///3B1-004539///88511-92-6",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.451126,3916116.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003231048583984, 1878.5806884765625), (55.018726348876953, 6946.99658203125), (60.59149169921875, 1524.10400390625), (60.88006591796875, 1382.5745849609375), (62.482856750488281, 1468.7999267578125), (62.570583343505859, 1636.153564453125), (64.31658935546875, 1479.4613037109375), (64.928245544433594, 2960.39404296875), (65.03955078125, 111140.9765625), (66.042686462402344, 2238.8359375), (79.055145263671875, 2853.970458984375), (81.070686340332031, 3333.678955078125), (91.054740905761719, 2338.88525390625), (93.034286499023438, 27737.865234375), (93.070487976074219, 8729.6884765625), (98.036880493164062, 15360.5126953125), (105.07012939453125, 2387.24755859375), (107.08598327636719, 4156.68212890625), (111.04453277587891, 20387.171875), (121.02895355224609, 179755.015625), (121.03974914550781, 21323.970703125), (122.03261566162109, 2643.6962890625), (123.96465301513672, 2106.7744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SHVCSCWHWMSGTE-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.52280701315E-5,"d":"1.52E-05"},"SHVCSCWHWMSGTE-UHFFFAOYSA-N",113326,"CHEBI:74733","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74733","A pyrimidone that is uracil with a methyl group at position 6.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"6-METHYLURACIL","InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N",0,1,0,12283,"http://pubchem.ncbi.nlm.nih.gov/compound/12283","chebi","6-METHYLURACIL///626-48-2///2,4-Dihydroxy-6-methylpyrimidine///6-methylpyrimidine-2,4(1H,3H)-dione///Pseudothymine///6-methylpyrimidine-2,4-diol///4-Methyluracil///2,4(1H,3H)-Pyrimidinedione, 6-methyl-///Uracil, 6-methyl-///6-Methyl-1H-pyrimidine-2,4-dione///6-Methyl-2,4(1H,3H)-pyrimidinedione///Pseudothymine (VAN)///2,4-Pyrimidinediol, 6-methyl-///NSC 9456///AWD 23-15///UNII-5O052W0G6I///2(1H)-Pyrimidinone, 4-hydroxy-6-methyl-///C5H6N2O2///CHEBI:74733///HSDB 5508///SHVCSCWHWMSGTE-UHFFFAOYSA-N///EINECS 210-949-4///MFCD00006028///AI3-25472///AB-323/25048156///15985-99-6///6-methyl-1,3-dihydropyrimidine-2,4-dione///Metacyl///Methacyl///6-methyl uracil///4-(6)-Methyluracil///PubChem20755///ACMC-20a0ss///ACMC-209n6o///WLN: T6MVMVJ F1///DSSTox_CID_30880///DSSTox_GSID_52308///SCHEMBL60308///24PYRIMIDINEDIONE6methyl///KSC354E4H///ARONIS23909///D115207_ALDRICH///6-methylpyrimidine-2,4-dione///AC1L1Z96///CHEMBL1650614///CTK2F4243///NSC9456///5O052W0G6I///HMS1762E01///ZINC162484",null,113326,"CHEBI:74733","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74733","A pyrimidone that is uracil with a methyl group at position 6.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"6-METHYLURACIL","InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N",0,1,0,12283,"http://pubchem.ncbi.nlm.nih.gov/compound/12283","chebi","6-METHYLURACIL///626-48-2///2,4-Dihydroxy-6-methylpyrimidine///6-methylpyrimidine-2,4(1H,3H)-dione///Pseudothymine///6-methylpyrimidine-2,4-diol///4-Methyluracil///2,4(1H,3H)-Pyrimidinedione, 6-methyl-///Uracil, 6-methyl-///6-Methyl-1H-pyrimidine-2,4-dione///6-Methyl-2,4(1H,3H)-pyrimidinedione///Pseudothymine (VAN)///2,4-Pyrimidinediol, 6-methyl-///NSC 9456///AWD 23-15///UNII-5O052W0G6I///2(1H)-Pyrimidinone, 4-hydroxy-6-methyl-///C5H6N2O2///CHEBI:74733///HSDB 5508///SHVCSCWHWMSGTE-UHFFFAOYSA-N///EINECS 210-949-4///MFCD00006028///AI3-25472///AB-323/25048156///15985-99-6///6-methyl-1,3-dihydropyrimidine-2,4-dione///Metacyl///Methacyl///6-methyl uracil///4-(6)-Methyluracil///PubChem20755///ACMC-20a0ss///ACMC-209n6o///WLN: T6MVMVJ F1///DSSTox_CID_30880///DSSTox_GSID_52308///SCHEMBL60308///24PYRIMIDINEDIONE6methyl///KSC354E4H///ARONIS23909///D115207_ALDRICH///6-methylpyrimidine-2,4-dione///AC1L1Z96///CHEMBL1650614///CTK2F4243///NSC9456///5O052W0G6I///HMS1762E01///ZINC162484",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.451126,3916116.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003231048583984, 1878.5806884765625), (55.018726348876953, 6946.99658203125), (60.59149169921875, 1524.10400390625), (60.88006591796875, 1382.5745849609375), (62.482856750488281, 1468.7999267578125), (62.570583343505859, 1636.153564453125), (64.31658935546875, 1479.4613037109375), (64.928245544433594, 2960.39404296875), (65.03955078125, 111140.9765625), (66.042686462402344, 2238.8359375), (79.055145263671875, 2853.970458984375), (81.070686340332031, 3333.678955078125), (91.054740905761719, 2338.88525390625), (93.034286499023438, 27737.865234375), (93.070487976074219, 8729.6884765625), (98.036880493164062, 15360.5126953125), (105.07012939453125, 2387.24755859375), (107.08598327636719, 4156.68212890625), (111.04453277587891, 20387.171875), (121.02895355224609, 179755.015625), (121.03974914550781, 21323.970703125), (122.03261566162109, 2643.6962890625), (123.96465301513672, 2106.7744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WLDPWZQYAVZTTP-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.43250330846e-08,"d":"8.43E-08"},"WLDPWZQYAVZTTP-UHFFFAOYSA-N",134877,"CHEBI:74743","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74743","An imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 1 and 2 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-Methyl-1H-imidazole-2-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N",0,1,0,557678,"http://pubchem.ncbi.nlm.nih.gov/compound/557678","chebi","1-Methyl-1H-imidazole-2-carboxylic acid///20485-43-2///1-methylimidazole-2-carboxylic acid///WLDPWZQYAVZTTP-UHFFFAOYSA-N///1-METHYL-1H-2-IMIDAZOLECARBOXYLIC ACID///PubChem8048///AC1LBGQT///ACMC-209fas///AC1Q3YYC///AC1Q5UGD///MEIMD(2)-OH///KSC205S8R///SCHEMBL114011///Jsp004187///SCHEMBL17510050///CHEBI:74743///CTK1A5988///ACN-P000772///ACT07511///ANW-24098///AR-1C4345///MFCD01863421///N-methyl-imidazole-2-carboxylic acid///SBB085637///ZINC19735770///AKOS000122544///AC-3085///CC20801///CM-1469///CS20745///MCULE-4526628775///PB21787///PS-3341///QC-1215///RP00802///Imidazole-2-carboxylic acid, 1-methyl-///AJ-35438///AK-28560///AM803482///BR-28560///HE178178///KB-12760///SC-02310///SY003797///1H-Imidazole-2-carboxylicacid, 1-methyl-///1-Methyl-1H-imidazole-2-carboxylic acid #///1-METHYL-2-IMIDAZOLECARBOXYLIC ACID///AB0023284///AB1001743///Lithium 1-Methyl-1H-imidazole-2-carboxylat",null,134877,"CHEBI:74743","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74743","An imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 1 and 2 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-Methyl-1H-imidazole-2-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N",0,1,0,557678,"http://pubchem.ncbi.nlm.nih.gov/compound/557678","chebi","1-Methyl-1H-imidazole-2-carboxylic acid///20485-43-2///1-methylimidazole-2-carboxylic acid///WLDPWZQYAVZTTP-UHFFFAOYSA-N///1-METHYL-1H-2-IMIDAZOLECARBOXYLIC ACID///PubChem8048///AC1LBGQT///ACMC-209fas///AC1Q3YYC///AC1Q5UGD///MEIMD(2)-OH///KSC205S8R///SCHEMBL114011///Jsp004187///SCHEMBL17510050///CHEBI:74743///CTK1A5988///ACN-P000772///ACT07511///ANW-24098///AR-1C4345///MFCD01863421///N-methyl-imidazole-2-carboxylic acid///SBB085637///ZINC19735770///AKOS000122544///AC-3085///CC20801///CM-1469///CS20745///MCULE-4526628775///PB21787///PS-3341///QC-1215///RP00802///Imidazole-2-carboxylic acid, 1-methyl-///AJ-35438///AK-28560///AM803482///BR-28560///HE178178///KB-12760///SC-02310///SY003797///1H-Imidazole-2-carboxylicacid, 1-methyl-///1-Methyl-1H-imidazole-2-carboxylic acid #///1-METHYL-2-IMIDAZOLECARBOXYLIC ACID///AB0023284///AB1001743///Lithium 1-Methyl-1H-imidazole-2-carboxylat",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.451126,3916116.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003231048583984, 1878.5806884765625), (55.018726348876953, 6946.99658203125), (60.59149169921875, 1524.10400390625), (60.88006591796875, 1382.5745849609375), (62.482856750488281, 1468.7999267578125), (62.570583343505859, 1636.153564453125), (64.31658935546875, 1479.4613037109375), (64.928245544433594, 2960.39404296875), (65.03955078125, 111140.9765625), (66.042686462402344, 2238.8359375), (79.055145263671875, 2853.970458984375), (81.070686340332031, 3333.678955078125), (91.054740905761719, 2338.88525390625), (93.034286499023438, 27737.865234375), (93.070487976074219, 8729.6884765625), (98.036880493164062, 15360.5126953125), (105.07012939453125, 2387.24755859375), (107.08598327636719, 4156.68212890625), (111.04453277587891, 20387.171875), (121.02895355224609, 179755.015625), (121.03974914550781, 21323.970703125), (122.03261566162109, 2643.6962890625), (123.96465301513672, 2106.7744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JYKNMRPMJXDBJS-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.45716026515e-07,"d":"4.46E-07"},"JYKNMRPMJXDBJS-UHFFFAOYSA-N",58923,"CHEBI:74745","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74745","An  imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 2 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methyl-1H-imidazole-2-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N",0,1,0,557497,"http://pubchem.ncbi.nlm.nih.gov/compound/557497","chebi","4-Methyl-1H-imidazole-2-carboxylic acid///70631-93-5///5-methyl-1H-imidazole-2-carboxylic acid///AC1LBGEB///AC1Q2OJL///AC1Q5UFO///Ambcb4401881///SCHEMBL148063///CHEBI:74745///CTK5D2680///JYKNMRPMJXDBJS-UHFFFAOYSA-N///ACN-P001152///ANW-60163///AR-1G3282///ZINC19093618///AKOS005174592///AKOS006230707///AKOS025394819///AB53262///RP00809///Imidazole-2-carboxylic acid, 4-methyl-///AJ-72174///AK-29453///AN-37730///HE029058///HE142438///KB-39765///4-Methyl-1H-imidazole-2-carboxylic acid #///AB0042026///AB1008871///DB-074328///TR-039386///FT-0083364///FT-0649955///ST24044861///Y9876///4-METHYL-1H-IMIDAZOLE-2-CARBOXYLICACID///Y-5586///4-METHYL-3H-IMIDAZOLE-2-CARBOXYLIC ACID///I14-13202",null,58923,"CHEBI:74745","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74745","An  imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 2 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methyl-1H-imidazole-2-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N",0,1,0,557497,"http://pubchem.ncbi.nlm.nih.gov/compound/557497","chebi","4-Methyl-1H-imidazole-2-carboxylic acid///70631-93-5///5-methyl-1H-imidazole-2-carboxylic acid///AC1LBGEB///AC1Q2OJL///AC1Q5UFO///Ambcb4401881///SCHEMBL148063///CHEBI:74745///CTK5D2680///JYKNMRPMJXDBJS-UHFFFAOYSA-N///ACN-P001152///ANW-60163///AR-1G3282///ZINC19093618///AKOS005174592///AKOS006230707///AKOS025394819///AB53262///RP00809///Imidazole-2-carboxylic acid, 4-methyl-///AJ-72174///AK-29453///AN-37730///HE029058///HE142438///KB-39765///4-Methyl-1H-imidazole-2-carboxylic acid #///AB0042026///AB1008871///DB-074328///TR-039386///FT-0083364///FT-0649955///ST24044861///Y9876///4-METHYL-1H-IMIDAZOLE-2-CARBOXYLICACID///Y-5586///4-METHYL-3H-IMIDAZOLE-2-CARBOXYLIC ACID///I14-13202",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.451126,3916116.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003231048583984, 1878.5806884765625), (55.018726348876953, 6946.99658203125), (60.59149169921875, 1524.10400390625), (60.88006591796875, 1382.5745849609375), (62.482856750488281, 1468.7999267578125), (62.570583343505859, 1636.153564453125), (64.31658935546875, 1479.4613037109375), (64.928245544433594, 2960.39404296875), (65.03955078125, 111140.9765625), (66.042686462402344, 2238.8359375), (79.055145263671875, 2853.970458984375), (81.070686340332031, 3333.678955078125), (91.054740905761719, 2338.88525390625), (93.034286499023438, 27737.865234375), (93.070487976074219, 8729.6884765625), (98.036880493164062, 15360.5126953125), (105.07012939453125, 2387.24755859375), (107.08598327636719, 4156.68212890625), (111.04453277587891, 20387.171875), (121.02895355224609, 179755.015625), (121.03974914550781, 21323.970703125), (122.03261566162109, 2643.6962890625), (123.96465301513672, 2106.7744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PRJKNHOMHKJCEJ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.85688380867e-05,"d":"2.86E-05"},"PRJKNHOMHKJCEJ-UHFFFAOYSA-N",96144,"CHEBI:70804///CHEBI:16974///CHEBI:57969","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70804///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16974///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57969","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-4-yl group.///An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-5-yl group.///Conjugate base of imidazol-4-ylacetic acid; major species at pH 7.3.","C5H6N2O2","HMDB02024","http://www.hmdb.ca/metabolites/HMDB02024",null,"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","PRJKNHOMHKJCEJ-UHFFFAOYSA-N",null,"C02835","http://www.genome.jp/dbget-bin/www_bget?C02835",null,null,"4-IMIDAZOLEACETATE",126.042927432,"Imidazole-4-acetic acid","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","PRJKNHOMHKJCEJ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","PRJKNHOMHKJCEJ-UHFFFAOYSA-N",0,1,0,96215,"http://pubchem.ncbi.nlm.nih.gov/compound/96215","msmls///chebi///metacyc///hmdb","Imidazole-4-acetic acid///645-65-8///imidazoleacetic acid///2-(1H-imidazol-5-yl)acetic acid///4(5)-Imidazoleacetate///Imidazolyl-4-acetic acid///IMAC///1H-Imidazole-4-acetic acid///4-Imidazoleacetic acid///4-Imidazoleacetate///(1H-Imidazol-4-yl)-acetic acid///Imidazole-4-acetate///1H-Imidazol-4-ylacetic acid///Lopac-I-0375///Imidazole acetate///Imidazole acetic acid///CHEBI:16974///imidazol-4-ylacetic acid///CHEMBL784///PRJKNHOMHKJCEJ-UHFFFAOYSA-N///2-(1H-imidazol-4-yl)acetic acid///2-(3H-imidazol-4-yl)acetic acid///ST057591///2-imidazol-4-ylacetic acid///IZC///30581-89-6 (Parent)///zlchem 872///imidazole-4acetic acid///Imidazole-4-aceticacid///Spectrum_001878///SpecPlus_000672///Imidazole-5-acetic acid///SCHEMBL49///AC1L3VZN///AC1Q1GTT///1H-Imidazole-5-aceticacid///Biomol-NT_000244///UNII-IGZ30Z24EJ///Imidazoleacetic acid (VAN)///IGZ30Z24EJ///Lopac0_000609///1H-imidazol-5-ylacetic acid///KBioSS_002404///DivK1c_006768///BPBio1_000793///1H-Imidazol-4-ylacetic acid #///BDBM85712///CHEBI:70804///CTK2F3566///CTK7J2192",null,96144,"CHEBI:70804///CHEBI:16974///CHEBI:57969","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70804///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16974///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57969","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-4-yl group.///An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-5-yl group.///Conjugate base of imidazol-4-ylacetic acid; major species at pH 7.3.","C5H6N2O2","HMDB02024","http://www.hmdb.ca/metabolites/HMDB02024",null,"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","PRJKNHOMHKJCEJ-UHFFFAOYSA-N",null,"C02835","http://www.genome.jp/dbget-bin/www_bget?C02835",null,null,"4-IMIDAZOLEACETATE",126.042927432,"Imidazole-4-acetic acid","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","PRJKNHOMHKJCEJ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","PRJKNHOMHKJCEJ-UHFFFAOYSA-N",0,1,0,96215,"http://pubchem.ncbi.nlm.nih.gov/compound/96215","msmls///chebi///metacyc///hmdb","Imidazole-4-acetic acid///645-65-8///imidazoleacetic acid///2-(1H-imidazol-5-yl)acetic acid///4(5)-Imidazoleacetate///Imidazolyl-4-acetic acid///IMAC///1H-Imidazole-4-acetic acid///4-Imidazoleacetic acid///4-Imidazoleacetate///(1H-Imidazol-4-yl)-acetic acid///Imidazole-4-acetate///1H-Imidazol-4-ylacetic acid///Lopac-I-0375///Imidazole acetate///Imidazole acetic acid///CHEBI:16974///imidazol-4-ylacetic acid///CHEMBL784///PRJKNHOMHKJCEJ-UHFFFAOYSA-N///2-(1H-imidazol-4-yl)acetic acid///2-(3H-imidazol-4-yl)acetic acid///ST057591///2-imidazol-4-ylacetic acid///IZC///30581-89-6 (Parent)///zlchem 872///imidazole-4acetic acid///Imidazole-4-aceticacid///Spectrum_001878///SpecPlus_000672///Imidazole-5-acetic acid///SCHEMBL49///AC1L3VZN///AC1Q1GTT///1H-Imidazole-5-aceticacid///Biomol-NT_000244///UNII-IGZ30Z24EJ///Imidazoleacetic acid (VAN)///IGZ30Z24EJ///Lopac0_000609///1H-imidazol-5-ylacetic acid///KBioSS_002404///DivK1c_006768///BPBio1_000793///1H-Imidazol-4-ylacetic acid #///BDBM85712///CHEBI:70804///CTK2F3566///CTK7J2192",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.451126,3916116.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003231048583984, 1878.5806884765625), (55.018726348876953, 6946.99658203125), (60.59149169921875, 1524.10400390625), (60.88006591796875, 1382.5745849609375), (62.482856750488281, 1468.7999267578125), (62.570583343505859, 1636.153564453125), (64.31658935546875, 1479.4613037109375), (64.928245544433594, 2960.39404296875), (65.03955078125, 111140.9765625), (66.042686462402344, 2238.8359375), (79.055145263671875, 2853.970458984375), (81.070686340332031, 3333.678955078125), (91.054740905761719, 2338.88525390625), (93.034286499023438, 27737.865234375), (93.070487976074219, 8729.6884765625), (98.036880493164062, 15360.5126953125), (105.07012939453125, 2387.24755859375), (107.08598327636719, 4156.68212890625), (111.04453277587891, 20387.171875), (121.02895355224609, 179755.015625), (121.03974914550781, 21323.970703125), (122.03261566162109, 2643.6962890625), (123.96465301513672, 2106.7744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JREJQAWGQCMSIY-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.81312115814e-05,"d":"2.81E-05"},"JREJQAWGQCMSIY-UHFFFAOYSA-N",56959,"CHEBI:74737","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74737","A member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group substituents at position 5.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-methyl-1H-pyrazole-5-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N",0,1,0,643158,"http://pubchem.ncbi.nlm.nih.gov/compound/643158","chebi","1-methyl-1H-pyrazole-5-carboxylic acid///16034-46-1///1-methylpyrazole-5-carboxylic acid///2-Methyl-2H-pyrazole-3-carboxylic acid///2-methylpyrazole-3-carboxylic acid///1H-pyrazole-5-carboxylic acid, 1-methyl-///CHEBI:74737///5-Carboxy-1-methyl-1H-pyrazole///JREJQAWGQCMSIY-UHFFFAOYSA-N///1-Methyl-1H-pyrazole-5-carboxylicacid///2H-Pyrazole-3-carboxylic acid, 2-methyl-///ZERO/005135///ACMC-209dkx///AC1LD6M5///AC1Q40EK///KSC173G6T///SCHEMBL262323///CHEMBL2287221///CTK0H3369///BB_SC-6188///ALBB-000283///ZINC1049740///ANW-21871///BBL001461///MFCD00464253///SBB000007///STK301313///AKOS000301200///1-methyl-1H-pyrazol-5-carboxylic acid///2-Methyl-2H-pyrazole-3-carboxylicacid///AC-7334///AN-3094///CM-1832///CS17278///LS20083///MCULE-2921786113///PB26026///PS-5369///QC-4532///RP00801///TRA0033802///VP20003///1H-Pyrazole-5-carboxylicacid, 1-methyl-///AJ-24813///AK-33521///BAS 00380246///BC649926///HE029053///HE178301///KB-12797///KB-94556///SC-25328///ST005602///SY005770///1-METHYL-5-PYRAZOLECARBOXYLIC ACID///AB0022585///AB1000572///DB-025018///ST2415401///TC-060575///WT-130153///4CH-012464///AM20080432///FT-0601808///M2494///METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID///W3480///EN300-31077///C-8138///M80042///I04-0391///InChI=1/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9",null,56959,"CHEBI:74737","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74737","A member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group substituents at position 5.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-methyl-1H-pyrazole-5-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N",0,1,0,643158,"http://pubchem.ncbi.nlm.nih.gov/compound/643158","chebi","1-methyl-1H-pyrazole-5-carboxylic acid///16034-46-1///1-methylpyrazole-5-carboxylic acid///2-Methyl-2H-pyrazole-3-carboxylic acid///2-methylpyrazole-3-carboxylic acid///1H-pyrazole-5-carboxylic acid, 1-methyl-///CHEBI:74737///5-Carboxy-1-methyl-1H-pyrazole///JREJQAWGQCMSIY-UHFFFAOYSA-N///1-Methyl-1H-pyrazole-5-carboxylicacid///2H-Pyrazole-3-carboxylic acid, 2-methyl-///ZERO/005135///ACMC-209dkx///AC1LD6M5///AC1Q40EK///KSC173G6T///SCHEMBL262323///CHEMBL2287221///CTK0H3369///BB_SC-6188///ALBB-000283///ZINC1049740///ANW-21871///BBL001461///MFCD00464253///SBB000007///STK301313///AKOS000301200///1-methyl-1H-pyrazol-5-carboxylic acid///2-Methyl-2H-pyrazole-3-carboxylicacid///AC-7334///AN-3094///CM-1832///CS17278///LS20083///MCULE-2921786113///PB26026///PS-5369///QC-4532///RP00801///TRA0033802///VP20003///1H-Pyrazole-5-carboxylicacid, 1-methyl-///AJ-24813///AK-33521///BAS 00380246///BC649926///HE029053///HE178301///KB-12797///KB-94556///SC-25328///ST005602///SY005770///1-METHYL-5-PYRAZOLECARBOXYLIC ACID///AB0022585///AB1000572///DB-025018///ST2415401///TC-060575///WT-130153///4CH-012464///AM20080432///FT-0601808///M2494///METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID///W3480///EN300-31077///C-8138///M80042///I04-0391///InChI=1/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.451126,3916116.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003231048583984, 1878.5806884765625), (55.018726348876953, 6946.99658203125), (60.59149169921875, 1524.10400390625), (60.88006591796875, 1382.5745849609375), (62.482856750488281, 1468.7999267578125), (62.570583343505859, 1636.153564453125), (64.31658935546875, 1479.4613037109375), (64.928245544433594, 2960.39404296875), (65.03955078125, 111140.9765625), (66.042686462402344, 2238.8359375), (79.055145263671875, 2853.970458984375), (81.070686340332031, 3333.678955078125), (91.054740905761719, 2338.88525390625), (93.034286499023438, 27737.865234375), (93.070487976074219, 8729.6884765625), (98.036880493164062, 15360.5126953125), (105.07012939453125, 2387.24755859375), (107.08598327636719, 4156.68212890625), (111.04453277587891, 20387.171875), (121.02895355224609, 179755.015625), (121.03974914550781, 21323.970703125), (122.03261566162109, 2643.6962890625), (123.96465301513672, 2106.7744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RWQNBRDOKXIBIV-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.5268224958e-05,"d":"1.53E-05"},"RWQNBRDOKXIBIV-UHFFFAOYSA-N",110500,"CHEBI:17821","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17821","A pyrimidine nucleobase that is uracil in which the hydrogen at position 5 is replaced by a methyl group.","C5H6N2O2","HMDB00262","http://www.hmdb.ca/metabolites/HMDB00262",null,"InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N",null,"C00178","http://www.genome.jp/dbget-bin/www_bget?C00178",null,null,"THYMINE",126.042927432,"thymine","InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N",0,1,0,1135,"http://pubchem.ncbi.nlm.nih.gov/compound/1135","chebi///msmls///wikidata///metacyc///hmdb","thymine///5-methyluracil///65-71-4///Thymin///2,4-Dihydroxy-5-methylpyrimidine///2,4(1H,3H)-Pyrimidinedione, 5-methyl-///5-methylpyrimidine-2,4(1H,3H)-dione///5-methyl-2,4(1H,3H)-pyrimidinedione///Thymin (purine base)///5-Methyl Uracil///5-Methylpyrimidine-2,4-dione///5-Methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione///5-methyl-1H-pyrimidine-2,4-dione///CCRIS 5584///CHEBI:17821///5-Methyl-2,4-dihydroxypyrimidine///NSC14705///CHEMBL993///4-Hydroxy-5-methylpyrimidin-2(1H)-one///AI3-25479///RWQNBRDOKXIBIV-UHFFFAOYSA-N///EINECS 200-616-1///NSC 14705///3059-73-2///5-methyl-1,3-dihydropyrimidine-2,4-dione///Thymine-t///5-methyl-uracil///Thymine (VAN)///(3H)Methylthymidine///Methyl-3H thymidine///Thymine (8CI)///PubChem9313///Thymine-2-14C///AC1L1ASZ///5-methy uracil(Thymine)///UNII-QR26YLT7LT///ACMC-1BI1O///QR26YLT7LT///Epitope ID:167476///Thymine (VAN) (8CI)///AC1Q2QH4///SCHEMBL5235///DSSTox_CID_30914///DSSTox_GSID_52342///5-methylpyrimidine-2,4-diol///KSC492E2J///T0376_SIGMA///T0895_SIGMA///T1033_SIGMA///T9019_SIGMA",null,110500,"CHEBI:17821","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17821","A pyrimidine nucleobase that is uracil in which the hydrogen at position 5 is replaced by a methyl group.","C5H6N2O2","HMDB00262","http://www.hmdb.ca/metabolites/HMDB00262",null,"InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N",null,"C00178","http://www.genome.jp/dbget-bin/www_bget?C00178",null,null,"THYMINE",126.042927432,"thymine","InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N",0,1,0,1135,"http://pubchem.ncbi.nlm.nih.gov/compound/1135","chebi///msmls///wikidata///metacyc///hmdb","thymine///5-methyluracil///65-71-4///Thymin///2,4-Dihydroxy-5-methylpyrimidine///2,4(1H,3H)-Pyrimidinedione, 5-methyl-///5-methylpyrimidine-2,4(1H,3H)-dione///5-methyl-2,4(1H,3H)-pyrimidinedione///Thymin (purine base)///5-Methyl Uracil///5-Methylpyrimidine-2,4-dione///5-Methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione///5-methyl-1H-pyrimidine-2,4-dione///CCRIS 5584///CHEBI:17821///5-Methyl-2,4-dihydroxypyrimidine///NSC14705///CHEMBL993///4-Hydroxy-5-methylpyrimidin-2(1H)-one///AI3-25479///RWQNBRDOKXIBIV-UHFFFAOYSA-N///EINECS 200-616-1///NSC 14705///3059-73-2///5-methyl-1,3-dihydropyrimidine-2,4-dione///Thymine-t///5-methyl-uracil///Thymine (VAN)///(3H)Methylthymidine///Methyl-3H thymidine///Thymine (8CI)///PubChem9313///Thymine-2-14C///AC1L1ASZ///5-methy uracil(Thymine)///UNII-QR26YLT7LT///ACMC-1BI1O///QR26YLT7LT///Epitope ID:167476///Thymine (VAN) (8CI)///AC1Q2QH4///SCHEMBL5235///DSSTox_CID_30914///DSSTox_GSID_52342///5-methylpyrimidine-2,4-diol///KSC492E2J///T0376_SIGMA///T0895_SIGMA///T1033_SIGMA///T9019_SIGMA",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.451126,3916116.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003231048583984, 1878.5806884765625), (55.018726348876953, 6946.99658203125), (60.59149169921875, 1524.10400390625), (60.88006591796875, 1382.5745849609375), (62.482856750488281, 1468.7999267578125), (62.570583343505859, 1636.153564453125), (64.31658935546875, 1479.4613037109375), (64.928245544433594, 2960.39404296875), (65.03955078125, 111140.9765625), (66.042686462402344, 2238.8359375), (79.055145263671875, 2853.970458984375), (81.070686340332031, 3333.678955078125), (91.054740905761719, 2338.88525390625), (93.034286499023438, 27737.865234375), (93.070487976074219, 8729.6884765625), (98.036880493164062, 15360.5126953125), (105.07012939453125, 2387.24755859375), (107.08598327636719, 4156.68212890625), (111.04453277587891, 20387.171875), (121.02895355224609, 179755.015625), (121.03974914550781, 21323.970703125), (122.03261566162109, 2643.6962890625), (123.96465301513672, 2106.7744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ULHLTDXPKWELHQ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.25673620806E-6,"d":"2.26E-06"},"ULHLTDXPKWELHQ-UHFFFAOYSA-N",122112,"CHEBI:74747","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74747","An imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 4 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)","ULHLTDXPKWELHQ-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methyl-1H-imidazole-5-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)","ULHLTDXPKWELHQ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)","ULHLTDXPKWELHQ-UHFFFAOYSA-N",0,1,0,73825,"http://pubchem.ncbi.nlm.nih.gov/compound/73825","chebi","4-Methyl-1H-imidazole-5-carboxylic acid///1457-59-6///5-methyl-1H-imidazole-4-carboxylic acid///5-Methyl-3H-imidazole-4-carboxylic acid///5-Methyl-4-imidazolecarboxylic Acid///Imidazole-5-carboxylic acid, 4-methyl-///1H-Imidazole-5-carboxylicacid, 4-methyl-///5-Methyl-1H-4-carboxylic acid///AC1Q5UGM///AC1L2KL7///Ambcb4402344///SCHEMBL266474///CHEBI:74747///CTK0H7878///ULHLTDXPKWELHQ-UHFFFAOYSA-N///ZINC2004010///EINECS 215-944-0///AR-1J2288///SBB050979///STK897772///AKOS005173403///AKOS005638916///Imidazole-5-carboxylic acid,4-methyl-///MCULE-8395032119///1H-Imidazole-5-carboxylicacid,4-methyl-///AJ-63487///AK153096///AM803223///HE029061///HE130241///KB-99211///SY022377///1H-Imidazole-5-carboxylic acid, 4-methyl-///DB-063623///KB-246546///KB-297102///TC-307924///TR-050396///4CH-025106///BB 0253702///R2712///ST24043877///M57015///Y-7301///AB01332349-02///S14-2813",null,122112,"CHEBI:74747","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74747","An imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 4 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)","ULHLTDXPKWELHQ-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methyl-1H-imidazole-5-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)","ULHLTDXPKWELHQ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)","ULHLTDXPKWELHQ-UHFFFAOYSA-N",0,1,0,73825,"http://pubchem.ncbi.nlm.nih.gov/compound/73825","chebi","4-Methyl-1H-imidazole-5-carboxylic acid///1457-59-6///5-methyl-1H-imidazole-4-carboxylic acid///5-Methyl-3H-imidazole-4-carboxylic acid///5-Methyl-4-imidazolecarboxylic Acid///Imidazole-5-carboxylic acid, 4-methyl-///1H-Imidazole-5-carboxylicacid, 4-methyl-///5-Methyl-1H-4-carboxylic acid///AC1Q5UGM///AC1L2KL7///Ambcb4402344///SCHEMBL266474///CHEBI:74747///CTK0H7878///ULHLTDXPKWELHQ-UHFFFAOYSA-N///ZINC2004010///EINECS 215-944-0///AR-1J2288///SBB050979///STK897772///AKOS005173403///AKOS005638916///Imidazole-5-carboxylic acid,4-methyl-///MCULE-8395032119///1H-Imidazole-5-carboxylicacid,4-methyl-///AJ-63487///AK153096///AM803223///HE029061///HE130241///KB-99211///SY022377///1H-Imidazole-5-carboxylic acid, 4-methyl-///DB-063623///KB-246546///KB-297102///TC-307924///TR-050396///4CH-025106///BB 0253702///R2712///ST24043877///M57015///Y-7301///AB01332349-02///S14-2813",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.451126,3916116.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003231048583984, 1878.5806884765625), (55.018726348876953, 6946.99658203125), (60.59149169921875, 1524.10400390625), (60.88006591796875, 1382.5745849609375), (62.482856750488281, 1468.7999267578125), (62.570583343505859, 1636.153564453125), (64.31658935546875, 1479.4613037109375), (64.928245544433594, 2960.39404296875), (65.03955078125, 111140.9765625), (66.042686462402344, 2238.8359375), (79.055145263671875, 2853.970458984375), (81.070686340332031, 3333.678955078125), (91.054740905761719, 2338.88525390625), (93.034286499023438, 27737.865234375), (93.070487976074219, 8729.6884765625), (98.036880493164062, 15360.5126953125), (105.07012939453125, 2387.24755859375), (107.08598327636719, 4156.68212890625), (111.04453277587891, 20387.171875), (121.02895355224609, 179755.015625), (121.03974914550781, 21323.970703125), (122.03261566162109, 2643.6962890625), (123.96465301513672, 2106.7744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UPPPWUOZCSMDTR-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.61780981296e-05,"d":"5.62E-05"},"UPPPWUOZCSMDTR-UHFFFAOYSA-N",123161,"CHEBI:74741","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74741","A member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group at position 4.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)","UPPPWUOZCSMDTR-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-methyl-1H-pyrazole-4-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)","UPPPWUOZCSMDTR-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)","UPPPWUOZCSMDTR-UHFFFAOYSA-N",0,1,0,643160,"http://pubchem.ncbi.nlm.nih.gov/compound/643160","chebi","1-methyl-1H-pyrazole-4-carboxylic acid///5952-92-1///1-Methyl-4-pyrazolecarboxylic acid///1-methylpyrazole-4-carboxylic acid///1H-pyrazole-4-carboxylic acid, 1-methyl-///CHEMBL393429///CHEBI:74741///4-Carboxy-1-methyl-1H-pyrazole///1-methylpyrazole-4-carboxylicacid///UPPPWUOZCSMDTR-UHFFFAOYSA-N///zlchem 1243///PubChem16306///PubChem20860///BAS 10145669///AC1LD6MB///AC1Q3YSK///ACMC-209me3///KSC275C4L///SCHEMBL248730///682063_ALDRICH///CTK1H5145///ZLE0018///1-methylpyrazol-4-carboxylic acid///BB_SC-6364///ACN-C001016///ACN-S004301///ALBB-000147///ZINC1088698///1-methyl-pyrazole-4-carboxylic acid///ANW-33289///BBL015776///BDBM50216522///CM-029///GEO-03720///MFCD00159641///SBB000052///STK256630///Methyl-1H-pyrazole-4-carboxylic acid///AKOS000206893///ACN-001016///CS19177///MCULE-4399518565///PB27447///PS-3985///QC-2449///RP19674///RP19677///TRA-0197841///1-methyl-1 h-pyrazole-4-carboxylic acid///AJ-25017",null,123161,"CHEBI:74741","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74741","A member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group at position 4.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)","UPPPWUOZCSMDTR-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-methyl-1H-pyrazole-4-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)","UPPPWUOZCSMDTR-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)","UPPPWUOZCSMDTR-UHFFFAOYSA-N",0,1,0,643160,"http://pubchem.ncbi.nlm.nih.gov/compound/643160","chebi","1-methyl-1H-pyrazole-4-carboxylic acid///5952-92-1///1-Methyl-4-pyrazolecarboxylic acid///1-methylpyrazole-4-carboxylic acid///1H-pyrazole-4-carboxylic acid, 1-methyl-///CHEMBL393429///CHEBI:74741///4-Carboxy-1-methyl-1H-pyrazole///1-methylpyrazole-4-carboxylicacid///UPPPWUOZCSMDTR-UHFFFAOYSA-N///zlchem 1243///PubChem16306///PubChem20860///BAS 10145669///AC1LD6MB///AC1Q3YSK///ACMC-209me3///KSC275C4L///SCHEMBL248730///682063_ALDRICH///CTK1H5145///ZLE0018///1-methylpyrazol-4-carboxylic acid///BB_SC-6364///ACN-C001016///ACN-S004301///ALBB-000147///ZINC1088698///1-methyl-pyrazole-4-carboxylic acid///ANW-33289///BBL015776///BDBM50216522///CM-029///GEO-03720///MFCD00159641///SBB000052///STK256630///Methyl-1H-pyrazole-4-carboxylic acid///AKOS000206893///ACN-001016///CS19177///MCULE-4399518565///PB27447///PS-3985///QC-2449///RP19674///RP19677///TRA-0197841///1-methyl-1 h-pyrazole-4-carboxylic acid///AJ-25017",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.451126,3916116.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003231048583984, 1878.5806884765625), (55.018726348876953, 6946.99658203125), (60.59149169921875, 1524.10400390625), (60.88006591796875, 1382.5745849609375), (62.482856750488281, 1468.7999267578125), (62.570583343505859, 1636.153564453125), (64.31658935546875, 1479.4613037109375), (64.928245544433594, 2960.39404296875), (65.03955078125, 111140.9765625), (66.042686462402344, 2238.8359375), (79.055145263671875, 2853.970458984375), (81.070686340332031, 3333.678955078125), (91.054740905761719, 2338.88525390625), (93.034286499023438, 27737.865234375), (93.070487976074219, 8729.6884765625), (98.036880493164062, 15360.5126953125), (105.07012939453125, 2387.24755859375), (107.08598327636719, 4156.68212890625), (111.04453277587891, 20387.171875), (121.02895355224609, 179755.015625), (121.03974914550781, 21323.970703125), (122.03261566162109, 2643.6962890625), (123.96465301513672, 2106.7744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QAFBDRSXXHEXGB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.03091406765e-08,"d":"8.03E-08"},"QAFBDRSXXHEXGB-UHFFFAOYSA-N",98314,"CHEBI:70801","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70801","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-1-yl group.","C5H6N2O2","HMDB29736","http://www.hmdb.ca/metabolites/HMDB29736",null,"InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)","QAFBDRSXXHEXGB-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"2-(1H-Imidazol-1-Yl)Acetic Acid","InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)","QAFBDRSXXHEXGB-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)","QAFBDRSXXHEXGB-UHFFFAOYSA-N",0,1,0,656129,"http://pubchem.ncbi.nlm.nih.gov/compound/656129","chebi///hmdb","2-(1H-Imidazol-1-Yl)Acetic Acid///Imidazol-1-yl-acetic acid///22884-10-2///1H-imidazole-1-acetic acid///1H-imidazol-1-ylacetic acid///(1-Imidazolyl)acetic Acid///1-Imidazoleacetic Acid///imidazol-1-ylacetic acid///imidazol-1-yl acetic acid///2-imidazol-1-ylacetic acid///CHEBI:70801///Imidazole-1-acetic acid///1-(Carboxymethyl)imidazole///UNII-WHC1J1G932///2-(1-Imidazolyl)acetic Acid///2-(imidazol-1-yl)acetic acid///CHEMBL297390///2-(imidazole-1-yl)-acetic acid///2-imidazolylacetic acid///AC1LCU9F///Imidazol-1-yl-aceticacid///AC1Q75UT///1h-imidazolylacetic acid hcl///ACMC-1CB43///SCHEMBL77978///2-(N-Imidazolyl)acetic Acid///KSC201S8N///MLS000074022///1H-imidazole-1-ylacetic acid///IMI045///WHC1J1G932///Jsp004612///[1H-imidazol-1-yl]acetic acid///CTK1A1986///QAFBDRSXXHEXGB-UHFFFAOYSA-///QAFBDRSXXHEXGB-UHFFFAOYSA-N///BB_SC-8405///HMS1684C18///HMS2349E08///Zoledronic acid related compound A///ACN-S002893///ALBB-000273///AN-102///ANW-24984///BBL001468///BDBM50026406///CI-122///MFCD01721800///SBB010182///STK260846",null,98314,"CHEBI:70801","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70801","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-1-yl group.","C5H6N2O2","HMDB29736","http://www.hmdb.ca/metabolites/HMDB29736",null,"InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)","QAFBDRSXXHEXGB-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"2-(1H-Imidazol-1-Yl)Acetic Acid","InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)","QAFBDRSXXHEXGB-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)","QAFBDRSXXHEXGB-UHFFFAOYSA-N",0,1,0,656129,"http://pubchem.ncbi.nlm.nih.gov/compound/656129","chebi///hmdb","2-(1H-Imidazol-1-Yl)Acetic Acid///Imidazol-1-yl-acetic acid///22884-10-2///1H-imidazole-1-acetic acid///1H-imidazol-1-ylacetic acid///(1-Imidazolyl)acetic Acid///1-Imidazoleacetic Acid///imidazol-1-ylacetic acid///imidazol-1-yl acetic acid///2-imidazol-1-ylacetic acid///CHEBI:70801///Imidazole-1-acetic acid///1-(Carboxymethyl)imidazole///UNII-WHC1J1G932///2-(1-Imidazolyl)acetic Acid///2-(imidazol-1-yl)acetic acid///CHEMBL297390///2-(imidazole-1-yl)-acetic acid///2-imidazolylacetic acid///AC1LCU9F///Imidazol-1-yl-aceticacid///AC1Q75UT///1h-imidazolylacetic acid hcl///ACMC-1CB43///SCHEMBL77978///2-(N-Imidazolyl)acetic Acid///KSC201S8N///MLS000074022///1H-imidazole-1-ylacetic acid///IMI045///WHC1J1G932///Jsp004612///[1H-imidazol-1-yl]acetic acid///CTK1A1986///QAFBDRSXXHEXGB-UHFFFAOYSA-///QAFBDRSXXHEXGB-UHFFFAOYSA-N///BB_SC-8405///HMS1684C18///HMS2349E08///Zoledronic acid related compound A///ACN-S002893///ALBB-000273///AN-102///ANW-24984///BBL001468///BDBM50026406///CI-122///MFCD01721800///SBB010182///STK260846",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.451126,3916116.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003231048583984, 1878.5806884765625), (55.018726348876953, 6946.99658203125), (60.59149169921875, 1524.10400390625), (60.88006591796875, 1382.5745849609375), (62.482856750488281, 1468.7999267578125), (62.570583343505859, 1636.153564453125), (64.31658935546875, 1479.4613037109375), (64.928245544433594, 2960.39404296875), (65.03955078125, 111140.9765625), (66.042686462402344, 2238.8359375), (79.055145263671875, 2853.970458984375), (81.070686340332031, 3333.678955078125), (91.054740905761719, 2338.88525390625), (93.034286499023438, 27737.865234375), (93.070487976074219, 8729.6884765625), (98.036880493164062, 15360.5126953125), (105.07012939453125, 2387.24755859375), (107.08598327636719, 4156.68212890625), (111.04453277587891, 20387.171875), (121.02895355224609, 179755.015625), (121.03974914550781, 21323.970703125), (122.03261566162109, 2643.6962890625), (123.96465301513672, 2106.7744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FNHVVMJBCILJGA-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000436045583539,"FNHVVMJBCILJGA-UHFFFAOYSA-N",29911,"CHEBI:74740","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74740","A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 4 and 3 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-METHYLPYRAZOLE-3-CARBOXYLIC ACID","InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N",0,1,0,5324580,"http://pubchem.ncbi.nlm.nih.gov/compound/5324580","chebi","4-METHYLPYRAZOLE-3-CARBOXYLIC ACID///82231-51-4///4-methyl-1H-pyrazole-3-carboxylic acid///4-methyl-2H-pyrazole-3-carboxylic Acid///4-methyl-1H-pyrazole-5-carboxylic acid///1H-Pyrazole-3-carboxylic acid, 4-methyl-///PubChem19201///ACMC-209pnu///AC1NT5BU///SCHEMBL950861///CHEBI:74740///CTK2I6718///FNHVVMJBCILJGA-UHFFFAOYSA-N///6212AJ///ANW-37528///KM2110///ZINC26898508///AKOS006375426///AKOS022667856///TRA0032746///4-METHYLPYRAZOLE-5-CARBOXYLICACID///AJ-83193///AK-83318///HE029057///HE142574///SC-52505///SY008321///4-METHYLPYRAZOLE-5-CARBOXYLIC ACID///AB1001096///DB-075825///KB-242846///TC-126273///InChI=1/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9",null,29911,"CHEBI:74740","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74740","A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 4 and 3 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-METHYLPYRAZOLE-3-CARBOXYLIC ACID","InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N",0,1,0,5324580,"http://pubchem.ncbi.nlm.nih.gov/compound/5324580","chebi","4-METHYLPYRAZOLE-3-CARBOXYLIC ACID///82231-51-4///4-methyl-1H-pyrazole-3-carboxylic acid///4-methyl-2H-pyrazole-3-carboxylic Acid///4-methyl-1H-pyrazole-5-carboxylic acid///1H-Pyrazole-3-carboxylic acid, 4-methyl-///PubChem19201///ACMC-209pnu///AC1NT5BU///SCHEMBL950861///CHEBI:74740///CTK2I6718///FNHVVMJBCILJGA-UHFFFAOYSA-N///6212AJ///ANW-37528///KM2110///ZINC26898508///AKOS006375426///AKOS022667856///TRA0032746///4-METHYLPYRAZOLE-5-CARBOXYLICACID///AJ-83193///AK-83318///HE029057///HE142574///SC-52505///SY008321///4-METHYLPYRAZOLE-5-CARBOXYLIC ACID///AB1001096///DB-075825///KB-242846///TC-126273///InChI=1/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.451126,3916116.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003231048583984, 1878.5806884765625), (55.018726348876953, 6946.99658203125), (60.59149169921875, 1524.10400390625), (60.88006591796875, 1382.5745849609375), (62.482856750488281, 1468.7999267578125), (62.570583343505859, 1636.153564453125), (64.31658935546875, 1479.4613037109375), (64.928245544433594, 2960.39404296875), (65.03955078125, 111140.9765625), (66.042686462402344, 2238.8359375), (79.055145263671875, 2853.970458984375), (81.070686340332031, 3333.678955078125), (91.054740905761719, 2338.88525390625), (93.034286499023438, 27737.865234375), (93.070487976074219, 8729.6884765625), (98.036880493164062, 15360.5126953125), (105.07012939453125, 2387.24755859375), (107.08598327636719, 4156.68212890625), (111.04453277587891, 20387.171875), (121.02895355224609, 179755.015625), (121.03974914550781, 21323.970703125), (122.03261566162109, 2643.6962890625), (123.96465301513672, 2106.7744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HLYYXPDTFLUERX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000464092470088,"HLYYXPDTFLUERX-UHFFFAOYSA-N",42694,"CHEBI:74742","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74742","A member of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 3 and 4 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"3-Methyl-1H-pyrazole-4-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N",0,1,0,557600,"http://pubchem.ncbi.nlm.nih.gov/compound/557600","chebi","3-Methyl-1H-pyrazole-4-carboxylic acid///40704-11-8///5-methyl-1H-pyrazole-4-carboxylic acid///3-Methylpyrazole-4-carboxylic acid///1035225-22-9///HLYYXPDTFLUERX-UHFFFAOYSA-N///3-methyl-pyrazole-4-carboxylic acid///3-methyl-2H-pyrazole-4-carboxylic acid///ZERO/005275///AC1LBGKW///AC1Q2ETV///AC1Q2Q5C///AC1Q5UC6///KSC235M6H///SCHEMBL263529///644919_ALDRICH///CHEBI:74742///CTK1D5663///CTK8B7521///BB_SC-6431///BB_SC-7363///5-Methylpyrazole-4-carboxylic acid///ALBB-005391///ZINC8700060///ANW-48874///ANW-57560///AR-1F4574///BBL011874///MFCD00608153///SBB013290///STK500937///AKOS000111464///AKOS000263856///AKOS025394089///AB06539///CS18295///MCULE-3024852965///RP19616///RP19679///1H-Pyrazole-4-carboxylicacid, 3-methyl-///AJ-58330///AJ-70859///AK-39586///AK-76108///BAS 10143383///BR-39586///HE021541///HE147644///KB-32683///KB-99214///SC-53982///SY013801///TS-01652///1H-Pyrazole-4-carboxylic acid, 3-methyl-///3-Methyl-1H-pyrazole-4-carboxylic acid #///AB0024785///ST2417785///ST4113240///TC-146305///TL8002957///TR-032273///4CH-012985///BB 0216334///BB 0237696///FT-0677171///W6126///3-METHYL-1H-PYRAZOLE-4-CARBOXYLICACID///EN300-27672///L-3600///S-4450///A825247///A1-00168///I04-4607///T6980951///F3379-1064",null,42694,"CHEBI:74742","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74742","A member of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 3 and 4 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"3-Methyl-1H-pyrazole-4-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N",0,1,0,557600,"http://pubchem.ncbi.nlm.nih.gov/compound/557600","chebi","3-Methyl-1H-pyrazole-4-carboxylic acid///40704-11-8///5-methyl-1H-pyrazole-4-carboxylic acid///3-Methylpyrazole-4-carboxylic acid///1035225-22-9///HLYYXPDTFLUERX-UHFFFAOYSA-N///3-methyl-pyrazole-4-carboxylic acid///3-methyl-2H-pyrazole-4-carboxylic acid///ZERO/005275///AC1LBGKW///AC1Q2ETV///AC1Q2Q5C///AC1Q5UC6///KSC235M6H///SCHEMBL263529///644919_ALDRICH///CHEBI:74742///CTK1D5663///CTK8B7521///BB_SC-6431///BB_SC-7363///5-Methylpyrazole-4-carboxylic acid///ALBB-005391///ZINC8700060///ANW-48874///ANW-57560///AR-1F4574///BBL011874///MFCD00608153///SBB013290///STK500937///AKOS000111464///AKOS000263856///AKOS025394089///AB06539///CS18295///MCULE-3024852965///RP19616///RP19679///1H-Pyrazole-4-carboxylicacid, 3-methyl-///AJ-58330///AJ-70859///AK-39586///AK-76108///BAS 10143383///BR-39586///HE021541///HE147644///KB-32683///KB-99214///SC-53982///SY013801///TS-01652///1H-Pyrazole-4-carboxylic acid, 3-methyl-///3-Methyl-1H-pyrazole-4-carboxylic acid #///AB0024785///ST2417785///ST4113240///TC-146305///TL8002957///TR-032273///4CH-012985///BB 0216334///BB 0237696///FT-0677171///W6126///3-METHYL-1H-PYRAZOLE-4-CARBOXYLICACID///EN300-27672///L-3600///S-4450///A825247///A1-00168///I04-4607///T6980951///F3379-1064",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.451126,3916116.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003231048583984, 1878.5806884765625), (55.018726348876953, 6946.99658203125), (60.59149169921875, 1524.10400390625), (60.88006591796875, 1382.5745849609375), (62.482856750488281, 1468.7999267578125), (62.570583343505859, 1636.153564453125), (64.31658935546875, 1479.4613037109375), (64.928245544433594, 2960.39404296875), (65.03955078125, 111140.9765625), (66.042686462402344, 2238.8359375), (79.055145263671875, 2853.970458984375), (81.070686340332031, 3333.678955078125), (91.054740905761719, 2338.88525390625), (93.034286499023438, 27737.865234375), (93.070487976074219, 8729.6884765625), (98.036880493164062, 15360.5126953125), (105.07012939453125, 2387.24755859375), (107.08598327636719, 4156.68212890625), (111.04453277587891, 20387.171875), (121.02895355224609, 179755.015625), (121.03974914550781, 21323.970703125), (122.03261566162109, 2643.6962890625), (123.96465301513672, 2106.7744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XBCXJKGHPABGSD-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.40278124411E-4,"XBCXJKGHPABGSD-UHFFFAOYSA-N",139170,"CHEBI:69445","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69445","A pyrimidone that is uracil with a methyl group substituent at position 1.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-METHYLURACIL","InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N",0,1,0,12009,"http://pubchem.ncbi.nlm.nih.gov/compound/12009","chebi","1-METHYLURACIL///615-77-0///1-Methyl-2,4(1H,3H)-pyrimidinedione///1-methylpyrimidine-2,4(1H,3H)-dione///1-methylpyrimidine-2,4-dione///Uracil, 1-methyl-///2,4(1H,3H)-Pyrimidinedione, 1-methyl-///XBCXJKGHPABGSD-UHFFFAOYSA-N///NSC44432///NSC 44432///27942-00-3///ST51038140///AC1L1YN3///AC1Q3YW3///SCHEMBL35355///Uracil, 1-methyl- (8CI)///293768_ALDRICH///SCHEMBL12677264///CHEBI:69445///CTK4G0503///HMS1741M02///ZINC409298///1-methyl-1h-pyrimidine-2,4-dione///2,3H)-Pyrimidinedione, 1-methyl-///GEO-01979///NSC-44432///ZINC00409298///2,4(1H,3H)-Pyrimidinedione,methyl-///AKOS001204335///MCULE-4954410074///VP50016///AK307490///AN-46578///HC210055///HE000443///HE177918///HE177919///SC-69827///ZB013928///1-Methyl-2,4(1H,3H)-pyrimidinedione #///1-methyl-1,3-dihydropyrimidine-2,4-dione///AB0113765///DB-053936///KB-160013///FT-0608099///EN300-23560///W-6320///2,4(1H,3H)-Pyrimidinedione, 1-methyl- (9CI)///A833314///I03-1542",null,139170,"CHEBI:69445","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69445","A pyrimidone that is uracil with a methyl group substituent at position 1.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-METHYLURACIL","InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N",0,1,0,12009,"http://pubchem.ncbi.nlm.nih.gov/compound/12009","chebi","1-METHYLURACIL///615-77-0///1-Methyl-2,4(1H,3H)-pyrimidinedione///1-methylpyrimidine-2,4(1H,3H)-dione///1-methylpyrimidine-2,4-dione///Uracil, 1-methyl-///2,4(1H,3H)-Pyrimidinedione, 1-methyl-///XBCXJKGHPABGSD-UHFFFAOYSA-N///NSC44432///NSC 44432///27942-00-3///ST51038140///AC1L1YN3///AC1Q3YW3///SCHEMBL35355///Uracil, 1-methyl- (8CI)///293768_ALDRICH///SCHEMBL12677264///CHEBI:69445///CTK4G0503///HMS1741M02///ZINC409298///1-methyl-1h-pyrimidine-2,4-dione///2,3H)-Pyrimidinedione, 1-methyl-///GEO-01979///NSC-44432///ZINC00409298///2,4(1H,3H)-Pyrimidinedione,methyl-///AKOS001204335///MCULE-4954410074///VP50016///AK307490///AN-46578///HC210055///HE000443///HE177918///HE177919///SC-69827///ZB013928///1-Methyl-2,4(1H,3H)-pyrimidinedione #///1-methyl-1,3-dihydropyrimidine-2,4-dione///AB0113765///DB-053936///KB-160013///FT-0608099///EN300-23560///W-6320///2,4(1H,3H)-Pyrimidinedione, 1-methyl- (9CI)///A833314///I03-1542",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.451126,3916116.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003231048583984, 1878.5806884765625), (55.018726348876953, 6946.99658203125), (60.59149169921875, 1524.10400390625), (60.88006591796875, 1382.5745849609375), (62.482856750488281, 1468.7999267578125), (62.570583343505859, 1636.153564453125), (64.31658935546875, 1479.4613037109375), (64.928245544433594, 2960.39404296875), (65.03955078125, 111140.9765625), (66.042686462402344, 2238.8359375), (79.055145263671875, 2853.970458984375), (81.070686340332031, 3333.678955078125), (91.054740905761719, 2338.88525390625), (93.034286499023438, 27737.865234375), (93.070487976074219, 8729.6884765625), (98.036880493164062, 15360.5126953125), (105.07012939453125, 2387.24755859375), (107.08598327636719, 4156.68212890625), (111.04453277587891, 20387.171875), (121.02895355224609, 179755.015625), (121.03974914550781, 21323.970703125), (122.03261566162109, 2643.6962890625), (123.96465301513672, 2106.7744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QAVYOWFNXMHVEL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000374394301513,"QAVYOWFNXMHVEL-UHFFFAOYSA-N",242,{"$nulls":3},"C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methylpyridazine-3,6-diol","InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N",0,1,0,79826,"http://pubchem.ncbi.nlm.nih.gov/compound/79826","MetAtlas","4-Methylpyridazine-3,6-diol///3,6-Dihydroxy-4-methylpyridazine///5754-18-7///4-Methyl-3,6-pyridazinediol///1,2-Dihydro-4-methyl-3,6-pyridazinedione///4-methyl-1,2-dihydropyridazine-3,6-dione///QAVYOWFNXMHVEL-UHFFFAOYSA-N///STK359432///4-Methyl-1,2-dihydro-pyridazine-3,6-dione///3,6-Pyridazinedione, 1,2-dihydro-4-methyl-///AC-907/30003041///3, 1,2-dihydro-4-methyl-///2-Butenedioic acid, cyclic hydrazide, (Z)-///NSC58527///ACMC-1AQJA///4-Methylmaleic hydrazide///AC1Q6CEH///Methylmaleic Acid Hydrazide///KSC495K0D///SCHEMBL344367///668141_ALDRICH///AC1L2Y86///SCHEMBL10722226///4-Methyl-3,6-pyridazinediol #///CTK3J5501///CTK8E1622///EBD27509///NSC48830///ZINC8616895///EINECS 227-276-7///ANW-45101///AR-1G3815///GEO-01105///NSC-48830///NSC-58527///RW2867///SBB079260///AKOS003397543///AKOS005258366///Pyridazine, 3,6-dihydroxy-4-methyl-///CD-1614///MCULE-6634066970///NE10852///PB15638///QC-2523///4-METHYL-3,6-DIHYDROXYPYRIDAZINE///AJ-57772///AK-59829///HE019858///HE130649///KB-28925///KB-98257///SY020308///AB0009648///AB1011571///AI3-62484///DB-028315///KB-242847///ST2405901///TC-072599///TL8007090///4CH-018250///FT-0688098///M2182///C-8000///W-200440///I14-10641///2-Butenedioic acid, 2-methyl-, cyclic hydrazide, (Z)-",null,242,{"$nulls":3},"C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methylpyridazine-3,6-diol","InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N",0,1,0,79826,"http://pubchem.ncbi.nlm.nih.gov/compound/79826","MetAtlas","4-Methylpyridazine-3,6-diol///3,6-Dihydroxy-4-methylpyridazine///5754-18-7///4-Methyl-3,6-pyridazinediol///1,2-Dihydro-4-methyl-3,6-pyridazinedione///4-methyl-1,2-dihydropyridazine-3,6-dione///QAVYOWFNXMHVEL-UHFFFAOYSA-N///STK359432///4-Methyl-1,2-dihydro-pyridazine-3,6-dione///3,6-Pyridazinedione, 1,2-dihydro-4-methyl-///AC-907/30003041///3, 1,2-dihydro-4-methyl-///2-Butenedioic acid, cyclic hydrazide, (Z)-///NSC58527///ACMC-1AQJA///4-Methylmaleic hydrazide///AC1Q6CEH///Methylmaleic Acid Hydrazide///KSC495K0D///SCHEMBL344367///668141_ALDRICH///AC1L2Y86///SCHEMBL10722226///4-Methyl-3,6-pyridazinediol #///CTK3J5501///CTK8E1622///EBD27509///NSC48830///ZINC8616895///EINECS 227-276-7///ANW-45101///AR-1G3815///GEO-01105///NSC-48830///NSC-58527///RW2867///SBB079260///AKOS003397543///AKOS005258366///Pyridazine, 3,6-dihydroxy-4-methyl-///CD-1614///MCULE-6634066970///NE10852///PB15638///QC-2523///4-METHYL-3,6-DIHYDROXYPYRIDAZINE///AJ-57772///AK-59829///HE019858///HE130649///KB-28925///KB-98257///SY020308///AB0009648///AB1011571///AI3-62484///DB-028315///KB-242847///ST2405901///TC-072599///TL8007090///4CH-018250///FT-0688098///M2182///C-8000///W-200440///I14-10641///2-Butenedioic acid, 2-methyl-, cyclic hydrazide, (Z)-",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.451126,3916116.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003231048583984, 1878.5806884765625), (55.018726348876953, 6946.99658203125), (60.59149169921875, 1524.10400390625), (60.88006591796875, 1382.5745849609375), (62.482856750488281, 1468.7999267578125), (62.570583343505859, 1636.153564453125), (64.31658935546875, 1479.4613037109375), (64.928245544433594, 2960.39404296875), (65.03955078125, 111140.9765625), (66.042686462402344, 2238.8359375), (79.055145263671875, 2853.970458984375), (81.070686340332031, 3333.678955078125), (91.054740905761719, 2338.88525390625), (93.034286499023438, 27737.865234375), (93.070487976074219, 8729.6884765625), (98.036880493164062, 15360.5126953125), (105.07012939453125, 2387.24755859375), (107.08598327636719, 4156.68212890625), (111.04453277587891, 20387.171875), (121.02895355224609, 179755.015625), (121.03974914550781, 21323.970703125), (122.03261566162109, 2643.6962890625), (123.96465301513672, 2106.7744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WUJUYHMGDPTLMG-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.85286835163e-05,"d":"2.85E-05"},"WUJUYHMGDPTLMG-UHFFFAOYSA-N",137374,"CHEBI:70806","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70806","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-2-yl group.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9)","WUJUYHMGDPTLMG-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"2-(1H-Imidazol-2-yl)acetic acid","InChI=1S/C5H6N2O2/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9)","WUJUYHMGDPTLMG-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9)","WUJUYHMGDPTLMG-UHFFFAOYSA-N",0,1,0,17935379,"http://pubchem.ncbi.nlm.nih.gov/compound/17935379","chebi","2-(1H-Imidazol-2-yl)acetic acid///189502-92-9///1H-Imidazole-2-acetic acid///1H-imidazol-2-ylacetic acid///UNII-Y47072X58S///CHEBI:70806///CHEMBL1773936///2-Imidazoleacetic acid///Imidazole-2-acetic acid///imidazol-2-ylacetic acid///SCHEMBL360337///CHEMBL1789635///CTK1C1325///6377AD///9876AA///ANW-61911///BDBM50026407///STL454233///ZINC66348452///AKOS004117857///ACN-000320///Y47072X58S///AK-78075///BC237657///HE274658///QC-11612///SC-22264///DB-065694///KB-218930///TC-150656///4CH-004464///ST24039074///I14-13799",null,137374,"CHEBI:70806","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70806","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-2-yl group.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9)","WUJUYHMGDPTLMG-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"2-(1H-Imidazol-2-yl)acetic acid","InChI=1S/C5H6N2O2/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9)","WUJUYHMGDPTLMG-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9)","WUJUYHMGDPTLMG-UHFFFAOYSA-N",0,1,0,17935379,"http://pubchem.ncbi.nlm.nih.gov/compound/17935379","chebi","2-(1H-Imidazol-2-yl)acetic acid///189502-92-9///1H-Imidazole-2-acetic acid///1H-imidazol-2-ylacetic acid///UNII-Y47072X58S///CHEBI:70806///CHEMBL1773936///2-Imidazoleacetic acid///Imidazole-2-acetic acid///imidazol-2-ylacetic acid///SCHEMBL360337///CHEMBL1789635///CTK1C1325///6377AD///9876AA///ANW-61911///BDBM50026407///STL454233///ZINC66348452///AKOS004117857///ACN-000320///Y47072X58S///AK-78075///BC237657///HE274658///QC-11612///SC-22264///DB-065694///KB-218930///TC-150656///4CH-004464///ST24039074///I14-13799",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.451126,3916116.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003231048583984, 1878.5806884765625), (55.018726348876953, 6946.99658203125), (60.59149169921875, 1524.10400390625), (60.88006591796875, 1382.5745849609375), (62.482856750488281, 1468.7999267578125), (62.570583343505859, 1636.153564453125), (64.31658935546875, 1479.4613037109375), (64.928245544433594, 2960.39404296875), (65.03955078125, 111140.9765625), (66.042686462402344, 2238.8359375), (79.055145263671875, 2853.970458984375), (81.070686340332031, 3333.678955078125), (91.054740905761719, 2338.88525390625), (93.034286499023438, 27737.865234375), (93.070487976074219, 8729.6884765625), (98.036880493164062, 15360.5126953125), (105.07012939453125, 2387.24755859375), (107.08598327636719, 4156.68212890625), (111.04453277587891, 20387.171875), (121.02895355224609, 179755.015625), (121.03974914550781, 21323.970703125), (122.03261566162109, 2643.6962890625), (123.96465301513672, 2106.7744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VPLZGVOSFFCKFC-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000140318655246,"VPLZGVOSFFCKFC-UHFFFAOYSA-N",129732,"CHEBI:74732","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74732","A pyrimidone that is uracil with a methyl group at position 3.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"3-Methyluracil","InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N",0,1,0,79066,"http://pubchem.ncbi.nlm.nih.gov/compound/79066","chebi///wikidata","3-Methyluracil///3-methylpyrimidine-2,4(1H,3H)-dione///608-34-4///Uracil, methyl-///3-methyl-1H-pyrimidine-2,4-dione///3-MeU///Methyl-2,4(1H,3H)-pyrimidinedione///2,4(1H,3H)-Pyrimidinedione, methyl-///3-methyl-2,4(1H,3H)-pyrimidinedione///2,4(1H,3H)-Pyrimidinedione, 3-methyl-///2(1H)-Pyrimidinone, 6-hydroxy-1-methyl-///AC-907/25014072///3-methyl-1,3-dihydropyrimidine-2,4-dione///3-methyl uracil///[3H]-Methyluracil///AC1L2WKY///AC1Q6CT9///SCHEMBL40761///M6631_SIGMA///SCHEMBL13242249///CHEBI:74732///CTK1I0040///CTK5B2314///2,4-Dihydroxy-3-methylpyrimidine///VPLZGVOSFFCKFC-UHFFFAOYSA-N///NSC45626///ZINC8765763///2,3H)-Pyrimidinedione, 3-methyl-///AR-1F4581///MFCD00038014///NSC 45626///NSC-45626///SBB004255///ZINC08765763///AKOS002304012///AKOS003348643///MCULE-5392412214///2,4(1H,3H)-Pyrimidinedione,3-methyl-///AJ-59255///AK154827///HE029055///HE196640///HE211126///KB-32654///LS-158699///FT-0692244///ST45025089///2,4(1H,3H)-Pyrimidinedione, 3-methyl- (9CI)///W-203272///InChI=1/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9",null,129732,"CHEBI:74732","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74732","A pyrimidone that is uracil with a methyl group at position 3.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"3-Methyluracil","InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N",0,1,0,79066,"http://pubchem.ncbi.nlm.nih.gov/compound/79066","chebi///wikidata","3-Methyluracil///3-methylpyrimidine-2,4(1H,3H)-dione///608-34-4///Uracil, methyl-///3-methyl-1H-pyrimidine-2,4-dione///3-MeU///Methyl-2,4(1H,3H)-pyrimidinedione///2,4(1H,3H)-Pyrimidinedione, methyl-///3-methyl-2,4(1H,3H)-pyrimidinedione///2,4(1H,3H)-Pyrimidinedione, 3-methyl-///2(1H)-Pyrimidinone, 6-hydroxy-1-methyl-///AC-907/25014072///3-methyl-1,3-dihydropyrimidine-2,4-dione///3-methyl uracil///[3H]-Methyluracil///AC1L2WKY///AC1Q6CT9///SCHEMBL40761///M6631_SIGMA///SCHEMBL13242249///CHEBI:74732///CTK1I0040///CTK5B2314///2,4-Dihydroxy-3-methylpyrimidine///VPLZGVOSFFCKFC-UHFFFAOYSA-N///NSC45626///ZINC8765763///2,3H)-Pyrimidinedione, 3-methyl-///AR-1F4581///MFCD00038014///NSC 45626///NSC-45626///SBB004255///ZINC08765763///AKOS002304012///AKOS003348643///MCULE-5392412214///2,4(1H,3H)-Pyrimidinedione,3-methyl-///AJ-59255///AK154827///HE029055///HE196640///HE211126///KB-32654///LS-158699///FT-0692244///ST45025089///2,4(1H,3H)-Pyrimidinedione, 3-methyl- (9CI)///W-203272///InChI=1/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.451126,3916116.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003231048583984, 1878.5806884765625), (55.018726348876953, 6946.99658203125), (60.59149169921875, 1524.10400390625), (60.88006591796875, 1382.5745849609375), (62.482856750488281, 1468.7999267578125), (62.570583343505859, 1636.153564453125), (64.31658935546875, 1479.4613037109375), (64.928245544433594, 2960.39404296875), (65.03955078125, 111140.9765625), (66.042686462402344, 2238.8359375), (79.055145263671875, 2853.970458984375), (81.070686340332031, 3333.678955078125), (91.054740905761719, 2338.88525390625), (93.034286499023438, 27737.865234375), (93.070487976074219, 8729.6884765625), (98.036880493164062, 15360.5126953125), (105.07012939453125, 2387.24755859375), (107.08598327636719, 4156.68212890625), (111.04453277587891, 20387.171875), (121.02895355224609, 179755.015625), (121.03974914550781, 21323.970703125), (122.03261566162109, 2643.6962890625), (123.96465301513672, 2106.7744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WSMQKESQZFQMFW-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",4.6228144965E-4,"WSMQKESQZFQMFW-UHFFFAOYSA-N",136805,"CHEBI:74739","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74739","A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 5 and 3 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"5-Methyl-1H-pyrazole-3-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N",0,1,0,9822,"http://pubchem.ncbi.nlm.nih.gov/compound/9822","chebi","5-Methyl-1H-pyrazole-3-carboxylic acid///402-61-9///3-methyl-1H-pyrazole-5-carboxylic acid///696-22-0///5-METHYLPYRAZOLE-3-CARBOXYLIC ACID///3-Methylpyrazole-5-carboxylic acid///5-Methyl-2H-pyrazole-3-carboxylic acid///5-methylpyrazole-3-carboxylicacid///Pyrazole-3-carboxylic acid, 5-methyl-///1H-Pyrazole-3-carboxylicacid, 5-methyl-///CHEMBL391574///CHEBI:74739///WSMQKESQZFQMFW-UHFFFAOYSA-N///5-Methyl-2H-pyrazole-3-carboxylicacid///BRN 0002906///3-METHYL-1H-PYRAZOLE-5-CARBOXYLICACID///U 19425///F2120-0002///644927_ALDRICH///InChI=1/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9///PubChem7842///AC1L1TWG///AC1Q5UGY///5-methyl-3-carboxyl-pyrazole///KSC236G1N///SCHEMBL220072///AC1Q2H92///ARONIS001555///UNII-U71778T48T///CTK1D6316///CTK8D4155///3-Carboxy-5-methyl-1H-pyrazole///NSC1408///BB_SC-1241///3-Methyl-5-Pyrazolecarboxylic Acid///ACN-P001119///ACT03800///ALBB-006653///NSC-1408///ZINC3982495///ANW-50811///AR-1G0261///BBL008120///BDBM50211362///CL3431///HTS000463///MFCD00090754///MFCD00462235///SBB019482///STK012600",null,136805,"CHEBI:74739","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74739","A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 5 and 3 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"5-Methyl-1H-pyrazole-3-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N",0,1,0,9822,"http://pubchem.ncbi.nlm.nih.gov/compound/9822","chebi","5-Methyl-1H-pyrazole-3-carboxylic acid///402-61-9///3-methyl-1H-pyrazole-5-carboxylic acid///696-22-0///5-METHYLPYRAZOLE-3-CARBOXYLIC ACID///3-Methylpyrazole-5-carboxylic acid///5-Methyl-2H-pyrazole-3-carboxylic acid///5-methylpyrazole-3-carboxylicacid///Pyrazole-3-carboxylic acid, 5-methyl-///1H-Pyrazole-3-carboxylicacid, 5-methyl-///CHEMBL391574///CHEBI:74739///WSMQKESQZFQMFW-UHFFFAOYSA-N///5-Methyl-2H-pyrazole-3-carboxylicacid///BRN 0002906///3-METHYL-1H-PYRAZOLE-5-CARBOXYLICACID///U 19425///F2120-0002///644927_ALDRICH///InChI=1/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9///PubChem7842///AC1L1TWG///AC1Q5UGY///5-methyl-3-carboxyl-pyrazole///KSC236G1N///SCHEMBL220072///AC1Q2H92///ARONIS001555///UNII-U71778T48T///CTK1D6316///CTK8D4155///3-Carboxy-5-methyl-1H-pyrazole///NSC1408///BB_SC-1241///3-Methyl-5-Pyrazolecarboxylic Acid///ACN-P001119///ACT03800///ALBB-006653///NSC-1408///ZINC3982495///ANW-50811///AR-1G0261///BBL008120///BDBM50211362///CL3431///HTS000463///MFCD00090754///MFCD00462235///SBB019482///STK012600",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.451126,3916116.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003231048583984, 1878.5806884765625), (55.018726348876953, 6946.99658203125), (60.59149169921875, 1524.10400390625), (60.88006591796875, 1382.5745849609375), (62.482856750488281, 1468.7999267578125), (62.570583343505859, 1636.153564453125), (64.31658935546875, 1479.4613037109375), (64.928245544433594, 2960.39404296875), (65.03955078125, 111140.9765625), (66.042686462402344, 2238.8359375), (79.055145263671875, 2853.970458984375), (81.070686340332031, 3333.678955078125), (91.054740905761719, 2338.88525390625), (93.034286499023438, 27737.865234375), (93.070487976074219, 8729.6884765625), (98.036880493164062, 15360.5126953125), (105.07012939453125, 2387.24755859375), (107.08598327636719, 4156.68212890625), (111.04453277587891, 20387.171875), (121.02895355224609, 179755.015625), (121.03974914550781, 21323.970703125), (122.03261566162109, 2643.6962890625), (123.96465301513672, 2106.7744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YBFIKNNFQIBIQZ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.8091057011e-05,"d":"2.81E-05"},"YBFIKNNFQIBIQZ-UHFFFAOYSA-N",145739,"CHEBI:74738","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74738","A member of the class of pyrazoles that is  N-methylpyrazole substituted by a carboxy group at position 3.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-Methyl-1H-pyrazole-3-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N",0,1,0,573176,"http://pubchem.ncbi.nlm.nih.gov/compound/573176","chebi","1-Methyl-1H-pyrazole-3-carboxylic acid///25016-20-0///1-methylpyrazole-3-carboxylic acid///1H-Pyrazole-3-carboxylic acid, 1-methyl-///3-Carboxy-1-methyl-1H-pyrazole///YBFIKNNFQIBIQZ-UHFFFAOYSA-N///n-methylpyrazole-3-carboxylic acid///BAS 10157042///ZERO/005517///zlchem 1152///AC1LCAYY///ACMC-209ggi///AC1Q3YVX///AC1Q5UGS///SCHEMBL263713///CHEBI:74738///CTK1A1356///ZLD0621///BB_SC-6189///ACN-P000886///ACT07621///ALBB-004719///ZINC1088696///ANW-25600///AR-1K7799///BBL013088///MFCD00464254///SBB000008///STK315907///AKOS000304127///CM-1601///CS18190///MCULE-3162926527///PB29090///PS-4011///Pyrazole-3-carboxylic acid, 1-methyl-///RP00803///TRA0078542///1H-Pyrazole-3-carboxylicacid, 1-methyl-///AJ-25015///AK-79303///HE025343///HE178285///KB-12790///SC-48405///ST044226///SY005921///1-Methyl-1h-4-pyrazole-3-carboxylic acid///1-Methyl-1H-pyrazole-3-carboxylic acid #///AB0003905",null,145739,"CHEBI:74738","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74738","A member of the class of pyrazoles that is  N-methylpyrazole substituted by a carboxy group at position 3.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-Methyl-1H-pyrazole-3-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N",0,1,0,573176,"http://pubchem.ncbi.nlm.nih.gov/compound/573176","chebi","1-Methyl-1H-pyrazole-3-carboxylic acid///25016-20-0///1-methylpyrazole-3-carboxylic acid///1H-Pyrazole-3-carboxylic acid, 1-methyl-///3-Carboxy-1-methyl-1H-pyrazole///YBFIKNNFQIBIQZ-UHFFFAOYSA-N///n-methylpyrazole-3-carboxylic acid///BAS 10157042///ZERO/005517///zlchem 1152///AC1LCAYY///ACMC-209ggi///AC1Q3YVX///AC1Q5UGS///SCHEMBL263713///CHEBI:74738///CTK1A1356///ZLD0621///BB_SC-6189///ACN-P000886///ACT07621///ALBB-004719///ZINC1088696///ANW-25600///AR-1K7799///BBL013088///MFCD00464254///SBB000008///STK315907///AKOS000304127///CM-1601///CS18190///MCULE-3162926527///PB29090///PS-4011///Pyrazole-3-carboxylic acid, 1-methyl-///RP00803///TRA0078542///1H-Pyrazole-3-carboxylicacid, 1-methyl-///AJ-25015///AK-79303///HE025343///HE178285///KB-12790///SC-48405///ST044226///SY005921///1-Methyl-1h-4-pyrazole-3-carboxylic acid///1-Methyl-1H-pyrazole-3-carboxylic acid #///AB0003905",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.451126,3916116.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003231048583984, 1878.5806884765625), (55.018726348876953, 6946.99658203125), (60.59149169921875, 1524.10400390625), (60.88006591796875, 1382.5745849609375), (62.482856750488281, 1468.7999267578125), (62.570583343505859, 1636.153564453125), (64.31658935546875, 1479.4613037109375), (64.928245544433594, 2960.39404296875), (65.03955078125, 111140.9765625), (66.042686462402344, 2238.8359375), (79.055145263671875, 2853.970458984375), (81.070686340332031, 3333.678955078125), (91.054740905761719, 2338.88525390625), (93.034286499023438, 27737.865234375), (93.070487976074219, 8729.6884765625), (98.036880493164062, 15360.5126953125), (105.07012939453125, 2387.24755859375), (107.08598327636719, 4156.68212890625), (111.04453277587891, 20387.171875), (121.02895355224609, 179755.015625), (121.03974914550781, 21323.970703125), (122.03261566162109, 2643.6962890625), (123.96465301513672, 2106.7744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RMEAVYUMFHJQAD-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.81672926395e-05,"d":"2.82E-05"},"RMEAVYUMFHJQAD-UHFFFAOYSA-N",107848,"CHEBI:43615","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:43615","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by a 2H-imidazol-4-yl group.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)","RMEAVYUMFHJQAD-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"2h-Imidazol-4-Ylacetic Acid","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)","RMEAVYUMFHJQAD-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)","RMEAVYUMFHJQAD-UHFFFAOYSA-N",0,1,0,49867164,"http://pubchem.ncbi.nlm.nih.gov/compound/49867164","chebi","2h-Imidazol-4-Ylacetic Acid///2-(2H-imidazol-4-yl)ethanoic acid///CHEBI:43615",null,107848,"CHEBI:43615","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:43615","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by a 2H-imidazol-4-yl group.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)","RMEAVYUMFHJQAD-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"2h-Imidazol-4-Ylacetic Acid","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)","RMEAVYUMFHJQAD-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)","RMEAVYUMFHJQAD-UHFFFAOYSA-N",0,1,0,49867164,"http://pubchem.ncbi.nlm.nih.gov/compound/49867164","chebi","2h-Imidazol-4-Ylacetic Acid///2-(2H-imidazol-4-yl)ethanoic acid///CHEBI:43615",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7223316,2467108.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.479076385498047, 1527.682861328125), (50.652763366699219, 1434.7178955078125), (53.003250122070312, 2052.229248046875), (55.018798828125, 6805.3740234375), (60.045356750488281, 3306.79296875), (62.979518890380859, 1908.7659912109375), (65.039588928222656, 75353.875), (66.042892456054688, 2222.84619140625), (67.0550537109375, 2110.1435546875), (70.187881469726562, 1518.298828125), (72.24041748046875, 1534.6478271484375), (79.055091857910156, 3938.57177734375), (81.070648193359375, 7068.07080078125), (85.070114135742188, 1545.0823974609375), (86.006858825683594, 2138.487060546875), (86.261146545410156, 1540.549072265625), (91.054916381835938, 2498.060302734375), (93.034248352050781, 22247.1171875), (93.070808410644531, 14752.99609375), (95.049674987792969, 2938.286865234375), (98.036979675292969, 10747.2509765625), (103.05478668212891, 2685.497802734375), (107.08628082275391, 8675.697265625), (111.04450225830078, 9575.357421875), (120.05323791503906, 1946.1988525390625), (121.02909851074219, 102931.234375), (121.03997802734375, 14249.1611328125), (121.10167694091797, 1845.3599853515625), (122.03247833251953, 3876.127685546875), (144.3758544921875, 1741.834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_LGRFSURHDFAFJT-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00865890925483,"LGRFSURHDFAFJT-UHFFFAOYSA-N",67476,"CHEBI:36605","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36605","The cyclic dicarboxylic anhydride that is the anhydride of phthalic acid.","C8H4O3",{"$nulls":3},"InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",{"$nulls":6},148.016043988,"PHTHALIC ANHYDRIDE","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",0,1,0,6811,"http://pubchem.ncbi.nlm.nih.gov/compound/6811","chebi///wikidata","PHTHALIC ANHYDRIDE///Isobenzofuran-1,3-dione///1,3-Isobenzofurandione///85-44-9///1,3-Dioxophthalan///1,3-Phthalandione///2-Benzofuran-1,3-dione///Phthalsaeureanhydrid///Phthalic acid anhydride///o-Phthalic acid anhydride///Phthalandione///Retarder esen///Retarder AK///Retarder PD///Vulkalent B/C///ESEN///1,2-Benzenedicarboxylic acid anhydride///Anidride ftalica///Ftaalzuuranhydride///Ftalowy bezwodnik///Anhydride phtalique///1,2-Benzenedicarboxylic anhydride///Ftalanhydrid///phtalic anhydride///Vulkalent B///NCI-C03601///Wiltrol P///RCRA waste number U190///TGL 6525///Ftalanhydrid [Czech]///CHEBI:36605///Anhydrid kyseliny ftalove///NSC 10431///Ftaalzuuranhydride [Dutch]///RCRA waste no. U190///UNII-UVL263I5BJ///1,3-dihydro-2-benzofuran-1,3-dione///Anidride ftalica [Italian]///Ftalowy bezwodnik [Polish]///Phthalic anhydride (molten)///Anhydride phtalique [French]///Isobenzofuran, 1,3-dihydro-1,3-dioxo-///Phthalsaeureanhydrid [German]///CCRIS 519///1,3-Isobenzofurandione,oxidized///HSDB 4012///Anhydrid kyseliny ftalove [Czech]///LGRFSURHDFAFJT-UHFFFAOYSA-N///EINECS 201-607-5///UN2214",null,67476,"CHEBI:36605","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36605","The cyclic dicarboxylic anhydride that is the anhydride of phthalic acid.","C8H4O3",{"$nulls":3},"InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",{"$nulls":6},148.016043988,"PHTHALIC ANHYDRIDE","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",0,1,0,6811,"http://pubchem.ncbi.nlm.nih.gov/compound/6811","chebi///wikidata","PHTHALIC ANHYDRIDE///Isobenzofuran-1,3-dione///1,3-Isobenzofurandione///85-44-9///1,3-Dioxophthalan///1,3-Phthalandione///2-Benzofuran-1,3-dione///Phthalsaeureanhydrid///Phthalic acid anhydride///o-Phthalic acid anhydride///Phthalandione///Retarder esen///Retarder AK///Retarder PD///Vulkalent B/C///ESEN///1,2-Benzenedicarboxylic acid anhydride///Anidride ftalica///Ftaalzuuranhydride///Ftalowy bezwodnik///Anhydride phtalique///1,2-Benzenedicarboxylic anhydride///Ftalanhydrid///phtalic anhydride///Vulkalent B///NCI-C03601///Wiltrol P///RCRA waste number U190///TGL 6525///Ftalanhydrid [Czech]///CHEBI:36605///Anhydrid kyseliny ftalove///NSC 10431///Ftaalzuuranhydride [Dutch]///RCRA waste no. U190///UNII-UVL263I5BJ///1,3-dihydro-2-benzofuran-1,3-dione///Anidride ftalica [Italian]///Ftalowy bezwodnik [Polish]///Phthalic anhydride (molten)///Anhydride phtalique [French]///Isobenzofuran, 1,3-dihydro-1,3-dioxo-///Phthalsaeureanhydrid [German]///CCRIS 519///1,3-Isobenzofurandione,oxidized///HSDB 4012///Anhydrid kyseliny ftalove [Czech]///LGRFSURHDFAFJT-UHFFFAOYSA-N///EINECS 201-607-5///UN2214",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7223316,2467108.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.479076385498047, 1527.682861328125), (50.652763366699219, 1434.7178955078125), (53.003250122070312, 2052.229248046875), (55.018798828125, 6805.3740234375), (60.045356750488281, 3306.79296875), (62.979518890380859, 1908.7659912109375), (65.039588928222656, 75353.875), (66.042892456054688, 2222.84619140625), (67.0550537109375, 2110.1435546875), (70.187881469726562, 1518.298828125), (72.24041748046875, 1534.6478271484375), (79.055091857910156, 3938.57177734375), (81.070648193359375, 7068.07080078125), (85.070114135742188, 1545.0823974609375), (86.006858825683594, 2138.487060546875), (86.261146545410156, 1540.549072265625), (91.054916381835938, 2498.060302734375), (93.034248352050781, 22247.1171875), (93.070808410644531, 14752.99609375), (95.049674987792969, 2938.286865234375), (98.036979675292969, 10747.2509765625), (103.05478668212891, 2685.497802734375), (107.08628082275391, 8675.697265625), (111.04450225830078, 9575.357421875), (120.05323791503906, 1946.1988525390625), (121.02909851074219, 102931.234375), (121.03997802734375, 14249.1611328125), (121.10167694091797, 1845.3599853515625), (122.03247833251953, 3876.127685546875), (144.3758544921875, 1741.834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SXFSQZDSUWACKX-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.46704447784E-5,"d":"5.47E-05"},"SXFSQZDSUWACKX-UHFFFAOYSA-N",117219,"CHEBI:16723///CHEBI:33574","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16723///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33574","A 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase.///The 2-oxo monocarboxylic acid anion derived from 4-methylthio-2-oxobutanoic acid. The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase.","C5H8O3S","HMDB01553","http://www.hmdb.ca/metabolites/HMDB01553",null,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",null,"C01180","http://www.genome.jp/dbget-bin/www_bget?C01180","LMFA01060170","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060170","CPD-479",148.019415116,"4-Methylthio-2-oxobutanoic acid","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",0,1,0,473,"http://pubchem.ncbi.nlm.nih.gov/compound/473","chebi///lipidmaps///metacyc///hmdb","4-Methylthio-2-oxobutanoic acid///4-methylthio-2-oxobutanoate///2-keto-4-methylthiobutyric acid///Methylthiobutyric acid///2-oxo-4-methylthiobutanoate///KMTB///ketomethiobutyric acid///2-oxo-4-methylthiobutanoic acid///583-92-6///alpha-Oxo-gamma-methylthiobutyric acid///4-(Methylsulfanyl)-2-oxobutanoic acid///Butanoic acid, 4-(methylthio)-2-oxo-///4-methylthio-2-ketobutanoate///2-oxo-4-methylthio-butanoic acid///2-oxomethionine///alpha-Oxomethionine///alpha-Ketomethionine///KMT///2-Ketothiomethylbutyric acid///gamma-Methiol-keto-butyric acid///S-Methyl-alpha-ketobutyric acid///2-Oxo-4-thiomethylbutyric acid///4-Methylthio-2-ketobutyric acid///2-Keto-4-methylthiobutanoic acid///4-(Methylthio)-2-oxobutanoic acid///AC1Q5RHU///AC1L19BD///alpha-Keto-methiolbutyric acid///SCHEMBL126896///CHEBI:33574///CTK5A8242///HMDB01553///4-Methylthio-2-ketobutanoic acid///SXFSQZDSUWACKX-UHFFFAOYSA-N///2-oxo-4-(methylthio)butyric acid///4-(Methylthio)-2-oxobutyric acid///BDBM154571///4-Methylmercapto-2-oxobutyric acid///4-methylsulfanyl-2-oxo-butanoicacid///4-methylsulfanyl-2-oxobutanoic acid///ZINC1532883///4-(methylthio)-2-oxo-butanoic acid///AR-1I1082///Butanoic acid, 4-methylthio-2-oxo-///LMFA01060170///UNII-286060413U///4-methylsulfanyl-2-oxo-butanoic acid///AKOS006222790///Butanoic acid,4-(methylthio)-2-oxo-///Butyric acid, 4-(methylthio)-2-oxo-",null,117219,"CHEBI:16723///CHEBI:33574","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16723///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33574","A 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase.///The 2-oxo monocarboxylic acid anion derived from 4-methylthio-2-oxobutanoic acid. The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase.","C5H8O3S","HMDB01553","http://www.hmdb.ca/metabolites/HMDB01553",null,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",null,"C01180","http://www.genome.jp/dbget-bin/www_bget?C01180","LMFA01060170","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060170","CPD-479",148.019415116,"4-Methylthio-2-oxobutanoic acid","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",0,1,0,473,"http://pubchem.ncbi.nlm.nih.gov/compound/473","chebi///lipidmaps///metacyc///hmdb","4-Methylthio-2-oxobutanoic acid///4-methylthio-2-oxobutanoate///2-keto-4-methylthiobutyric acid///Methylthiobutyric acid///2-oxo-4-methylthiobutanoate///KMTB///ketomethiobutyric acid///2-oxo-4-methylthiobutanoic acid///583-92-6///alpha-Oxo-gamma-methylthiobutyric acid///4-(Methylsulfanyl)-2-oxobutanoic acid///Butanoic acid, 4-(methylthio)-2-oxo-///4-methylthio-2-ketobutanoate///2-oxo-4-methylthio-butanoic acid///2-oxomethionine///alpha-Oxomethionine///alpha-Ketomethionine///KMT///2-Ketothiomethylbutyric acid///gamma-Methiol-keto-butyric acid///S-Methyl-alpha-ketobutyric acid///2-Oxo-4-thiomethylbutyric acid///4-Methylthio-2-ketobutyric acid///2-Keto-4-methylthiobutanoic acid///4-(Methylthio)-2-oxobutanoic acid///AC1Q5RHU///AC1L19BD///alpha-Keto-methiolbutyric acid///SCHEMBL126896///CHEBI:33574///CTK5A8242///HMDB01553///4-Methylthio-2-ketobutanoic acid///SXFSQZDSUWACKX-UHFFFAOYSA-N///2-oxo-4-(methylthio)butyric acid///4-(Methylthio)-2-oxobutyric acid///BDBM154571///4-Methylmercapto-2-oxobutyric acid///4-methylsulfanyl-2-oxo-butanoicacid///4-methylsulfanyl-2-oxobutanoic acid///ZINC1532883///4-(methylthio)-2-oxo-butanoic acid///AR-1I1082///Butanoic acid, 4-methylthio-2-oxo-///LMFA01060170///UNII-286060413U///4-methylsulfanyl-2-oxo-butanoic acid///AKOS006222790///Butanoic acid,4-(methylthio)-2-oxo-///Butyric acid, 4-(methylthio)-2-oxo-",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7223316,2467108.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.479076385498047, 1527.682861328125), (50.652763366699219, 1434.7178955078125), (53.003250122070312, 2052.229248046875), (55.018798828125, 6805.3740234375), (60.045356750488281, 3306.79296875), (62.979518890380859, 1908.7659912109375), (65.039588928222656, 75353.875), (66.042892456054688, 2222.84619140625), (67.0550537109375, 2110.1435546875), (70.187881469726562, 1518.298828125), (72.24041748046875, 1534.6478271484375), (79.055091857910156, 3938.57177734375), (81.070648193359375, 7068.07080078125), (85.070114135742188, 1545.0823974609375), (86.006858825683594, 2138.487060546875), (86.261146545410156, 1540.549072265625), (91.054916381835938, 2498.060302734375), (93.034248352050781, 22247.1171875), (93.070808410644531, 14752.99609375), (95.049674987792969, 2938.286865234375), (98.036979675292969, 10747.2509765625), (103.05478668212891, 2685.497802734375), (107.08628082275391, 8675.697265625), (111.04450225830078, 9575.357421875), (120.05323791503906, 1946.1988525390625), (121.02909851074219, 102931.234375), (121.03997802734375, 14249.1611328125), (121.10167694091797, 1845.3599853515625), (122.03247833251953, 3876.127685546875), (144.3758544921875, 1741.834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_FUHQFAMVYDIUKL-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000107676630801,"FUHQFAMVYDIUKL-UHFFFAOYSA-N",31746,{"$nulls":3},"C2H4N4O4",{"$nulls":3},"InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N",{"$nulls":6},148.023254608,"1,1-Diamino-2,2-dinitroethylene","InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N","InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N",0,1,0,536770,"http://pubchem.ncbi.nlm.nih.gov/compound/536770","wikidata","1,1-Diamino-2,2-dinitroethylene///FOX-7///dade///2,2-dinitroethene-1,1-diamine///FOX7///UNII-3B2KYV7C3F///145250-81-3///FUHQFAMVYDIUKL-UHFFFAOYSA-N///ST038194///ZERO/001524///DADNE///AC1LBJB7///dinitroethene-1,1-diamine///3B2KYV7C3F///Ex050///SCHEMBL719016///AC1Q28F7///1,1-diamino-2,2-dinitroethene///2,2-Dinitro-1,1-ethenediamine///AR-1I3445///SBB012622///STK765190///ZINC19324383///2,2-Dinitro-1,1-ethylenediamine #///Ethene-1,1-diamine, 2,2-dinitro-///AKOS005616385///MCULE-7753479372///OR039784///OR221860///TL8001000///3B1-001371",null,31746,{"$nulls":3},"C2H4N4O4",{"$nulls":3},"InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N",{"$nulls":6},148.023254608,"1,1-Diamino-2,2-dinitroethylene","InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N","InChI=1S/C2H4N4O4/c3-1(4)2(5(7)8)6(9)10/h3-4H2","FUHQFAMVYDIUKL-UHFFFAOYSA-N",0,1,0,536770,"http://pubchem.ncbi.nlm.nih.gov/compound/536770","wikidata","1,1-Diamino-2,2-dinitroethylene///FOX-7///dade///2,2-dinitroethene-1,1-diamine///FOX7///UNII-3B2KYV7C3F///145250-81-3///FUHQFAMVYDIUKL-UHFFFAOYSA-N///ST038194///ZERO/001524///DADNE///AC1LBJB7///dinitroethene-1,1-diamine///3B2KYV7C3F///Ex050///SCHEMBL719016///AC1Q28F7///1,1-diamino-2,2-dinitroethene///2,2-Dinitro-1,1-ethenediamine///AR-1I3445///SBB012622///STK765190///ZINC19324383///2,2-Dinitro-1,1-ethylenediamine #///Ethene-1,1-diamine, 2,2-dinitro-///AKOS005616385///MCULE-7753479372///OR039784///OR221860///TL8001000///3B1-001371",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7223316,2467108.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.479076385498047, 1527.682861328125), (50.652763366699219, 1434.7178955078125), (53.003250122070312, 2052.229248046875), (55.018798828125, 6805.3740234375), (60.045356750488281, 3306.79296875), (62.979518890380859, 1908.7659912109375), (65.039588928222656, 75353.875), (66.042892456054688, 2222.84619140625), (67.0550537109375, 2110.1435546875), (70.187881469726562, 1518.298828125), (72.24041748046875, 1534.6478271484375), (79.055091857910156, 3938.57177734375), (81.070648193359375, 7068.07080078125), (85.070114135742188, 1545.0823974609375), (86.006858825683594, 2138.487060546875), (86.261146545410156, 1540.549072265625), (91.054916381835938, 2498.060302734375), (93.034248352050781, 22247.1171875), (93.070808410644531, 14752.99609375), (95.049674987792969, 2938.286865234375), (98.036979675292969, 10747.2509765625), (103.05478668212891, 2685.497802734375), (107.08628082275391, 8675.697265625), (111.04450225830078, 9575.357421875), (120.05323791503906, 1946.1988525390625), (121.02909851074219, 102931.234375), (121.03997802734375, 14249.1611328125), (121.10167694091797, 1845.3599853515625), (122.03247833251953, 3876.127685546875), (144.3758544921875, 1741.834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RIYPSXBGLXRZNJ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.96794015363E-4,"RIYPSXBGLXRZNJ-UHFFFAOYSA-N",107039,{"$nulls":3},"C3H8FO2P",{"$nulls":3},"InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",{"$nulls":6},126.024594346,"Ethyl methylphosphonofluoridate","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",0,1,0,160541,"http://pubchem.ncbi.nlm.nih.gov/compound/160541","wikidata","Ethyl methylphosphonofluoridate///Phoshonofluoridic acid, methyl-, ethyl ester///673-97-2///AC1L4NSX///AC1Q4OW0///Ethyl methyl phosphonofluoridate///SCHEMBL4811097///Methylethoxyfluorophosphine oxide///o-ethyl methylphosphonofluoridate///CTK5C6119///Ethyl methylphosphonofluoridoate #///RIYPSXBGLXRZNJ-UHFFFAOYSA-N///AR-1I9803///AR-1I9804///1-[fluoro(methyl)phosphoryl]oxyethane///AKOS006275979///OR325060///Phosphonofluoridic acid, methyl-, ethyl ester///Phosphonofluoridicacid, P-methyl-, ethyl ester///METHYLPHOSPHONIC ACID ETHYL ESTER FLUORIDE///Phosphonofluoridic acid, P-methyl-, ethyl ester///Methylphoshonic acid, fluoroanhydride-, ethyl ester",null,107039,{"$nulls":3},"C3H8FO2P",{"$nulls":3},"InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",{"$nulls":6},126.024594346,"Ethyl methylphosphonofluoridate","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",0,1,0,160541,"http://pubchem.ncbi.nlm.nih.gov/compound/160541","wikidata","Ethyl methylphosphonofluoridate///Phoshonofluoridic acid, methyl-, ethyl ester///673-97-2///AC1L4NSX///AC1Q4OW0///Ethyl methyl phosphonofluoridate///SCHEMBL4811097///Methylethoxyfluorophosphine oxide///o-ethyl methylphosphonofluoridate///CTK5C6119///Ethyl methylphosphonofluoridoate #///RIYPSXBGLXRZNJ-UHFFFAOYSA-N///AR-1I9803///AR-1I9804///1-[fluoro(methyl)phosphoryl]oxyethane///AKOS006275979///OR325060///Phosphonofluoridic acid, methyl-, ethyl ester///Phosphonofluoridicacid, P-methyl-, ethyl ester///METHYLPHOSPHONIC ACID ETHYL ESTER FLUORIDE///Phosphonofluoridic acid, P-methyl-, ethyl ester///Methylphoshonic acid, fluoroanhydride-, ethyl ester",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7223316,2467108.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.479076385498047, 1527.682861328125), (50.652763366699219, 1434.7178955078125), (53.003250122070312, 2052.229248046875), (55.018798828125, 6805.3740234375), (60.045356750488281, 3306.79296875), (62.979518890380859, 1908.7659912109375), (65.039588928222656, 75353.875), (66.042892456054688, 2222.84619140625), (67.0550537109375, 2110.1435546875), (70.187881469726562, 1518.298828125), (72.24041748046875, 1534.6478271484375), (79.055091857910156, 3938.57177734375), (81.070648193359375, 7068.07080078125), (85.070114135742188, 1545.0823974609375), (86.006858825683594, 2138.487060546875), (86.261146545410156, 1540.549072265625), (91.054916381835938, 2498.060302734375), (93.034248352050781, 22247.1171875), (93.070808410644531, 14752.99609375), (95.049674987792969, 2938.286865234375), (98.036979675292969, 10747.2509765625), (103.05478668212891, 2685.497802734375), (107.08628082275391, 8675.697265625), (111.04450225830078, 9575.357421875), (120.05323791503906, 1946.1988525390625), (121.02909851074219, 102931.234375), (121.03997802734375, 14249.1611328125), (121.10167694091797, 1845.3599853515625), (122.03247833251953, 3876.127685546875), (144.3758544921875, 1741.834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KBPBOWBQRUXMFV-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.89792129548E-4,"KBPBOWBQRUXMFV-UHFFFAOYSA-N",59822,{"$nulls":3},"C5H6N2S","HMDB33152","http://www.hmdb.ca/metabolites/HMDB33152",null,"InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",{"$nulls":6},126.025169192,"2-(Methylthio)pyrazine","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",0,1,0,519907,"http://pubchem.ncbi.nlm.nih.gov/compound/519907","hmdb","2-(Methylthio)pyrazine///2-Methylthiopyrazine///21948-70-9///Pyrazine, (methylthio)-///Methyl pyrazinyl sulfide///2-(Methylsulfanyl)pyrazine///(Methylthio)pyrazine///2-methylsulfanylpyrazine///Pyrazinyl methyl sulfide///2-Methylsulfanyl-pyrazine///Pyrazine, 2-(methylthio)-///UNII-R1C97E3A4F///KBPBOWBQRUXMFV-UHFFFAOYSA-N///ST51016189///ZINC00156980///2-methylthio pyrazine///PubChem8604///pyrazinylmethyl sulfide///AC1LATAZ///ACMC-1CBWJ///2-(methylmercapto)pyrazine///DSSTox_CID_27491///DSSTox_RID_82379///DSSTox_GSID_47491///KSC497E2P///CHEMBL94743///W323101_ALDRICH///R1C97E3A4F///SCHEMBL1617422///Jsp004457///CTK3J7227///ZINC156980///ACT01756///Tox21_302534///ANW-24636///CM0172///AKOS006221647///AM84779///MCULE-8176474573///TRA-0183728///NCGC00256645-01///AJ-13930///AK-41535///AN-17895///BR-41535///CJ-01567///HE000458///KB-66992///L313///ZB006497///CAS-21948-70-9///DB-045731///ST2404506///TR-010293///FT-0608839///M1821///S-1938///A815774///I09-0076///Q-100274",null,59822,{"$nulls":3},"C5H6N2S","HMDB33152","http://www.hmdb.ca/metabolites/HMDB33152",null,"InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",{"$nulls":6},126.025169192,"2-(Methylthio)pyrazine","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",0,1,0,519907,"http://pubchem.ncbi.nlm.nih.gov/compound/519907","hmdb","2-(Methylthio)pyrazine///2-Methylthiopyrazine///21948-70-9///Pyrazine, (methylthio)-///Methyl pyrazinyl sulfide///2-(Methylsulfanyl)pyrazine///(Methylthio)pyrazine///2-methylsulfanylpyrazine///Pyrazinyl methyl sulfide///2-Methylsulfanyl-pyrazine///Pyrazine, 2-(methylthio)-///UNII-R1C97E3A4F///KBPBOWBQRUXMFV-UHFFFAOYSA-N///ST51016189///ZINC00156980///2-methylthio pyrazine///PubChem8604///pyrazinylmethyl sulfide///AC1LATAZ///ACMC-1CBWJ///2-(methylmercapto)pyrazine///DSSTox_CID_27491///DSSTox_RID_82379///DSSTox_GSID_47491///KSC497E2P///CHEMBL94743///W323101_ALDRICH///R1C97E3A4F///SCHEMBL1617422///Jsp004457///CTK3J7227///ZINC156980///ACT01756///Tox21_302534///ANW-24636///CM0172///AKOS006221647///AM84779///MCULE-8176474573///TRA-0183728///NCGC00256645-01///AJ-13930///AK-41535///AN-17895///BR-41535///CJ-01567///HE000458///KB-66992///L313///ZB006497///CAS-21948-70-9///DB-045731///ST2404506///TR-010293///FT-0608839///M1821///S-1938///A815774///I09-0076///Q-100274",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7223316,2467108.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.479076385498047, 1527.682861328125), (50.652763366699219, 1434.7178955078125), (53.003250122070312, 2052.229248046875), (55.018798828125, 6805.3740234375), (60.045356750488281, 3306.79296875), (62.979518890380859, 1908.7659912109375), (65.039588928222656, 75353.875), (66.042892456054688, 2222.84619140625), (67.0550537109375, 2110.1435546875), (70.187881469726562, 1518.298828125), (72.24041748046875, 1534.6478271484375), (79.055091857910156, 3938.57177734375), (81.070648193359375, 7068.07080078125), (85.070114135742188, 1545.0823974609375), (86.006858825683594, 2138.487060546875), (86.261146545410156, 1540.549072265625), (91.054916381835938, 2498.060302734375), (93.034248352050781, 22247.1171875), (93.070808410644531, 14752.99609375), (95.049674987792969, 2938.286865234375), (98.036979675292969, 10747.2509765625), (103.05478668212891, 2685.497802734375), (107.08628082275391, 8675.697265625), (111.04450225830078, 9575.357421875), (120.05323791503906, 1946.1988525390625), (121.02909851074219, 102931.234375), (121.03997802734375, 14249.1611328125), (121.10167694091797, 1845.3599853515625), (122.03247833251953, 3876.127685546875), (144.3758544921875, 1741.834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VQFGDOHENLRPFB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000174096357419,"VQFGDOHENLRPFB-UHFFFAOYSA-N",129889,{"$nulls":3},"C5H6N2S","HMDB36186","http://www.hmdb.ca/metabolites/HMDB36186",null,"InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N",{"$nulls":6},126.025169192,"2-Mercaptomethylpyrazine","InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N","InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N",0,1,0,62145,"http://pubchem.ncbi.nlm.nih.gov/compound/62145","hmdb","2-Mercaptomethylpyrazine///59021-02-2///pyrazin-2-ylmethanethiol///Pyrazinemethanethiol///2-Pyrazinemethanethiol///Pyrazinylmethyl mercaptan///UNII-CUV3XV379F///BRN 0878425///Pyrazine, 2-mercaptomethyl-///FEMA No. 3299///2-(mercaptomethyl)pyrazine///2-pyrazinylmethanethiol///AC1L1WKM///CUV3XV379F///MERCAPTOMETHYL PYRAZINE///SCHEMBL1325918///CTK1G9452///ZINC8100931///QC-277///ZINC08100931///AKOS006271823///AK341939///AN-39667///HE029129///HE287891///HE357013///R549///KB-173424///LS-127616///TC-020280///FT-0655797///A832113///I14-1049",null,129889,{"$nulls":3},"C5H6N2S","HMDB36186","http://www.hmdb.ca/metabolites/HMDB36186",null,"InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N",{"$nulls":6},126.025169192,"2-Mercaptomethylpyrazine","InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N","InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2","VQFGDOHENLRPFB-UHFFFAOYSA-N",0,1,0,62145,"http://pubchem.ncbi.nlm.nih.gov/compound/62145","hmdb","2-Mercaptomethylpyrazine///59021-02-2///pyrazin-2-ylmethanethiol///Pyrazinemethanethiol///2-Pyrazinemethanethiol///Pyrazinylmethyl mercaptan///UNII-CUV3XV379F///BRN 0878425///Pyrazine, 2-mercaptomethyl-///FEMA No. 3299///2-(mercaptomethyl)pyrazine///2-pyrazinylmethanethiol///AC1L1WKM///CUV3XV379F///MERCAPTOMETHYL PYRAZINE///SCHEMBL1325918///CTK1G9452///ZINC8100931///QC-277///ZINC08100931///AKOS006271823///AK341939///AN-39667///HE029129///HE287891///HE357013///R549///KB-173424///LS-127616///TC-020280///FT-0655797///A832113///I14-1049",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7223316,2467108.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.479076385498047, 1527.682861328125), (50.652763366699219, 1434.7178955078125), (53.003250122070312, 2052.229248046875), (55.018798828125, 6805.3740234375), (60.045356750488281, 3306.79296875), (62.979518890380859, 1908.7659912109375), (65.039588928222656, 75353.875), (66.042892456054688, 2222.84619140625), (67.0550537109375, 2110.1435546875), (70.187881469726562, 1518.298828125), (72.24041748046875, 1534.6478271484375), (79.055091857910156, 3938.57177734375), (81.070648193359375, 7068.07080078125), (85.070114135742188, 1545.0823974609375), (86.006858825683594, 2138.487060546875), (86.261146545410156, 1540.549072265625), (91.054916381835938, 2498.060302734375), (93.034248352050781, 22247.1171875), (93.070808410644531, 14752.99609375), (95.049674987792969, 2938.286865234375), (98.036979675292969, 10747.2509765625), (103.05478668212891, 2685.497802734375), (107.08628082275391, 8675.697265625), (111.04450225830078, 9575.357421875), (120.05323791503906, 1946.1988525390625), (121.02909851074219, 102931.234375), (121.03997802734375, 14249.1611328125), (121.10167694091797, 1845.3599853515625), (122.03247833251953, 3876.127685546875), (144.3758544921875, 1741.834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DLEGDLSLRSOURQ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.82234486467e-06,"d":"1.82E-06"},"DLEGDLSLRSOURQ-UHFFFAOYSA-N",23075,{"$nulls":3},"C4H5F3O",{"$nulls":3},"InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",{"$nulls":6},126.02924944,"FLUROXENE","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",0,1,0,9844,"http://pubchem.ncbi.nlm.nih.gov/compound/9844","wikidata","FLUROXENE///2,2,2-Trifluoroethyl vinyl ether///406-90-6///(2,2,2-Trifluoroethoxy)ethene///Fluoromar///Flurossene [DCIT]///Fluroxenum [INN-Latin]///Ethene, (2,2,2-trifluoroethoxy)-///Fluroxeno [INN-Spanish]///UNII-FO7JHA3G03///C4H5F3O///2-ethenoxy-1,1,1-trifluoroethane///Fluroxene [Anaesthetics, volatile]///EINECS 206-977-1///Ether, 2,2,2-trifluoroethyl vinyl///BRN 1745876///Flurossene///Fluroxenum///Fluroxeno///Fluoromar (TN)///Fluroxene (USAN)///ACMC-1AFWH///Fluroxene [USAN:INN]///AC1L1TYA///Fluroxene [USAN:INN:NF]///FO7JHA3G03///SCHEMBL60167///AC1Q4K88///CHEMBL141446///CTK4I3570///(2,2,2-Trifluoroethoxy)ethylene///DLEGDLSLRSOURQ-UHFFFAOYSA-N///HMS3264D10///KST-1A4827///Pharmakon1600-01506162///2,2,2-trifluoro-1-vinyloxyethane///Ethene,(2,2,2-trifluoroethoxy)-///HY-B1163///ZINC2040641///AR-1A1815///NSC760364///PC4526///SBB085620///ZINC02040641///AKOS009159362///2,2,2-TRIFLUOROETHYLVINYLETHER///CCG-213622///CS-4763///NSC-760364///2-ethenoxy-1,1,1-tris(fluoranyl)ethane///CJ-32404///KB-16190///LS-67893///OR022963///OR168230///TC-171524///FT-0609045///X2021///D04237///A825240///I14-90534",null,23075,{"$nulls":3},"C4H5F3O",{"$nulls":3},"InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",{"$nulls":6},126.02924944,"FLUROXENE","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",0,1,0,9844,"http://pubchem.ncbi.nlm.nih.gov/compound/9844","wikidata","FLUROXENE///2,2,2-Trifluoroethyl vinyl ether///406-90-6///(2,2,2-Trifluoroethoxy)ethene///Fluoromar///Flurossene [DCIT]///Fluroxenum [INN-Latin]///Ethene, (2,2,2-trifluoroethoxy)-///Fluroxeno [INN-Spanish]///UNII-FO7JHA3G03///C4H5F3O///2-ethenoxy-1,1,1-trifluoroethane///Fluroxene [Anaesthetics, volatile]///EINECS 206-977-1///Ether, 2,2,2-trifluoroethyl vinyl///BRN 1745876///Flurossene///Fluroxenum///Fluroxeno///Fluoromar (TN)///Fluroxene (USAN)///ACMC-1AFWH///Fluroxene [USAN:INN]///AC1L1TYA///Fluroxene [USAN:INN:NF]///FO7JHA3G03///SCHEMBL60167///AC1Q4K88///CHEMBL141446///CTK4I3570///(2,2,2-Trifluoroethoxy)ethylene///DLEGDLSLRSOURQ-UHFFFAOYSA-N///HMS3264D10///KST-1A4827///Pharmakon1600-01506162///2,2,2-trifluoro-1-vinyloxyethane///Ethene,(2,2,2-trifluoroethoxy)-///HY-B1163///ZINC2040641///AR-1A1815///NSC760364///PC4526///SBB085620///ZINC02040641///AKOS009159362///2,2,2-TRIFLUOROETHYLVINYLETHER///CCG-213622///CS-4763///NSC-760364///2-ethenoxy-1,1,1-tris(fluoranyl)ethane///CJ-32404///KB-16190///LS-67893///OR022963///OR168230///TC-171524///FT-0609045///X2021///D04237///A825240///I14-90534",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7223316,2467108.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.479076385498047, 1527.682861328125), (50.652763366699219, 1434.7178955078125), (53.003250122070312, 2052.229248046875), (55.018798828125, 6805.3740234375), (60.045356750488281, 3306.79296875), (62.979518890380859, 1908.7659912109375), (65.039588928222656, 75353.875), (66.042892456054688, 2222.84619140625), (67.0550537109375, 2110.1435546875), (70.187881469726562, 1518.298828125), (72.24041748046875, 1534.6478271484375), (79.055091857910156, 3938.57177734375), (81.070648193359375, 7068.07080078125), (85.070114135742188, 1545.0823974609375), (86.006858825683594, 2138.487060546875), (86.261146545410156, 1540.549072265625), (91.054916381835938, 2498.060302734375), (93.034248352050781, 22247.1171875), (93.070808410644531, 14752.99609375), (95.049674987792969, 2938.286865234375), (98.036979675292969, 10747.2509765625), (103.05478668212891, 2685.497802734375), (107.08628082275391, 8675.697265625), (111.04450225830078, 9575.357421875), (120.05323791503906, 1946.1988525390625), (121.02909851074219, 102931.234375), (121.03997802734375, 14249.1611328125), (121.10167694091797, 1845.3599853515625), (122.03247833251953, 3876.127685546875), (144.3758544921875, 1741.834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RFTMILUWMDIPHH-NSCUHMNNSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0147032939516,"RFTMILUWMDIPHH-NSCUHMNNSA-N",106315,{"$nulls":3},"C6H6O3","HMDB32651","http://www.hmdb.ca/metabolites/HMDB32651",null,"InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",{"$nulls":6},126.031694052,"3-Hexenal,2,5-dioxo-","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3","RFTMILUWMDIPHH-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",0,1,0,13433797,"http://pubchem.ncbi.nlm.nih.gov/compound/13433797","hmdb","3-Hexenal,2,5-dioxo-///2,5-Dioxo-3-hexenal///ZINC15121707///AKOS022633191",null,106315,{"$nulls":3},"C6H6O3","HMDB32651","http://www.hmdb.ca/metabolites/HMDB32651",null,"InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",{"$nulls":6},126.031694052,"3-Hexenal,2,5-dioxo-","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3","RFTMILUWMDIPHH-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",0,1,0,13433797,"http://pubchem.ncbi.nlm.nih.gov/compound/13433797","hmdb","3-Hexenal,2,5-dioxo-///2,5-Dioxo-3-hexenal///ZINC15121707///AKOS022633191",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
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","C6H6O3","HMDB30776","http://www.hmdb.ca/metabolites/HMDB30776",null,"InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N",null,"C11918","http://www.genome.jp/dbget-bin/www_bget?C11918",null,null,"CPD-15508",126.031694052,"MALTOL","InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N",0,1,0,8369,"http://pubchem.ncbi.nlm.nih.gov/compound/8369","chebi///wikidata///metacyc///hmdb","MALTOL///3-Hydroxy-2-methyl-4-pyrone///118-71-8///3-Hydroxy-2-methyl-4H-pyran-4-one///Larixinic acid///Palatone///Talmon///Vetol///Larixic acid///Corps praline///2-Methyl pyromeconic acid///4H-Pyran-4-one, 3-hydroxy-2-methyl-///3-Hydroxy-2-methyl-pyran-4-one///2-Methyl-3-hydroxy-4-pyrone///Maltol (natural)///2-Methyl-3-hydroxypyrone///Veltol///2-Methylpyromeconic acid///3-hydroxy-2-methylpyran-4-one///3-Hydroxy-2-methylpyrone///2-Methyl-3-oxy-gamma-pyrone///3-Hydroxy-2-methyl-4-pyranone///3-Hydroxy-2-methyl-gamma-pyrone///NSC2829///NSC 2829///3-Hydroxy-2-methyl-.gamma.-pyrone///UNII-3A9RD92BS4///FEMA No. 2656///CCRIS 3467///2-methyl-3-hydroxy-4-pyranone///CHEBI:69438///3-Hydroxy-2-methyl-1,4-pyrone///XPCTZQVDEJYUGT-UHFFFAOYSA-N///EINECS 204-271-8///BRN 0112169///AI3-18547///DSSTox_CID_5523///DSSTox_RID_77818///DSSTox_GSID_25523///WLN: T6O DVJ B1 CQ///CAS-118-71-8///SMR000059093///Methylmaltol///Maltol solution///Maltol FCC IV///Spectrum_001419///ACMC-1BSCT///SpecPlus_000443///AC1L1QUQ///Spectrum2_001795",null,142752,"CHEBI:69438","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69438","A natural product found in Cordyceps sinensis. ","C6H6O3","HMDB30776","http://www.hmdb.ca/metabolites/HMDB30776",null,"InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N",null,"C11918","http://www.genome.jp/dbget-bin/www_bget?C11918",null,null,"CPD-15508",126.031694052,"MALTOL","InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N",0,1,0,8369,"http://pubchem.ncbi.nlm.nih.gov/compound/8369","chebi///wikidata///metacyc///hmdb","MALTOL///3-Hydroxy-2-methyl-4-pyrone///118-71-8///3-Hydroxy-2-methyl-4H-pyran-4-one///Larixinic acid///Palatone///Talmon///Vetol///Larixic acid///Corps praline///2-Methyl pyromeconic acid///4H-Pyran-4-one, 3-hydroxy-2-methyl-///3-Hydroxy-2-methyl-pyran-4-one///2-Methyl-3-hydroxy-4-pyrone///Maltol (natural)///2-Methyl-3-hydroxypyrone///Veltol///2-Methylpyromeconic acid///3-hydroxy-2-methylpyran-4-one///3-Hydroxy-2-methylpyrone///2-Methyl-3-oxy-gamma-pyrone///3-Hydroxy-2-methyl-4-pyranone///3-Hydroxy-2-methyl-gamma-pyrone///NSC2829///NSC 2829///3-Hydroxy-2-methyl-.gamma.-pyrone///UNII-3A9RD92BS4///FEMA No. 2656///CCRIS 3467///2-methyl-3-hydroxy-4-pyranone///CHEBI:69438///3-Hydroxy-2-methyl-1,4-pyrone///XPCTZQVDEJYUGT-UHFFFAOYSA-N///EINECS 204-271-8///BRN 0112169///AI3-18547///DSSTox_CID_5523///DSSTox_RID_77818///DSSTox_GSID_25523///WLN: T6O DVJ B1 CQ///CAS-118-71-8///SMR000059093///Methylmaltol///Maltol solution///Maltol FCC IV///Spectrum_001419///ACMC-1BSCT///SpecPlus_000443///AC1L1QUQ///Spectrum2_001795",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7223316,2467108.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.479076385498047, 1527.682861328125), (50.652763366699219, 1434.7178955078125), (53.003250122070312, 2052.229248046875), (55.018798828125, 6805.3740234375), (60.045356750488281, 3306.79296875), (62.979518890380859, 1908.7659912109375), (65.039588928222656, 75353.875), (66.042892456054688, 2222.84619140625), (67.0550537109375, 2110.1435546875), (70.187881469726562, 1518.298828125), (72.24041748046875, 1534.6478271484375), (79.055091857910156, 3938.57177734375), (81.070648193359375, 7068.07080078125), (85.070114135742188, 1545.0823974609375), (86.006858825683594, 2138.487060546875), (86.261146545410156, 1540.549072265625), (91.054916381835938, 2498.060302734375), (93.034248352050781, 22247.1171875), (93.070808410644531, 14752.99609375), (95.049674987792969, 2938.286865234375), (98.036979675292969, 10747.2509765625), (103.05478668212891, 2685.497802734375), (107.08628082275391, 8675.697265625), (111.04450225830078, 9575.357421875), (120.05323791503906, 1946.1988525390625), (121.02909851074219, 102931.234375), (121.03997802734375, 14249.1611328125), (121.10167694091797, 1845.3599853515625), (122.03247833251953, 3876.127685546875), (144.3758544921875, 1741.834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NSYSSMYQPLSPOD-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0102558725401,"NSYSSMYQPLSPOD-UHFFFAOYSA-N",83665,"CHEBI:16458///CHEBI:57778","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16458///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57778","Conjugate base of triacetate lactone arising from deprotonation of the 4-hydroxy group; major species at pH 7.3.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",null,"C02752","http://www.genome.jp/dbget-bin/www_bget?C02752",null,null,"CPD-6862",126.031694052,"4-Hydroxy-6-methyl-2-pyrone","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",0,1,0,54675757,"http://pubchem.ncbi.nlm.nih.gov/compound/54675757","chebi///wikidata///metacyc","4-Hydroxy-6-methyl-2-pyrone///675-10-5///2-Hydroxy-6-methyl-4H-pyran-4-one///4-Hydroxy-6-methyl-2H-pyran-2-one///4-hydroxy-6-methylpyran-2-one///Triacetate lactone///70254-61-4///Triacetic acid lactone///2H-PYRAN-2-ONE, 4-HYDROXY-6-METHYL-///6-methyl-4-hydroxy-2-pyrone///6-Methyl-4-hydroxypyron-(2)///CHEMBL54907///CCRIS 3600///2-hydroxy-6-methylpyran-4-one///4-Hydroxy-6-methylpyran-4-one///CHEBI:16458///NSYSSMYQPLSPOD-UHFFFAOYSA-N///EINECS 211-619-2///NSC 34625///3,5-Dihydroxysorbic acid delta-lactone///BRN 0113815///PubChem9569///Spectrum_001904///SpecPlus_000816///Spectrum2_001978///Spectrum3_001720///Spectrum4_001907///Spectrum5_000594///4-hydroxy-6-methylpyrone///6-methyl-4-hydroxypyrone///ACMC-1BI0S///4-hydroxy-6-methyl-pyrone///4-hydroxy-6-methylpyranone///UNII-S1S883S4EE///4-hydroxy-6-methyl pyranone///BSPBio_003340///H43415_ALDRICH///KBioGR_002500///KBioSS_002438///KSC356A1J///DivK1c_006912///SCHEMBL320025///SCHEMBL918518///SPECTRUM1600759///SPBio_002135///S1S883S4EE///4-hydroxy-6-methyl pyr-2-one///4-Hydroxy-6-Methyl-a-pyrone;///6-Methyl-4-hydroxypyran-2-one///55850_FLUKA",null,83665,"CHEBI:16458///CHEBI:57778","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16458///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57778","Conjugate base of triacetate lactone arising from deprotonation of the 4-hydroxy group; major species at pH 7.3.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",null,"C02752","http://www.genome.jp/dbget-bin/www_bget?C02752",null,null,"CPD-6862",126.031694052,"4-Hydroxy-6-methyl-2-pyrone","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",0,1,0,54675757,"http://pubchem.ncbi.nlm.nih.gov/compound/54675757","chebi///wikidata///metacyc","4-Hydroxy-6-methyl-2-pyrone///675-10-5///2-Hydroxy-6-methyl-4H-pyran-4-one///4-Hydroxy-6-methyl-2H-pyran-2-one///4-hydroxy-6-methylpyran-2-one///Triacetate lactone///70254-61-4///Triacetic acid lactone///2H-PYRAN-2-ONE, 4-HYDROXY-6-METHYL-///6-methyl-4-hydroxy-2-pyrone///6-Methyl-4-hydroxypyron-(2)///CHEMBL54907///CCRIS 3600///2-hydroxy-6-methylpyran-4-one///4-Hydroxy-6-methylpyran-4-one///CHEBI:16458///NSYSSMYQPLSPOD-UHFFFAOYSA-N///EINECS 211-619-2///NSC 34625///3,5-Dihydroxysorbic acid delta-lactone///BRN 0113815///PubChem9569///Spectrum_001904///SpecPlus_000816///Spectrum2_001978///Spectrum3_001720///Spectrum4_001907///Spectrum5_000594///4-hydroxy-6-methylpyrone///6-methyl-4-hydroxypyrone///ACMC-1BI0S///4-hydroxy-6-methyl-pyrone///4-hydroxy-6-methylpyranone///UNII-S1S883S4EE///4-hydroxy-6-methyl pyranone///BSPBio_003340///H43415_ALDRICH///KBioGR_002500///KBioSS_002438///KSC356A1J///DivK1c_006912///SCHEMBL320025///SCHEMBL918518///SPECTRUM1600759///SPBio_002135///S1S883S4EE///4-hydroxy-6-methyl pyr-2-one///4-Hydroxy-6-Methyl-a-pyrone;///6-Methyl-4-hydroxypyran-2-one///55850_FLUKA",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7223316,2467108.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.479076385498047, 1527.682861328125), (50.652763366699219, 1434.7178955078125), (53.003250122070312, 2052.229248046875), (55.018798828125, 6805.3740234375), (60.045356750488281, 3306.79296875), (62.979518890380859, 1908.7659912109375), (65.039588928222656, 75353.875), (66.042892456054688, 2222.84619140625), (67.0550537109375, 2110.1435546875), (70.187881469726562, 1518.298828125), (72.24041748046875, 1534.6478271484375), (79.055091857910156, 3938.57177734375), (81.070648193359375, 7068.07080078125), (85.070114135742188, 1545.0823974609375), (86.006858825683594, 2138.487060546875), (86.261146545410156, 1540.549072265625), (91.054916381835938, 2498.060302734375), (93.034248352050781, 22247.1171875), (93.070808410644531, 14752.99609375), (95.049674987792969, 2938.286865234375), (98.036979675292969, 10747.2509765625), (103.05478668212891, 2685.497802734375), (107.08628082275391, 8675.697265625), (111.04450225830078, 9575.357421875), (120.05323791503906, 1946.1988525390625), (121.02909851074219, 102931.234375), (121.03997802734375, 14249.1611328125), (121.10167694091797, 1845.3599853515625), (122.03247833251953, 3876.127685546875), (144.3758544921875, 1741.834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MFGALGYVFGDXIX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00769483526483,"MFGALGYVFGDXIX-UHFFFAOYSA-N",189875,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",0,0,0,{"$nulls":5},189875,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",0,0,0,{"$nulls":5},349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
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Oxidation Base 32///fouramine base ap///Benzenetriol///C.I. 76515///1,2,3-Trihydroxybenzen///Benzene, 1,2,3-trihydroxy-///2,3-Dihydroxyphenol///CI Oxidation Base 32///NSC 5035///UNII-01Y4A2QXY0///CCRIS 1940///CHEMBL307145///HSDB 794///CHEBI:16164///1,2,3-Trihydroxybenzen [Czech]///WQGWDDDVZFFDIG-UHFFFAOYSA-N///1,2,3-TRIHYDROXY-BENZENE///EINECS 201-762-9///BRN 0907431///NCGC00091507-01///CI 76515///AI3-00709///DSSTox_CID_5983///DSSTox_RID_77980///DSSTox_GSID_25983///35296-77-6///1,2,3-Trihydroxybenzen (CZECH)///2,2',2\"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]///CAS-87-66-1///GMN///PYG///Pyrogallol polymer///Pyrogallol [NF]///Pyrogallol solution///1,3-Benzenetriol///PYROP///Pyrogallol [NF X]///1,3-Trihydroxybenzen///1,3-Trihydroxybenzene",null,136231,"CHEBI:16164","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16164","A  benzenetriol carrying hydroxy groups at positions 1, 2 and 3.","C6H6O3","HMDB13674","http://www.hmdb.ca/metabolites/HMDB13674",null,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",null,"C01108","http://www.genome.jp/dbget-bin/www_bget?C01108",null,null,"PYROGALLOL",126.031694052,"pyrogallol","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",0,1,0,1057,"http://pubchem.ncbi.nlm.nih.gov/compound/1057","chebi///wikidata///metacyc///hmdb","pyrogallol///benzene-1,2,3-triol///1,2,3-trihydroxybenzene///pyrogallic acid///87-66-1///1,2,3-benzenetriol///Fouramine Brown AP///fourrine PG///fourrine 85///Pyro///Piral///C.I. Oxidation Base 32///fouramine base ap///Benzenetriol///C.I. 76515///1,2,3-Trihydroxybenzen///Benzene, 1,2,3-trihydroxy-///2,3-Dihydroxyphenol///CI Oxidation Base 32///NSC 5035///UNII-01Y4A2QXY0///CCRIS 1940///CHEMBL307145///HSDB 794///CHEBI:16164///1,2,3-Trihydroxybenzen [Czech]///WQGWDDDVZFFDIG-UHFFFAOYSA-N///1,2,3-TRIHYDROXY-BENZENE///EINECS 201-762-9///BRN 0907431///NCGC00091507-01///CI 76515///AI3-00709///DSSTox_CID_5983///DSSTox_RID_77980///DSSTox_GSID_25983///35296-77-6///1,2,3-Trihydroxybenzen (CZECH)///2,2',2\"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]///CAS-87-66-1///GMN///PYG///Pyrogallol polymer///Pyrogallol [NF]///Pyrogallol solution///1,3-Benzenetriol///PYROP///Pyrogallol [NF X]///1,3-Trihydroxybenzen///1,3-Trihydroxybenzene",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
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(81.070648193359375, 7068.07080078125), (85.070114135742188, 1545.0823974609375), (86.006858825683594, 2138.487060546875), (86.261146545410156, 1540.549072265625), (91.054916381835938, 2498.060302734375), (93.034248352050781, 22247.1171875), (93.070808410644531, 14752.99609375), (95.049674987792969, 2938.286865234375), (98.036979675292969, 10747.2509765625), (103.05478668212891, 2685.497802734375), (107.08628082275391, 8675.697265625), (111.04450225830078, 9575.357421875), (120.05323791503906, 1946.1988525390625), (121.02909851074219, 102931.234375), (121.03997802734375, 14249.1611328125), (121.10167694091797, 1845.3599853515625), (122.03247833251953, 3876.127685546875), (144.3758544921875, 1741.834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GGNQRNBDZQJCCN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0196547913069,"GGNQRNBDZQJCCN-UHFFFAOYSA-N",34729,"CHEBI:16971","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16971","A benzenetriol carrying hydroxy groups at positions 1, 2 and 4.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",null,"C02814","http://www.genome.jp/dbget-bin/www_bget?C02814",null,null,"CPD-8130",126.031694052,"1,2,4-BENZENETRIOL","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",0,1,0,10787,"http://pubchem.ncbi.nlm.nih.gov/compound/10787","chebi///wikidata///metacyc","1,2,4-BENZENETRIOL///1,2,4-Trihydroxybenzene///Benzene-1,2,4-triol///Hydroxyhydroquinone///533-73-3///Hydroxyquinol///Oxyhydroquinone///2,5-Dihydroxyphenol///4-Hydroxycatechol///1,3,4-Benzenetriol///Hydroquinone, hydroxy-///1,3,4-Trihydroxybenzene///Oxyhydrochinon///Oxyhydrochinon [German]///NSC 2818///CCRIS 2987///CHEBI:16971///GGNQRNBDZQJCCN-UHFFFAOYSA-N///EINECS 208-575-1///BRN 2042863///AI3-19361///1,4-Benzenetriol///Benzene-1,4-triol///1,4-Trihydroxybenzene///monohydroxy hydroquinone///AC1L1VXZ///WLN: QR BQ DQ///bmse000831///1,2,4-trihydroxy benzene///AC1Q78MW///ACMC-1B10C///SCHEMBL33527///2-Hydroxy-1,4-hydroquinone///2-Hydroxy-p-benzohydroquinone///KSC270C4D///UNII-173O8B04RD///173401_ALDRICH///CHEMBL3092389///CTK1H0141///NSC2818///173O8B04RD///ZINC388437///NSC-2818///ANW-31724///c0264///CT-052///ZINC00388437///AKOS015889832///AS00200///TRA0047808///AC-12373///AK164434///AN-45655///CJ-03250///KB-09993///LS-32260///OR000528///P155///SC-17701///SY004215///ZB011514///AB1008679///DB-018727///TR-018878///FT-0606254///ST51051808///8-AMINO-1-NAPHTHOL-3,6-SULPHONIC ACID///C02814///K-9683///4-06-00-07338 (Beilstein Handbook Reference)///Q-200056///2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-5-HYDROXY///InChI=1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9///HQN",null,34729,"CHEBI:16971","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16971","A benzenetriol carrying hydroxy groups at positions 1, 2 and 4.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",null,"C02814","http://www.genome.jp/dbget-bin/www_bget?C02814",null,null,"CPD-8130",126.031694052,"1,2,4-BENZENETRIOL","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",0,1,0,10787,"http://pubchem.ncbi.nlm.nih.gov/compound/10787","chebi///wikidata///metacyc","1,2,4-BENZENETRIOL///1,2,4-Trihydroxybenzene///Benzene-1,2,4-triol///Hydroxyhydroquinone///533-73-3///Hydroxyquinol///Oxyhydroquinone///2,5-Dihydroxyphenol///4-Hydroxycatechol///1,3,4-Benzenetriol///Hydroquinone, hydroxy-///1,3,4-Trihydroxybenzene///Oxyhydrochinon///Oxyhydrochinon [German]///NSC 2818///CCRIS 2987///CHEBI:16971///GGNQRNBDZQJCCN-UHFFFAOYSA-N///EINECS 208-575-1///BRN 2042863///AI3-19361///1,4-Benzenetriol///Benzene-1,4-triol///1,4-Trihydroxybenzene///monohydroxy hydroquinone///AC1L1VXZ///WLN: QR BQ DQ///bmse000831///1,2,4-trihydroxy benzene///AC1Q78MW///ACMC-1B10C///SCHEMBL33527///2-Hydroxy-1,4-hydroquinone///2-Hydroxy-p-benzohydroquinone///KSC270C4D///UNII-173O8B04RD///173401_ALDRICH///CHEMBL3092389///CTK1H0141///NSC2818///173O8B04RD///ZINC388437///NSC-2818///ANW-31724///c0264///CT-052///ZINC00388437///AKOS015889832///AS00200///TRA0047808///AC-12373///AK164434///AN-45655///CJ-03250///KB-09993///LS-32260///OR000528///P155///SC-17701///SY004215///ZB011514///AB1008679///DB-018727///TR-018878///FT-0606254///ST51051808///8-AMINO-1-NAPHTHOL-3,6-SULPHONIC ACID///C02814///K-9683///4-06-00-07338 (Beilstein Handbook Reference)///Q-200056///2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-5-HYDROXY///InChI=1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9///HQN",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7223316,2467108.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.479076385498047, 1527.682861328125), (50.652763366699219, 1434.7178955078125), (53.003250122070312, 2052.229248046875), (55.018798828125, 6805.3740234375), (60.045356750488281, 3306.79296875), (62.979518890380859, 1908.7659912109375), (65.039588928222656, 75353.875), (66.042892456054688, 2222.84619140625), (67.0550537109375, 2110.1435546875), (70.187881469726562, 1518.298828125), (72.24041748046875, 1534.6478271484375), (79.055091857910156, 3938.57177734375), (81.070648193359375, 7068.07080078125), (85.070114135742188, 1545.0823974609375), (86.006858825683594, 2138.487060546875), (86.261146545410156, 1540.549072265625), (91.054916381835938, 2498.060302734375), (93.034248352050781, 22247.1171875), (93.070808410644531, 14752.99609375), (95.049674987792969, 2938.286865234375), (98.036979675292969, 10747.2509765625), (103.05478668212891, 2685.497802734375), (107.08628082275391, 8675.697265625), (111.04450225830078, 9575.357421875), (120.05323791503906, 1946.1988525390625), (121.02909851074219, 102931.234375), (121.03997802734375, 14249.1611328125), (121.10167694091797, 1845.3599853515625), (122.03247833251953, 3876.127685546875), (144.3758544921875, 1741.834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NPMQEIOINVDLMV-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0105643333096,"NPMQEIOINVDLMV-UHFFFAOYSA-N",82727,"CHEBI:76245","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76245","A member of the class of furans that is 5-methyl-2-methylenefuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",{"$nulls":5},"CPD-10205",126.031694052,"4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",0,1,0,17755065,"http://pubchem.ncbi.nlm.nih.gov/compound/17755065","chebi///metacyc","4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one///4-hydroxy-5-methyl-2-methylene-3(2H)-furanone///SCHEMBL15154876///CHEBI:76245///4-hydroxy-5-methyl-2-methylene-3-furanone///C20718",null,82727,"CHEBI:76245","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76245","A member of the class of furans that is 5-methyl-2-methylenefuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",{"$nulls":5},"CPD-10205",126.031694052,"4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",0,1,0,17755065,"http://pubchem.ncbi.nlm.nih.gov/compound/17755065","chebi///metacyc","4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one///4-hydroxy-5-methyl-2-methylene-3(2H)-furanone///SCHEMBL15154876///CHEBI:76245///4-hydroxy-5-methyl-2-methylene-3-furanone///C20718",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7223316,2467108.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.479076385498047, 1527.682861328125), (50.652763366699219, 1434.7178955078125), (53.003250122070312, 2052.229248046875), (55.018798828125, 6805.3740234375), (60.045356750488281, 3306.79296875), (62.979518890380859, 1908.7659912109375), (65.039588928222656, 75353.875), (66.042892456054688, 2222.84619140625), (67.0550537109375, 2110.1435546875), (70.187881469726562, 1518.298828125), (72.24041748046875, 1534.6478271484375), (79.055091857910156, 3938.57177734375), (81.070648193359375, 7068.07080078125), (85.070114135742188, 1545.0823974609375), (86.006858825683594, 2138.487060546875), (86.261146545410156, 1540.549072265625), (91.054916381835938, 2498.060302734375), (93.034248352050781, 22247.1171875), (93.070808410644531, 14752.99609375), (95.049674987792969, 2938.286865234375), (98.036979675292969, 10747.2509765625), (103.05478668212891, 2685.497802734375), (107.08628082275391, 8675.697265625), (111.04450225830078, 9575.357421875), (120.05323791503906, 1946.1988525390625), (121.02909851074219, 102931.234375), (121.03997802734375, 14249.1611328125), (121.10167694091797, 1845.3599853515625), (122.03247833251953, 3876.127685546875), (144.3758544921875, 1741.834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NOEGNKMFWQHSLB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0144488959436,"NOEGNKMFWQHSLB-UHFFFAOYSA-N",82518,"CHEBI:412516","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:412516","A member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo.","C6H6O3","HMDB34355","http://www.hmdb.ca/metabolites/HMDB34355",null,"InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",null,"C11101","http://www.genome.jp/dbget-bin/www_bget?C11101",null,null,"CPD-11572",126.031694052,"5-HYDROXYMETHYLFURFURAL","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",0,1,0,237332,"http://pubchem.ncbi.nlm.nih.gov/compound/237332","chebi///metacyc///hmdb","5-HYDROXYMETHYLFURFURAL///67-47-0///5-Hydroxymethyl-2-furaldehyde///5-(Hydroxymethyl)furfural///5-(hydroxymethyl)furan-2-carbaldehyde///5-(Hydroxymethyl)-2-furaldehyde///Hydroxymethylfurfural///5-(Hydroxymethyl)-2-furfural///5-Oxymethylfurfurole///5-Hydroxymethylfuraldehyde///Hydroxymethylfurfurole///5-Hydroxymethylfuran-2-aldehyde///Hydroxymethylfurfuraldehyde///Hydroxymethylfurfuralaldehyde///2-Hydroxymethyl-5-furfural///5-Hydroxymethylfurfuraldehyde///5-(Hydroxymethyl)-2-furancarbonal///5-(Hydroxymethyl)-2-furfuraldehyde///5-Hydroxymethyl-2-formylfuran///2-Furaldehyde, 5-(hydroxymethyl)-///2-Furancarboxaldehyde, 5-(hydroxymethyl)-///5-Hydroxymethyl-2-furancarboxaldehyde///HMF///5-(Hydroxymethyl)-2-furancarboxaldehyde///5-Hydroxymethyl-2-furfural///5-(Hyddroxymethyl)furfurole///5-HMF///5-HYDROXYMETHYL-FURFURAL///CHEBI:412516///5-(Hydroxymethyl)furan-2-aldehyde///5-Hydroxymethyl-2-furancarbaldehyde///NSC 40738///5-(Hydroxymethyl)furfurole///C6H6O3///CCRIS 3160///NOEGNKMFWQHSLB-UHFFFAOYSA-N///EINECS 200-654-9///MFCD00003234///5-(Hydroxymethyl)furan-2-carboxaldehyde///BRN 0110889///ST056380///DSSTox_CID_10428///DSSTox_RID_78848///DSSTox_GSID_30428///5-hydroxymethyl furfural///5-(HYDROXYMETHYL)FURFURAL,98%///CAS-67-47-0///5-formylfurfuryl alcohol///AC1L5YKE///5-hydroxy methyl furfural",null,82518,"CHEBI:412516","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:412516","A member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo.","C6H6O3","HMDB34355","http://www.hmdb.ca/metabolites/HMDB34355",null,"InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",null,"C11101","http://www.genome.jp/dbget-bin/www_bget?C11101",null,null,"CPD-11572",126.031694052,"5-HYDROXYMETHYLFURFURAL","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",0,1,0,237332,"http://pubchem.ncbi.nlm.nih.gov/compound/237332","chebi///metacyc///hmdb","5-HYDROXYMETHYLFURFURAL///67-47-0///5-Hydroxymethyl-2-furaldehyde///5-(Hydroxymethyl)furfural///5-(hydroxymethyl)furan-2-carbaldehyde///5-(Hydroxymethyl)-2-furaldehyde///Hydroxymethylfurfural///5-(Hydroxymethyl)-2-furfural///5-Oxymethylfurfurole///5-Hydroxymethylfuraldehyde///Hydroxymethylfurfurole///5-Hydroxymethylfuran-2-aldehyde///Hydroxymethylfurfuraldehyde///Hydroxymethylfurfuralaldehyde///2-Hydroxymethyl-5-furfural///5-Hydroxymethylfurfuraldehyde///5-(Hydroxymethyl)-2-furancarbonal///5-(Hydroxymethyl)-2-furfuraldehyde///5-Hydroxymethyl-2-formylfuran///2-Furaldehyde, 5-(hydroxymethyl)-///2-Furancarboxaldehyde, 5-(hydroxymethyl)-///5-Hydroxymethyl-2-furancarboxaldehyde///HMF///5-(Hydroxymethyl)-2-furancarboxaldehyde///5-Hydroxymethyl-2-furfural///5-(Hyddroxymethyl)furfurole///5-HMF///5-HYDROXYMETHYL-FURFURAL///CHEBI:412516///5-(Hydroxymethyl)furan-2-aldehyde///5-Hydroxymethyl-2-furancarbaldehyde///NSC 40738///5-(Hydroxymethyl)furfurole///C6H6O3///CCRIS 3160///NOEGNKMFWQHSLB-UHFFFAOYSA-N///EINECS 200-654-9///MFCD00003234///5-(Hydroxymethyl)furan-2-carboxaldehyde///BRN 0110889///ST056380///DSSTox_CID_10428///DSSTox_RID_78848///DSSTox_GSID_30428///5-hydroxymethyl furfural///5-(HYDROXYMETHYL)FURFURAL,98%///CAS-67-47-0///5-formylfurfuryl alcohol///AC1L5YKE///5-hydroxy methyl furfural",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7223316,2467108.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.479076385498047, 1527.682861328125), (50.652763366699219, 1434.7178955078125), (53.003250122070312, 2052.229248046875), (55.018798828125, 6805.3740234375), (60.045356750488281, 3306.79296875), (62.979518890380859, 1908.7659912109375), (65.039588928222656, 75353.875), (66.042892456054688, 2222.84619140625), (67.0550537109375, 2110.1435546875), (70.187881469726562, 1518.298828125), (72.24041748046875, 1534.6478271484375), (79.055091857910156, 3938.57177734375), (81.070648193359375, 7068.07080078125), (85.070114135742188, 1545.0823974609375), (86.006858825683594, 2138.487060546875), (86.261146545410156, 1540.549072265625), (91.054916381835938, 2498.060302734375), (93.034248352050781, 22247.1171875), (93.070808410644531, 14752.99609375), (95.049674987792969, 2938.286865234375), (98.036979675292969, 10747.2509765625), (103.05478668212891, 2685.497802734375), (107.08628082275391, 8675.697265625), (111.04450225830078, 9575.357421875), (120.05323791503906, 1946.1988525390625), (121.02909851074219, 102931.234375), (121.03997802734375, 14249.1611328125), (121.10167694091797, 1845.3599853515625), (122.03247833251953, 3876.127685546875), (144.3758544921875, 1741.834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HDJLSECJEQSPKW-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00430050940307,"HDJLSECJEQSPKW-UHFFFAOYSA-N",40361,{"$nulls":3},"C6H6O3","HMDB29750","http://www.hmdb.ca/metabolites/HMDB29750",null,"InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Methyl 2-furoate","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",0,1,0,11902,"http://pubchem.ncbi.nlm.nih.gov/compound/11902","hmdb","Methyl 2-furoate///Methyl furan-2-carboxylate///611-13-2///Methyl pyromucate///Methyl 2-furancarboxylate///METHYL FUROATE///2-Furancarboxylic acid, methyl ester///2-(Methoxycarbonyl)furan///Pyromucic acid methyl ester///2-FUROIC ACID, METHYL ESTER///Methyl 2-furylcarboxylate///NSC 35551///Furoic acid, methyl ester///UNII-O9A8D29YDE///2-Furoic acid methyl ester///FEMA No. 2703///CCRIS 2158///Furancarboxylic acid, methyl ester///HDJLSECJEQSPKW-UHFFFAOYSA-N///EINECS 210-254-6///furan-2-carboxylic acid methyl ester///SBB059585///BRN 0111110///AI3-23585///1334-76-5///PubChem7090///Methyl .alpha.-furoate///Furoic acid methyl ester///ACMC-1BVH2///WLN: T5OJ BVO1///AC1L1YE9///O9A8D29YDE///KSC493E6P///SCHEMBL363937///W270318_ALDRICH///furan-2-carboxylic acid methyl///129852_ALDRICH///48050_FLUKA///CTK3J3267///ZINC388192///NSC35551///2-Furancarboxylic Acid Methyl Ester///2-furan carboxylic acid methyl ester///ANW-75614///MFCD00003236///NSC-35551///STK397389///ZINC00388192///AKOS000120062///CS11606///LS-2926///MCULE-5445948487///RL04304///RP19666///TRA0032626///TRA0065124///VZ32543///AJ-20482///AK-73007///AN-21620///BC218745///BR-73007///HE000442///KB-86363///M650///ZB011347///Furan-.alpha.-carboxylic acid methyl ester///DB-003714///KB-114546///ST2413494///TR-021059///AM20100488///F0075///FT-0612467///ST50715784///M-6041///5-18-06-00103 (Beilstein Handbook Reference)///I14-1083///Q-100703///T6992931///I14-13671///I14-21911///I14-23319///UNII-WS10TS94NA component HDJLSECJEQSPKW-UHFFFAOYSA-N",null,40361,{"$nulls":3},"C6H6O3","HMDB29750","http://www.hmdb.ca/metabolites/HMDB29750",null,"InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Methyl 2-furoate","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",0,1,0,11902,"http://pubchem.ncbi.nlm.nih.gov/compound/11902","hmdb","Methyl 2-furoate///Methyl furan-2-carboxylate///611-13-2///Methyl pyromucate///Methyl 2-furancarboxylate///METHYL FUROATE///2-Furancarboxylic acid, methyl ester///2-(Methoxycarbonyl)furan///Pyromucic acid methyl ester///2-FUROIC ACID, METHYL ESTER///Methyl 2-furylcarboxylate///NSC 35551///Furoic acid, methyl ester///UNII-O9A8D29YDE///2-Furoic acid methyl ester///FEMA No. 2703///CCRIS 2158///Furancarboxylic acid, methyl ester///HDJLSECJEQSPKW-UHFFFAOYSA-N///EINECS 210-254-6///furan-2-carboxylic acid methyl ester///SBB059585///BRN 0111110///AI3-23585///1334-76-5///PubChem7090///Methyl .alpha.-furoate///Furoic acid methyl ester///ACMC-1BVH2///WLN: T5OJ BVO1///AC1L1YE9///O9A8D29YDE///KSC493E6P///SCHEMBL363937///W270318_ALDRICH///furan-2-carboxylic acid methyl///129852_ALDRICH///48050_FLUKA///CTK3J3267///ZINC388192///NSC35551///2-Furancarboxylic Acid Methyl Ester///2-furan carboxylic acid methyl ester///ANW-75614///MFCD00003236///NSC-35551///STK397389///ZINC00388192///AKOS000120062///CS11606///LS-2926///MCULE-5445948487///RL04304///RP19666///TRA0032626///TRA0065124///VZ32543///AJ-20482///AK-73007///AN-21620///BC218745///BR-73007///HE000442///KB-86363///M650///ZB011347///Furan-.alpha.-carboxylic acid methyl ester///DB-003714///KB-114546///ST2413494///TR-021059///AM20100488///F0075///FT-0612467///ST50715784///M-6041///5-18-06-00103 (Beilstein Handbook Reference)///I14-1083///Q-100703///T6992931///I14-13671///I14-21911///I14-23319///UNII-WS10TS94NA component HDJLSECJEQSPKW-UHFFFAOYSA-N",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7223316,2467108.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.479076385498047, 1527.682861328125), (50.652763366699219, 1434.7178955078125), (53.003250122070312, 2052.229248046875), (55.018798828125, 6805.3740234375), (60.045356750488281, 3306.79296875), (62.979518890380859, 1908.7659912109375), (65.039588928222656, 75353.875), (66.042892456054688, 2222.84619140625), (67.0550537109375, 2110.1435546875), (70.187881469726562, 1518.298828125), (72.24041748046875, 1534.6478271484375), (79.055091857910156, 3938.57177734375), (81.070648193359375, 7068.07080078125), (85.070114135742188, 1545.0823974609375), (86.006858825683594, 2138.487060546875), (86.261146545410156, 1540.549072265625), (91.054916381835938, 2498.060302734375), (93.034248352050781, 22247.1171875), (93.070808410644531, 14752.99609375), (95.049674987792969, 2938.286865234375), (98.036979675292969, 10747.2509765625), (103.05478668212891, 2685.497802734375), (107.08628082275391, 8675.697265625), (111.04450225830078, 9575.357421875), (120.05323791503906, 1946.1988525390625), (121.02909851074219, 102931.234375), (121.03997802734375, 14249.1611328125), (121.10167694091797, 1845.3599853515625), (122.03247833251953, 3876.127685546875), (144.3758544921875, 1741.834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IZYQYTLECIJWMX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0181194691382,"IZYQYTLECIJWMX-UHFFFAOYSA-N",52808,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",{"$nulls":5},"CPD-9735",126.031694052,"2-oxohexa-4,5-cyclopropyl-5-enoate","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",0,1,0,25200910,"http://pubchem.ncbi.nlm.nih.gov/compound/25200910","metacyc","2-oxohexa-4,5-cyclopropyl-5-enoate///2-keto-4,5-cyclopropylhex-5-enoate///2-(2-methylidenecyclopropyl)-2-oxoacetate",null,52808,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",{"$nulls":5},"CPD-9735",126.031694052,"2-oxohexa-4,5-cyclopropyl-5-enoate","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",0,1,0,25200910,"http://pubchem.ncbi.nlm.nih.gov/compound/25200910","metacyc","2-oxohexa-4,5-cyclopropyl-5-enoate///2-keto-4,5-cyclopropylhex-5-enoate///2-(2-methylidenecyclopropyl)-2-oxoacetate",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7223316,2467108.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.479076385498047, 1527.682861328125), (50.652763366699219, 1434.7178955078125), (53.003250122070312, 2052.229248046875), (55.018798828125, 6805.3740234375), (60.045356750488281, 3306.79296875), (62.979518890380859, 1908.7659912109375), (65.039588928222656, 75353.875), (66.042892456054688, 2222.84619140625), (67.0550537109375, 2110.1435546875), (70.187881469726562, 1518.298828125), (72.24041748046875, 1534.6478271484375), (79.055091857910156, 3938.57177734375), (81.070648193359375, 7068.07080078125), (85.070114135742188, 1545.0823974609375), (86.006858825683594, 2138.487060546875), (86.261146545410156, 1540.549072265625), (91.054916381835938, 2498.060302734375), (93.034248352050781, 22247.1171875), (93.070808410644531, 14752.99609375), (95.049674987792969, 2938.286865234375), (98.036979675292969, 10747.2509765625), (103.05478668212891, 2685.497802734375), (107.08628082275391, 8675.697265625), (111.04450225830078, 9575.357421875), (120.05323791503906, 1946.1988525390625), (121.02909851074219, 102931.234375), (121.03997802734375, 14249.1611328125), (121.10167694091797, 1845.3599853515625), (122.03247833251953, 3876.127685546875), (144.3758544921875, 1741.834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QCDYQQDYXPDABM-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0198145900408,"QCDYQQDYXPDABM-UHFFFAOYSA-N",98786,"CHEBI:16204","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16204","A benzenetriol with hydroxy groups at position 1, 3 and 5.","C6H6O3","HMDB13675","http://www.hmdb.ca/metabolites/HMDB13675",null,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",null,"c02183","http://www.genome.jp/dbget-bin/www_bget?c02183",null,null,"CPD-16",126.031694052,"phloroglucinol","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",0,1,0,359,"http://pubchem.ncbi.nlm.nih.gov/compound/359","chebi///wikidata///metacyc///hmdb","phloroglucinol///1,3,5-trihydroxybenzene///Benzene-1,3,5-triol///108-73-6///1,3,5-benzenetriol///Phloroglucine///Phloroglucin///Spasfon-Lyoc///Benzene-s-triol///s-Trihydroxybenzene///5-Hydroxyresorcinol///Benzene, trihydroxy///sym-Trihydroxybenzene///3,5-Dihydroxyphenol///5-Oxyresorcinol///Dilospan S///Floroglucin///Floroglucinol///1,3,5-THB///5-Oxyresorcinolphloroglucin///1,3,5-Trihydroxycyclohexatriene///5-Benzenetriol///1,3,5-Triol///Benzene, 1,3,5-trihydroxy-///Floroglucin [Czech]///Phloroglucinol (JAN)///Floroglucinol [Czech]///Phloroglucinol anhydrous///UNII-DHD7FFG6YS///NSC 1572///Phloroglucinol, anhydrous///CCRIS 4147///CHEMBL473159///CHEBI:16204///QCDYQQDYXPDABM-UHFFFAOYSA-N///EINECS 203-611-2///BRN 1341907///AI3-08848///626-71-1///NCGC00166270-01///1,5-Benzenetriol///Dilospan S (TN)///PubChem2603///Phloroglucinol [BAN]///1,3,5-benzenetrioe///1,5-Trihydroxybenzene///1,5-Triol///DHD7FFG6YS///AC1Q1GOU///1,2,5-trihydroxybenzene",null,98786,"CHEBI:16204","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16204","A benzenetriol with hydroxy groups at position 1, 3 and 5.","C6H6O3","HMDB13675","http://www.hmdb.ca/metabolites/HMDB13675",null,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",null,"c02183","http://www.genome.jp/dbget-bin/www_bget?c02183",null,null,"CPD-16",126.031694052,"phloroglucinol","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",0,1,0,359,"http://pubchem.ncbi.nlm.nih.gov/compound/359","chebi///wikidata///metacyc///hmdb","phloroglucinol///1,3,5-trihydroxybenzene///Benzene-1,3,5-triol///108-73-6///1,3,5-benzenetriol///Phloroglucine///Phloroglucin///Spasfon-Lyoc///Benzene-s-triol///s-Trihydroxybenzene///5-Hydroxyresorcinol///Benzene, trihydroxy///sym-Trihydroxybenzene///3,5-Dihydroxyphenol///5-Oxyresorcinol///Dilospan S///Floroglucin///Floroglucinol///1,3,5-THB///5-Oxyresorcinolphloroglucin///1,3,5-Trihydroxycyclohexatriene///5-Benzenetriol///1,3,5-Triol///Benzene, 1,3,5-trihydroxy-///Floroglucin [Czech]///Phloroglucinol (JAN)///Floroglucinol [Czech]///Phloroglucinol anhydrous///UNII-DHD7FFG6YS///NSC 1572///Phloroglucinol, anhydrous///CCRIS 4147///CHEMBL473159///CHEBI:16204///QCDYQQDYXPDABM-UHFFFAOYSA-N///EINECS 203-611-2///BRN 1341907///AI3-08848///626-71-1///NCGC00166270-01///1,5-Benzenetriol///Dilospan S (TN)///PubChem2603///Phloroglucinol [BAN]///1,3,5-benzenetrioe///1,5-Trihydroxybenzene///1,5-Triol///DHD7FFG6YS///AC1Q1GOU///1,2,5-trihydroxybenzene",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
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[149,6.7223316,2467108.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.479076385498047, 1527.682861328125), (50.652763366699219, 1434.7178955078125), (53.003250122070312, 2052.229248046875), (55.018798828125, 6805.3740234375), (60.045356750488281, 3306.79296875), (62.979518890380859, 1908.7659912109375), (65.039588928222656, 75353.875), (66.042892456054688, 2222.84619140625), (67.0550537109375, 2110.1435546875), (70.187881469726562, 1518.298828125), (72.24041748046875, 1534.6478271484375), (79.055091857910156, 3938.57177734375), (81.070648193359375, 7068.07080078125), (85.070114135742188, 1545.0823974609375), (86.006858825683594, 2138.487060546875), (86.261146545410156, 1540.549072265625), (91.054916381835938, 2498.060302734375), (93.034248352050781, 22247.1171875), (93.070808410644531, 14752.99609375), (95.049674987792969, 2938.286865234375), (98.036979675292969, 10747.2509765625), (103.05478668212891, 2685.497802734375), (107.08628082275391, 8675.697265625), (111.04450225830078, 9575.357421875), (120.05323791503906, 1946.1988525390625), (121.02909851074219, 102931.234375), (121.03997802734375, 14249.1611328125), (121.10167694091797, 1845.3599853515625), (122.03247833251953, 3876.127685546875), (144.3758544921875, 1741.834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HPIGCVXMBGOWTF-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.010242088585,"HPIGCVXMBGOWTF-UHFFFAOYSA-N",43513,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"ISOMALTOL","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",0,1,0,18898,"http://pubchem.ncbi.nlm.nih.gov/compound/18898","wikidata","ISOMALTOL///3420-59-5///1-(3-Hydroxy-2-furyl)ethanone///1-(3-hydroxyfuran-2-yl)ethanone///Ethanone, 1-(3-hydroxy-2-furanyl)-///UNII-76NST80C38///iso-maltol///AC1L2D1F///SCHEMBL27812///AC1Q5G47///CTK1C3985///CTK9A5716///3-hydroxyfuran-2-yl methyl ketone///76NST80C38///Ketone, 3-hydroxy-2-furyl methyl///1-(3-Hydroxy-2-furyl)ethanone #///1-(3-hydroxyfuran-2-yl)ethan-1-one///AKOS025296178///ZINC100217569///ZINC100878831///AK321676///HE029041///HE336639///3(2H)-Furanone, 2-(1-hydroxyethylidene)-///3B1-004539///88511-92-6",null,43513,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"ISOMALTOL","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",0,1,0,18898,"http://pubchem.ncbi.nlm.nih.gov/compound/18898","wikidata","ISOMALTOL///3420-59-5///1-(3-Hydroxy-2-furyl)ethanone///1-(3-hydroxyfuran-2-yl)ethanone///Ethanone, 1-(3-hydroxy-2-furanyl)-///UNII-76NST80C38///iso-maltol///AC1L2D1F///SCHEMBL27812///AC1Q5G47///CTK1C3985///CTK9A5716///3-hydroxyfuran-2-yl methyl ketone///76NST80C38///Ketone, 3-hydroxy-2-furyl methyl///1-(3-Hydroxy-2-furyl)ethanone #///1-(3-hydroxyfuran-2-yl)ethan-1-one///AKOS025296178///ZINC100217569///ZINC100878831///AK321676///HE029041///HE336639///3(2H)-Furanone, 2-(1-hydroxyethylidene)-///3B1-004539///88511-92-6",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7223316,2467108.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.479076385498047, 1527.682861328125), (50.652763366699219, 1434.7178955078125), (53.003250122070312, 2052.229248046875), (55.018798828125, 6805.3740234375), (60.045356750488281, 3306.79296875), (62.979518890380859, 1908.7659912109375), (65.039588928222656, 75353.875), (66.042892456054688, 2222.84619140625), (67.0550537109375, 2110.1435546875), (70.187881469726562, 1518.298828125), (72.24041748046875, 1534.6478271484375), (79.055091857910156, 3938.57177734375), (81.070648193359375, 7068.07080078125), (85.070114135742188, 1545.0823974609375), (86.006858825683594, 2138.487060546875), (86.261146545410156, 1540.549072265625), (91.054916381835938, 2498.060302734375), (93.034248352050781, 22247.1171875), (93.070808410644531, 14752.99609375), (95.049674987792969, 2938.286865234375), (98.036979675292969, 10747.2509765625), (103.05478668212891, 2685.497802734375), (107.08628082275391, 8675.697265625), (111.04450225830078, 9575.357421875), (120.05323791503906, 1946.1988525390625), (121.02909851074219, 102931.234375), (121.03997802734375, 14249.1611328125), (121.10167694091797, 1845.3599853515625), (122.03247833251953, 3876.127685546875), (144.3758544921875, 1741.834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SHVCSCWHWMSGTE-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.661174286E-5,"d":"4.66E-05"},"SHVCSCWHWMSGTE-UHFFFAOYSA-N",113326,"CHEBI:74733","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74733","A pyrimidone that is uracil with a methyl group at position 6.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"6-METHYLURACIL","InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N",0,1,0,12283,"http://pubchem.ncbi.nlm.nih.gov/compound/12283","chebi","6-METHYLURACIL///626-48-2///2,4-Dihydroxy-6-methylpyrimidine///6-methylpyrimidine-2,4(1H,3H)-dione///Pseudothymine///6-methylpyrimidine-2,4-diol///4-Methyluracil///2,4(1H,3H)-Pyrimidinedione, 6-methyl-///Uracil, 6-methyl-///6-Methyl-1H-pyrimidine-2,4-dione///6-Methyl-2,4(1H,3H)-pyrimidinedione///Pseudothymine (VAN)///2,4-Pyrimidinediol, 6-methyl-///NSC 9456///AWD 23-15///UNII-5O052W0G6I///2(1H)-Pyrimidinone, 4-hydroxy-6-methyl-///C5H6N2O2///CHEBI:74733///HSDB 5508///SHVCSCWHWMSGTE-UHFFFAOYSA-N///EINECS 210-949-4///MFCD00006028///AI3-25472///AB-323/25048156///15985-99-6///6-methyl-1,3-dihydropyrimidine-2,4-dione///Metacyl///Methacyl///6-methyl uracil///4-(6)-Methyluracil///PubChem20755///ACMC-20a0ss///ACMC-209n6o///WLN: T6MVMVJ F1///DSSTox_CID_30880///DSSTox_GSID_52308///SCHEMBL60308///24PYRIMIDINEDIONE6methyl///KSC354E4H///ARONIS23909///D115207_ALDRICH///6-methylpyrimidine-2,4-dione///AC1L1Z96///CHEMBL1650614///CTK2F4243///NSC9456///5O052W0G6I///HMS1762E01///ZINC162484",null,113326,"CHEBI:74733","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74733","A pyrimidone that is uracil with a methyl group at position 6.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"6-METHYLURACIL","InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)","SHVCSCWHWMSGTE-UHFFFAOYSA-N",0,1,0,12283,"http://pubchem.ncbi.nlm.nih.gov/compound/12283","chebi","6-METHYLURACIL///626-48-2///2,4-Dihydroxy-6-methylpyrimidine///6-methylpyrimidine-2,4(1H,3H)-dione///Pseudothymine///6-methylpyrimidine-2,4-diol///4-Methyluracil///2,4(1H,3H)-Pyrimidinedione, 6-methyl-///Uracil, 6-methyl-///6-Methyl-1H-pyrimidine-2,4-dione///6-Methyl-2,4(1H,3H)-pyrimidinedione///Pseudothymine (VAN)///2,4-Pyrimidinediol, 6-methyl-///NSC 9456///AWD 23-15///UNII-5O052W0G6I///2(1H)-Pyrimidinone, 4-hydroxy-6-methyl-///C5H6N2O2///CHEBI:74733///HSDB 5508///SHVCSCWHWMSGTE-UHFFFAOYSA-N///EINECS 210-949-4///MFCD00006028///AI3-25472///AB-323/25048156///15985-99-6///6-methyl-1,3-dihydropyrimidine-2,4-dione///Metacyl///Methacyl///6-methyl uracil///4-(6)-Methyluracil///PubChem20755///ACMC-20a0ss///ACMC-209n6o///WLN: T6MVMVJ F1///DSSTox_CID_30880///DSSTox_GSID_52308///SCHEMBL60308///24PYRIMIDINEDIONE6methyl///KSC354E4H///ARONIS23909///D115207_ALDRICH///6-methylpyrimidine-2,4-dione///AC1L1Z96///CHEMBL1650614///CTK2F4243///NSC9456///5O052W0G6I///HMS1762E01///ZINC162484",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7223316,2467108.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.479076385498047, 1527.682861328125), (50.652763366699219, 1434.7178955078125), (53.003250122070312, 2052.229248046875), (55.018798828125, 6805.3740234375), (60.045356750488281, 3306.79296875), (62.979518890380859, 1908.7659912109375), (65.039588928222656, 75353.875), (66.042892456054688, 2222.84619140625), (67.0550537109375, 2110.1435546875), (70.187881469726562, 1518.298828125), (72.24041748046875, 1534.6478271484375), (79.055091857910156, 3938.57177734375), (81.070648193359375, 7068.07080078125), (85.070114135742188, 1545.0823974609375), (86.006858825683594, 2138.487060546875), (86.261146545410156, 1540.549072265625), (91.054916381835938, 2498.060302734375), (93.034248352050781, 22247.1171875), (93.070808410644531, 14752.99609375), (95.049674987792969, 2938.286865234375), (98.036979675292969, 10747.2509765625), (103.05478668212891, 2685.497802734375), (107.08628082275391, 8675.697265625), (111.04450225830078, 9575.357421875), (120.05323791503906, 1946.1988525390625), (121.02909851074219, 102931.234375), (121.03997802734375, 14249.1611328125), (121.10167694091797, 1845.3599853515625), (122.03247833251953, 3876.127685546875), (144.3758544921875, 1741.834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WLDPWZQYAVZTTP-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.79474132884e-06,"d":"2.79E-06"},"WLDPWZQYAVZTTP-UHFFFAOYSA-N",134877,"CHEBI:74743","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74743","An imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 1 and 2 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-Methyl-1H-imidazole-2-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N",0,1,0,557678,"http://pubchem.ncbi.nlm.nih.gov/compound/557678","chebi","1-Methyl-1H-imidazole-2-carboxylic acid///20485-43-2///1-methylimidazole-2-carboxylic acid///WLDPWZQYAVZTTP-UHFFFAOYSA-N///1-METHYL-1H-2-IMIDAZOLECARBOXYLIC ACID///PubChem8048///AC1LBGQT///ACMC-209fas///AC1Q3YYC///AC1Q5UGD///MEIMD(2)-OH///KSC205S8R///SCHEMBL114011///Jsp004187///SCHEMBL17510050///CHEBI:74743///CTK1A5988///ACN-P000772///ACT07511///ANW-24098///AR-1C4345///MFCD01863421///N-methyl-imidazole-2-carboxylic acid///SBB085637///ZINC19735770///AKOS000122544///AC-3085///CC20801///CM-1469///CS20745///MCULE-4526628775///PB21787///PS-3341///QC-1215///RP00802///Imidazole-2-carboxylic acid, 1-methyl-///AJ-35438///AK-28560///AM803482///BR-28560///HE178178///KB-12760///SC-02310///SY003797///1H-Imidazole-2-carboxylicacid, 1-methyl-///1-Methyl-1H-imidazole-2-carboxylic acid #///1-METHYL-2-IMIDAZOLECARBOXYLIC ACID///AB0023284///AB1001743///Lithium 1-Methyl-1H-imidazole-2-carboxylat",null,134877,"CHEBI:74743","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74743","An imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 1 and 2 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-Methyl-1H-imidazole-2-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)","WLDPWZQYAVZTTP-UHFFFAOYSA-N",0,1,0,557678,"http://pubchem.ncbi.nlm.nih.gov/compound/557678","chebi","1-Methyl-1H-imidazole-2-carboxylic acid///20485-43-2///1-methylimidazole-2-carboxylic acid///WLDPWZQYAVZTTP-UHFFFAOYSA-N///1-METHYL-1H-2-IMIDAZOLECARBOXYLIC ACID///PubChem8048///AC1LBGQT///ACMC-209fas///AC1Q3YYC///AC1Q5UGD///MEIMD(2)-OH///KSC205S8R///SCHEMBL114011///Jsp004187///SCHEMBL17510050///CHEBI:74743///CTK1A5988///ACN-P000772///ACT07511///ANW-24098///AR-1C4345///MFCD01863421///N-methyl-imidazole-2-carboxylic acid///SBB085637///ZINC19735770///AKOS000122544///AC-3085///CC20801///CM-1469///CS20745///MCULE-4526628775///PB21787///PS-3341///QC-1215///RP00802///Imidazole-2-carboxylic acid, 1-methyl-///AJ-35438///AK-28560///AM803482///BR-28560///HE178178///KB-12760///SC-02310///SY003797///1H-Imidazole-2-carboxylicacid, 1-methyl-///1-Methyl-1H-imidazole-2-carboxylic acid #///1-METHYL-2-IMIDAZOLECARBOXYLIC ACID///AB0023284///AB1001743///Lithium 1-Methyl-1H-imidazole-2-carboxylat",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7223316,2467108.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.479076385498047, 1527.682861328125), (50.652763366699219, 1434.7178955078125), (53.003250122070312, 2052.229248046875), (55.018798828125, 6805.3740234375), (60.045356750488281, 3306.79296875), (62.979518890380859, 1908.7659912109375), (65.039588928222656, 75353.875), (66.042892456054688, 2222.84619140625), (67.0550537109375, 2110.1435546875), (70.187881469726562, 1518.298828125), (72.24041748046875, 1534.6478271484375), (79.055091857910156, 3938.57177734375), (81.070648193359375, 7068.07080078125), (85.070114135742188, 1545.0823974609375), (86.006858825683594, 2138.487060546875), (86.261146545410156, 1540.549072265625), (91.054916381835938, 2498.060302734375), (93.034248352050781, 22247.1171875), (93.070808410644531, 14752.99609375), (95.049674987792969, 2938.286865234375), (98.036979675292969, 10747.2509765625), (103.05478668212891, 2685.497802734375), (107.08628082275391, 8675.697265625), (111.04450225830078, 9575.357421875), (120.05323791503906, 1946.1988525390625), (121.02909851074219, 102931.234375), (121.03997802734375, 14249.1611328125), (121.10167694091797, 1845.3599853515625), (122.03247833251953, 3876.127685546875), (144.3758544921875, 1741.834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JYKNMRPMJXDBJS-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.74627202916e-05,"d":"2.75E-05"},"JYKNMRPMJXDBJS-UHFFFAOYSA-N",58923,"CHEBI:74745","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74745","An  imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 2 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methyl-1H-imidazole-2-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N",0,1,0,557497,"http://pubchem.ncbi.nlm.nih.gov/compound/557497","chebi","4-Methyl-1H-imidazole-2-carboxylic acid///70631-93-5///5-methyl-1H-imidazole-2-carboxylic acid///AC1LBGEB///AC1Q2OJL///AC1Q5UFO///Ambcb4401881///SCHEMBL148063///CHEBI:74745///CTK5D2680///JYKNMRPMJXDBJS-UHFFFAOYSA-N///ACN-P001152///ANW-60163///AR-1G3282///ZINC19093618///AKOS005174592///AKOS006230707///AKOS025394819///AB53262///RP00809///Imidazole-2-carboxylic acid, 4-methyl-///AJ-72174///AK-29453///AN-37730///HE029058///HE142438///KB-39765///4-Methyl-1H-imidazole-2-carboxylic acid #///AB0042026///AB1008871///DB-074328///TR-039386///FT-0083364///FT-0649955///ST24044861///Y9876///4-METHYL-1H-IMIDAZOLE-2-CARBOXYLICACID///Y-5586///4-METHYL-3H-IMIDAZOLE-2-CARBOXYLIC ACID///I14-13202",null,58923,"CHEBI:74745","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74745","An  imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 2 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methyl-1H-imidazole-2-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N",0,1,0,557497,"http://pubchem.ncbi.nlm.nih.gov/compound/557497","chebi","4-Methyl-1H-imidazole-2-carboxylic acid///70631-93-5///5-methyl-1H-imidazole-2-carboxylic acid///AC1LBGEB///AC1Q2OJL///AC1Q5UFO///Ambcb4401881///SCHEMBL148063///CHEBI:74745///CTK5D2680///JYKNMRPMJXDBJS-UHFFFAOYSA-N///ACN-P001152///ANW-60163///AR-1G3282///ZINC19093618///AKOS005174592///AKOS006230707///AKOS025394819///AB53262///RP00809///Imidazole-2-carboxylic acid, 4-methyl-///AJ-72174///AK-29453///AN-37730///HE029058///HE142438///KB-39765///4-Methyl-1H-imidazole-2-carboxylic acid #///AB0042026///AB1008871///DB-074328///TR-039386///FT-0083364///FT-0649955///ST24044861///Y9876///4-METHYL-1H-IMIDAZOLE-2-CARBOXYLICACID///Y-5586///4-METHYL-3H-IMIDAZOLE-2-CARBOXYLIC ACID///I14-13202",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7223316,2467108.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.479076385498047, 1527.682861328125), (50.652763366699219, 1434.7178955078125), (53.003250122070312, 2052.229248046875), (55.018798828125, 6805.3740234375), (60.045356750488281, 3306.79296875), (62.979518890380859, 1908.7659912109375), (65.039588928222656, 75353.875), (66.042892456054688, 2222.84619140625), (67.0550537109375, 2110.1435546875), (70.187881469726562, 1518.298828125), (72.24041748046875, 1534.6478271484375), (79.055091857910156, 3938.57177734375), (81.070648193359375, 7068.07080078125), (85.070114135742188, 1545.0823974609375), (86.006858825683594, 2138.487060546875), (86.261146545410156, 1540.549072265625), (91.054916381835938, 2498.060302734375), (93.034248352050781, 22247.1171875), (93.070808410644531, 14752.99609375), (95.049674987792969, 2938.286865234375), (98.036979675292969, 10747.2509765625), (103.05478668212891, 2685.497802734375), (107.08628082275391, 8675.697265625), (111.04450225830078, 9575.357421875), (120.05323791503906, 1946.1988525390625), (121.02909851074219, 102931.234375), (121.03997802734375, 14249.1611328125), (121.10167694091797, 1845.3599853515625), (122.03247833251953, 3876.127685546875), (144.3758544921875, 1741.834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PRJKNHOMHKJCEJ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.70835514375e-05,"d":"3.71E-05"},"PRJKNHOMHKJCEJ-UHFFFAOYSA-N",96144,"CHEBI:70804///CHEBI:16974///CHEBI:57969","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70804///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16974///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57969","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-4-yl group.///An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-5-yl group.///Conjugate base of imidazol-4-ylacetic acid; major species at pH 7.3.","C5H6N2O2","HMDB02024","http://www.hmdb.ca/metabolites/HMDB02024",null,"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","PRJKNHOMHKJCEJ-UHFFFAOYSA-N",null,"C02835","http://www.genome.jp/dbget-bin/www_bget?C02835",null,null,"4-IMIDAZOLEACETATE",126.042927432,"Imidazole-4-acetic acid","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","PRJKNHOMHKJCEJ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","PRJKNHOMHKJCEJ-UHFFFAOYSA-N",0,1,0,96215,"http://pubchem.ncbi.nlm.nih.gov/compound/96215","msmls///chebi///metacyc///hmdb","Imidazole-4-acetic acid///645-65-8///imidazoleacetic acid///2-(1H-imidazol-5-yl)acetic acid///4(5)-Imidazoleacetate///Imidazolyl-4-acetic acid///IMAC///1H-Imidazole-4-acetic acid///4-Imidazoleacetic acid///4-Imidazoleacetate///(1H-Imidazol-4-yl)-acetic acid///Imidazole-4-acetate///1H-Imidazol-4-ylacetic acid///Lopac-I-0375///Imidazole acetate///Imidazole acetic acid///CHEBI:16974///imidazol-4-ylacetic acid///CHEMBL784///PRJKNHOMHKJCEJ-UHFFFAOYSA-N///2-(1H-imidazol-4-yl)acetic acid///2-(3H-imidazol-4-yl)acetic acid///ST057591///2-imidazol-4-ylacetic acid///IZC///30581-89-6 (Parent)///zlchem 872///imidazole-4acetic acid///Imidazole-4-aceticacid///Spectrum_001878///SpecPlus_000672///Imidazole-5-acetic acid///SCHEMBL49///AC1L3VZN///AC1Q1GTT///1H-Imidazole-5-aceticacid///Biomol-NT_000244///UNII-IGZ30Z24EJ///Imidazoleacetic acid (VAN)///IGZ30Z24EJ///Lopac0_000609///1H-imidazol-5-ylacetic acid///KBioSS_002404///DivK1c_006768///BPBio1_000793///1H-Imidazol-4-ylacetic acid #///BDBM85712///CHEBI:70804///CTK2F3566///CTK7J2192",null,96144,"CHEBI:70804///CHEBI:16974///CHEBI:57969","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70804///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16974///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57969","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-4-yl group.///An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-5-yl group.///Conjugate base of imidazol-4-ylacetic acid; major species at pH 7.3.","C5H6N2O2","HMDB02024","http://www.hmdb.ca/metabolites/HMDB02024",null,"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","PRJKNHOMHKJCEJ-UHFFFAOYSA-N",null,"C02835","http://www.genome.jp/dbget-bin/www_bget?C02835",null,null,"4-IMIDAZOLEACETATE",126.042927432,"Imidazole-4-acetic acid","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","PRJKNHOMHKJCEJ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)","PRJKNHOMHKJCEJ-UHFFFAOYSA-N",0,1,0,96215,"http://pubchem.ncbi.nlm.nih.gov/compound/96215","msmls///chebi///metacyc///hmdb","Imidazole-4-acetic acid///645-65-8///imidazoleacetic acid///2-(1H-imidazol-5-yl)acetic acid///4(5)-Imidazoleacetate///Imidazolyl-4-acetic acid///IMAC///1H-Imidazole-4-acetic acid///4-Imidazoleacetic acid///4-Imidazoleacetate///(1H-Imidazol-4-yl)-acetic acid///Imidazole-4-acetate///1H-Imidazol-4-ylacetic acid///Lopac-I-0375///Imidazole acetate///Imidazole acetic acid///CHEBI:16974///imidazol-4-ylacetic acid///CHEMBL784///PRJKNHOMHKJCEJ-UHFFFAOYSA-N///2-(1H-imidazol-4-yl)acetic acid///2-(3H-imidazol-4-yl)acetic acid///ST057591///2-imidazol-4-ylacetic acid///IZC///30581-89-6 (Parent)///zlchem 872///imidazole-4acetic acid///Imidazole-4-aceticacid///Spectrum_001878///SpecPlus_000672///Imidazole-5-acetic acid///SCHEMBL49///AC1L3VZN///AC1Q1GTT///1H-Imidazole-5-aceticacid///Biomol-NT_000244///UNII-IGZ30Z24EJ///Imidazoleacetic acid (VAN)///IGZ30Z24EJ///Lopac0_000609///1H-imidazol-5-ylacetic acid///KBioSS_002404///DivK1c_006768///BPBio1_000793///1H-Imidazol-4-ylacetic acid #///BDBM85712///CHEBI:70804///CTK2F3566///CTK7J2192",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7223316,2467108.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.479076385498047, 1527.682861328125), (50.652763366699219, 1434.7178955078125), (53.003250122070312, 2052.229248046875), (55.018798828125, 6805.3740234375), (60.045356750488281, 3306.79296875), (62.979518890380859, 1908.7659912109375), (65.039588928222656, 75353.875), (66.042892456054688, 2222.84619140625), (67.0550537109375, 2110.1435546875), (70.187881469726562, 1518.298828125), (72.24041748046875, 1534.6478271484375), (79.055091857910156, 3938.57177734375), (81.070648193359375, 7068.07080078125), (85.070114135742188, 1545.0823974609375), (86.006858825683594, 2138.487060546875), (86.261146545410156, 1540.549072265625), (91.054916381835938, 2498.060302734375), (93.034248352050781, 22247.1171875), (93.070808410644531, 14752.99609375), (95.049674987792969, 2938.286865234375), (98.036979675292969, 10747.2509765625), (103.05478668212891, 2685.497802734375), (107.08628082275391, 8675.697265625), (111.04450225830078, 9575.357421875), (120.05323791503906, 1946.1988525390625), (121.02909851074219, 102931.234375), (121.03997802734375, 14249.1611328125), (121.10167694091797, 1845.3599853515625), (122.03247833251953, 3876.127685546875), (144.3758544921875, 1741.834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JREJQAWGQCMSIY-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.9241764393E-5,"d":"3.92E-05"},"JREJQAWGQCMSIY-UHFFFAOYSA-N",56959,"CHEBI:74737","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74737","A member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group substituents at position 5.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-methyl-1H-pyrazole-5-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N",0,1,0,643158,"http://pubchem.ncbi.nlm.nih.gov/compound/643158","chebi","1-methyl-1H-pyrazole-5-carboxylic acid///16034-46-1///1-methylpyrazole-5-carboxylic acid///2-Methyl-2H-pyrazole-3-carboxylic acid///2-methylpyrazole-3-carboxylic acid///1H-pyrazole-5-carboxylic acid, 1-methyl-///CHEBI:74737///5-Carboxy-1-methyl-1H-pyrazole///JREJQAWGQCMSIY-UHFFFAOYSA-N///1-Methyl-1H-pyrazole-5-carboxylicacid///2H-Pyrazole-3-carboxylic acid, 2-methyl-///ZERO/005135///ACMC-209dkx///AC1LD6M5///AC1Q40EK///KSC173G6T///SCHEMBL262323///CHEMBL2287221///CTK0H3369///BB_SC-6188///ALBB-000283///ZINC1049740///ANW-21871///BBL001461///MFCD00464253///SBB000007///STK301313///AKOS000301200///1-methyl-1H-pyrazol-5-carboxylic acid///2-Methyl-2H-pyrazole-3-carboxylicacid///AC-7334///AN-3094///CM-1832///CS17278///LS20083///MCULE-2921786113///PB26026///PS-5369///QC-4532///RP00801///TRA0033802///VP20003///1H-Pyrazole-5-carboxylicacid, 1-methyl-///AJ-24813///AK-33521///BAS 00380246///BC649926///HE029053///HE178301///KB-12797///KB-94556///SC-25328///ST005602///SY005770///1-METHYL-5-PYRAZOLECARBOXYLIC ACID///AB0022585///AB1000572///DB-025018///ST2415401///TC-060575///WT-130153///4CH-012464///AM20080432///FT-0601808///M2494///METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID///W3480///EN300-31077///C-8138///M80042///I04-0391///InChI=1/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9",null,56959,"CHEBI:74737","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74737","A member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group substituents at position 5.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-methyl-1H-pyrazole-5-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)","JREJQAWGQCMSIY-UHFFFAOYSA-N",0,1,0,643158,"http://pubchem.ncbi.nlm.nih.gov/compound/643158","chebi","1-methyl-1H-pyrazole-5-carboxylic acid///16034-46-1///1-methylpyrazole-5-carboxylic acid///2-Methyl-2H-pyrazole-3-carboxylic acid///2-methylpyrazole-3-carboxylic acid///1H-pyrazole-5-carboxylic acid, 1-methyl-///CHEBI:74737///5-Carboxy-1-methyl-1H-pyrazole///JREJQAWGQCMSIY-UHFFFAOYSA-N///1-Methyl-1H-pyrazole-5-carboxylicacid///2H-Pyrazole-3-carboxylic acid, 2-methyl-///ZERO/005135///ACMC-209dkx///AC1LD6M5///AC1Q40EK///KSC173G6T///SCHEMBL262323///CHEMBL2287221///CTK0H3369///BB_SC-6188///ALBB-000283///ZINC1049740///ANW-21871///BBL001461///MFCD00464253///SBB000007///STK301313///AKOS000301200///1-methyl-1H-pyrazol-5-carboxylic acid///2-Methyl-2H-pyrazole-3-carboxylicacid///AC-7334///AN-3094///CM-1832///CS17278///LS20083///MCULE-2921786113///PB26026///PS-5369///QC-4532///RP00801///TRA0033802///VP20003///1H-Pyrazole-5-carboxylicacid, 1-methyl-///AJ-24813///AK-33521///BAS 00380246///BC649926///HE029053///HE178301///KB-12797///KB-94556///SC-25328///ST005602///SY005770///1-METHYL-5-PYRAZOLECARBOXYLIC ACID///AB0022585///AB1000572///DB-025018///ST2415401///TC-060575///WT-130153///4CH-012464///AM20080432///FT-0601808///M2494///METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID///W3480///EN300-31077///C-8138///M80042///I04-0391///InChI=1/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7223316,2467108.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.479076385498047, 1527.682861328125), (50.652763366699219, 1434.7178955078125), (53.003250122070312, 2052.229248046875), (55.018798828125, 6805.3740234375), (60.045356750488281, 3306.79296875), (62.979518890380859, 1908.7659912109375), (65.039588928222656, 75353.875), (66.042892456054688, 2222.84619140625), (67.0550537109375, 2110.1435546875), (70.187881469726562, 1518.298828125), (72.24041748046875, 1534.6478271484375), (79.055091857910156, 3938.57177734375), (81.070648193359375, 7068.07080078125), (85.070114135742188, 1545.0823974609375), (86.006858825683594, 2138.487060546875), (86.261146545410156, 1540.549072265625), (91.054916381835938, 2498.060302734375), (93.034248352050781, 22247.1171875), (93.070808410644531, 14752.99609375), (95.049674987792969, 2938.286865234375), (98.036979675292969, 10747.2509765625), (103.05478668212891, 2685.497802734375), (107.08628082275391, 8675.697265625), (111.04450225830078, 9575.357421875), (120.05323791503906, 1946.1988525390625), (121.02909851074219, 102931.234375), (121.03997802734375, 14249.1611328125), (121.10167694091797, 1845.3599853515625), (122.03247833251953, 3876.127685546875), (144.3758544921875, 1741.834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RWQNBRDOKXIBIV-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.66607127474e-05,"d":"4.67E-05"},"RWQNBRDOKXIBIV-UHFFFAOYSA-N",110500,"CHEBI:17821","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17821","A pyrimidine nucleobase that is uracil in which the hydrogen at position 5 is replaced by a methyl group.","C5H6N2O2","HMDB00262","http://www.hmdb.ca/metabolites/HMDB00262",null,"InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N",null,"C00178","http://www.genome.jp/dbget-bin/www_bget?C00178",null,null,"THYMINE",126.042927432,"thymine","InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N",0,1,0,1135,"http://pubchem.ncbi.nlm.nih.gov/compound/1135","chebi///msmls///wikidata///metacyc///hmdb","thymine///5-methyluracil///65-71-4///Thymin///2,4-Dihydroxy-5-methylpyrimidine///2,4(1H,3H)-Pyrimidinedione, 5-methyl-///5-methylpyrimidine-2,4(1H,3H)-dione///5-methyl-2,4(1H,3H)-pyrimidinedione///Thymin (purine base)///5-Methyl Uracil///5-Methylpyrimidine-2,4-dione///5-Methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione///5-methyl-1H-pyrimidine-2,4-dione///CCRIS 5584///CHEBI:17821///5-Methyl-2,4-dihydroxypyrimidine///NSC14705///CHEMBL993///4-Hydroxy-5-methylpyrimidin-2(1H)-one///AI3-25479///RWQNBRDOKXIBIV-UHFFFAOYSA-N///EINECS 200-616-1///NSC 14705///3059-73-2///5-methyl-1,3-dihydropyrimidine-2,4-dione///Thymine-t///5-methyl-uracil///Thymine (VAN)///(3H)Methylthymidine///Methyl-3H thymidine///Thymine (8CI)///PubChem9313///Thymine-2-14C///AC1L1ASZ///5-methy uracil(Thymine)///UNII-QR26YLT7LT///ACMC-1BI1O///QR26YLT7LT///Epitope ID:167476///Thymine (VAN) (8CI)///AC1Q2QH4///SCHEMBL5235///DSSTox_CID_30914///DSSTox_GSID_52342///5-methylpyrimidine-2,4-diol///KSC492E2J///T0376_SIGMA///T0895_SIGMA///T1033_SIGMA///T9019_SIGMA",null,110500,"CHEBI:17821","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17821","A pyrimidine nucleobase that is uracil in which the hydrogen at position 5 is replaced by a methyl group.","C5H6N2O2","HMDB00262","http://www.hmdb.ca/metabolites/HMDB00262",null,"InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N",null,"C00178","http://www.genome.jp/dbget-bin/www_bget?C00178",null,null,"THYMINE",126.042927432,"thymine","InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)","RWQNBRDOKXIBIV-UHFFFAOYSA-N",0,1,0,1135,"http://pubchem.ncbi.nlm.nih.gov/compound/1135","chebi///msmls///wikidata///metacyc///hmdb","thymine///5-methyluracil///65-71-4///Thymin///2,4-Dihydroxy-5-methylpyrimidine///2,4(1H,3H)-Pyrimidinedione, 5-methyl-///5-methylpyrimidine-2,4(1H,3H)-dione///5-methyl-2,4(1H,3H)-pyrimidinedione///Thymin (purine base)///5-Methyl Uracil///5-Methylpyrimidine-2,4-dione///5-Methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione///5-methyl-1H-pyrimidine-2,4-dione///CCRIS 5584///CHEBI:17821///5-Methyl-2,4-dihydroxypyrimidine///NSC14705///CHEMBL993///4-Hydroxy-5-methylpyrimidin-2(1H)-one///AI3-25479///RWQNBRDOKXIBIV-UHFFFAOYSA-N///EINECS 200-616-1///NSC 14705///3059-73-2///5-methyl-1,3-dihydropyrimidine-2,4-dione///Thymine-t///5-methyl-uracil///Thymine (VAN)///(3H)Methylthymidine///Methyl-3H thymidine///Thymine (8CI)///PubChem9313///Thymine-2-14C///AC1L1ASZ///5-methy uracil(Thymine)///UNII-QR26YLT7LT///ACMC-1BI1O///QR26YLT7LT///Epitope ID:167476///Thymine (VAN) (8CI)///AC1Q2QH4///SCHEMBL5235///DSSTox_CID_30914///DSSTox_GSID_52342///5-methylpyrimidine-2,4-diol///KSC492E2J///T0376_SIGMA///T0895_SIGMA///T1033_SIGMA///T9019_SIGMA",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7223316,2467108.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.479076385498047, 1527.682861328125), (50.652763366699219, 1434.7178955078125), (53.003250122070312, 2052.229248046875), (55.018798828125, 6805.3740234375), (60.045356750488281, 3306.79296875), (62.979518890380859, 1908.7659912109375), (65.039588928222656, 75353.875), (66.042892456054688, 2222.84619140625), (67.0550537109375, 2110.1435546875), (70.187881469726562, 1518.298828125), (72.24041748046875, 1534.6478271484375), (79.055091857910156, 3938.57177734375), (81.070648193359375, 7068.07080078125), (85.070114135742188, 1545.0823974609375), (86.006858825683594, 2138.487060546875), (86.261146545410156, 1540.549072265625), (91.054916381835938, 2498.060302734375), (93.034248352050781, 22247.1171875), (93.070808410644531, 14752.99609375), (95.049674987792969, 2938.286865234375), (98.036979675292969, 10747.2509765625), (103.05478668212891, 2685.497802734375), (107.08628082275391, 8675.697265625), (111.04450225830078, 9575.357421875), (120.05323791503906, 1946.1988525390625), (121.02909851074219, 102931.234375), (121.03997802734375, 14249.1611328125), (121.10167694091797, 1845.3599853515625), (122.03247833251953, 3876.127685546875), (144.3758544921875, 1741.834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ULHLTDXPKWELHQ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.95416325833e-06,"d":"2.95E-06"},"ULHLTDXPKWELHQ-UHFFFAOYSA-N",122112,"CHEBI:74747","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74747","An imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 4 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)","ULHLTDXPKWELHQ-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methyl-1H-imidazole-5-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)","ULHLTDXPKWELHQ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)","ULHLTDXPKWELHQ-UHFFFAOYSA-N",0,1,0,73825,"http://pubchem.ncbi.nlm.nih.gov/compound/73825","chebi","4-Methyl-1H-imidazole-5-carboxylic acid///1457-59-6///5-methyl-1H-imidazole-4-carboxylic acid///5-Methyl-3H-imidazole-4-carboxylic acid///5-Methyl-4-imidazolecarboxylic Acid///Imidazole-5-carboxylic acid, 4-methyl-///1H-Imidazole-5-carboxylicacid, 4-methyl-///5-Methyl-1H-4-carboxylic acid///AC1Q5UGM///AC1L2KL7///Ambcb4402344///SCHEMBL266474///CHEBI:74747///CTK0H7878///ULHLTDXPKWELHQ-UHFFFAOYSA-N///ZINC2004010///EINECS 215-944-0///AR-1J2288///SBB050979///STK897772///AKOS005173403///AKOS005638916///Imidazole-5-carboxylic acid,4-methyl-///MCULE-8395032119///1H-Imidazole-5-carboxylicacid,4-methyl-///AJ-63487///AK153096///AM803223///HE029061///HE130241///KB-99211///SY022377///1H-Imidazole-5-carboxylic acid, 4-methyl-///DB-063623///KB-246546///KB-297102///TC-307924///TR-050396///4CH-025106///BB 0253702///R2712///ST24043877///M57015///Y-7301///AB01332349-02///S14-2813",null,122112,"CHEBI:74747","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74747","An imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 4 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)","ULHLTDXPKWELHQ-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methyl-1H-imidazole-5-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)","ULHLTDXPKWELHQ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)","ULHLTDXPKWELHQ-UHFFFAOYSA-N",0,1,0,73825,"http://pubchem.ncbi.nlm.nih.gov/compound/73825","chebi","4-Methyl-1H-imidazole-5-carboxylic acid///1457-59-6///5-methyl-1H-imidazole-4-carboxylic acid///5-Methyl-3H-imidazole-4-carboxylic acid///5-Methyl-4-imidazolecarboxylic Acid///Imidazole-5-carboxylic acid, 4-methyl-///1H-Imidazole-5-carboxylicacid, 4-methyl-///5-Methyl-1H-4-carboxylic acid///AC1Q5UGM///AC1L2KL7///Ambcb4402344///SCHEMBL266474///CHEBI:74747///CTK0H7878///ULHLTDXPKWELHQ-UHFFFAOYSA-N///ZINC2004010///EINECS 215-944-0///AR-1J2288///SBB050979///STK897772///AKOS005173403///AKOS005638916///Imidazole-5-carboxylic acid,4-methyl-///MCULE-8395032119///1H-Imidazole-5-carboxylicacid,4-methyl-///AJ-63487///AK153096///AM803223///HE029061///HE130241///KB-99211///SY022377///1H-Imidazole-5-carboxylic acid, 4-methyl-///DB-063623///KB-246546///KB-297102///TC-307924///TR-050396///4CH-025106///BB 0253702///R2712///ST24043877///M57015///Y-7301///AB01332349-02///S14-2813",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7223316,2467108.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.479076385498047, 1527.682861328125), (50.652763366699219, 1434.7178955078125), (53.003250122070312, 2052.229248046875), (55.018798828125, 6805.3740234375), (60.045356750488281, 3306.79296875), (62.979518890380859, 1908.7659912109375), (65.039588928222656, 75353.875), (66.042892456054688, 2222.84619140625), (67.0550537109375, 2110.1435546875), (70.187881469726562, 1518.298828125), (72.24041748046875, 1534.6478271484375), (79.055091857910156, 3938.57177734375), (81.070648193359375, 7068.07080078125), (85.070114135742188, 1545.0823974609375), (86.006858825683594, 2138.487060546875), (86.261146545410156, 1540.549072265625), (91.054916381835938, 2498.060302734375), (93.034248352050781, 22247.1171875), (93.070808410644531, 14752.99609375), (95.049674987792969, 2938.286865234375), (98.036979675292969, 10747.2509765625), (103.05478668212891, 2685.497802734375), (107.08628082275391, 8675.697265625), (111.04450225830078, 9575.357421875), (120.05323791503906, 1946.1988525390625), (121.02909851074219, 102931.234375), (121.03997802734375, 14249.1611328125), (121.10167694091797, 1845.3599853515625), (122.03247833251953, 3876.127685546875), (144.3758544921875, 1741.834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UPPPWUOZCSMDTR-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":7.29968827646e-05,"d":"7.30E-05"},"UPPPWUOZCSMDTR-UHFFFAOYSA-N",123161,"CHEBI:74741","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74741","A member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group at position 4.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)","UPPPWUOZCSMDTR-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-methyl-1H-pyrazole-4-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)","UPPPWUOZCSMDTR-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)","UPPPWUOZCSMDTR-UHFFFAOYSA-N",0,1,0,643160,"http://pubchem.ncbi.nlm.nih.gov/compound/643160","chebi","1-methyl-1H-pyrazole-4-carboxylic acid///5952-92-1///1-Methyl-4-pyrazolecarboxylic acid///1-methylpyrazole-4-carboxylic acid///1H-pyrazole-4-carboxylic acid, 1-methyl-///CHEMBL393429///CHEBI:74741///4-Carboxy-1-methyl-1H-pyrazole///1-methylpyrazole-4-carboxylicacid///UPPPWUOZCSMDTR-UHFFFAOYSA-N///zlchem 1243///PubChem16306///PubChem20860///BAS 10145669///AC1LD6MB///AC1Q3YSK///ACMC-209me3///KSC275C4L///SCHEMBL248730///682063_ALDRICH///CTK1H5145///ZLE0018///1-methylpyrazol-4-carboxylic acid///BB_SC-6364///ACN-C001016///ACN-S004301///ALBB-000147///ZINC1088698///1-methyl-pyrazole-4-carboxylic acid///ANW-33289///BBL015776///BDBM50216522///CM-029///GEO-03720///MFCD00159641///SBB000052///STK256630///Methyl-1H-pyrazole-4-carboxylic acid///AKOS000206893///ACN-001016///CS19177///MCULE-4399518565///PB27447///PS-3985///QC-2449///RP19674///RP19677///TRA-0197841///1-methyl-1 h-pyrazole-4-carboxylic acid///AJ-25017",null,123161,"CHEBI:74741","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74741","A member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group at position 4.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)","UPPPWUOZCSMDTR-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-methyl-1H-pyrazole-4-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)","UPPPWUOZCSMDTR-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)","UPPPWUOZCSMDTR-UHFFFAOYSA-N",0,1,0,643160,"http://pubchem.ncbi.nlm.nih.gov/compound/643160","chebi","1-methyl-1H-pyrazole-4-carboxylic acid///5952-92-1///1-Methyl-4-pyrazolecarboxylic acid///1-methylpyrazole-4-carboxylic acid///1H-pyrazole-4-carboxylic acid, 1-methyl-///CHEMBL393429///CHEBI:74741///4-Carboxy-1-methyl-1H-pyrazole///1-methylpyrazole-4-carboxylicacid///UPPPWUOZCSMDTR-UHFFFAOYSA-N///zlchem 1243///PubChem16306///PubChem20860///BAS 10145669///AC1LD6MB///AC1Q3YSK///ACMC-209me3///KSC275C4L///SCHEMBL248730///682063_ALDRICH///CTK1H5145///ZLE0018///1-methylpyrazol-4-carboxylic acid///BB_SC-6364///ACN-C001016///ACN-S004301///ALBB-000147///ZINC1088698///1-methyl-pyrazole-4-carboxylic acid///ANW-33289///BBL015776///BDBM50216522///CM-029///GEO-03720///MFCD00159641///SBB000052///STK256630///Methyl-1H-pyrazole-4-carboxylic acid///AKOS000206893///ACN-001016///CS19177///MCULE-4399518565///PB27447///PS-3985///QC-2449///RP19674///RP19677///TRA-0197841///1-methyl-1 h-pyrazole-4-carboxylic acid///AJ-25017",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7223316,2467108.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.479076385498047, 1527.682861328125), (50.652763366699219, 1434.7178955078125), (53.003250122070312, 2052.229248046875), (55.018798828125, 6805.3740234375), (60.045356750488281, 3306.79296875), (62.979518890380859, 1908.7659912109375), (65.039588928222656, 75353.875), (66.042892456054688, 2222.84619140625), (67.0550537109375, 2110.1435546875), (70.187881469726562, 1518.298828125), (72.24041748046875, 1534.6478271484375), (79.055091857910156, 3938.57177734375), (81.070648193359375, 7068.07080078125), (85.070114135742188, 1545.0823974609375), (86.006858825683594, 2138.487060546875), (86.261146545410156, 1540.549072265625), (91.054916381835938, 2498.060302734375), (93.034248352050781, 22247.1171875), (93.070808410644531, 14752.99609375), (95.049674987792969, 2938.286865234375), (98.036979675292969, 10747.2509765625), (103.05478668212891, 2685.497802734375), (107.08628082275391, 8675.697265625), (111.04450225830078, 9575.357421875), (120.05323791503906, 1946.1988525390625), (121.02909851074219, 102931.234375), (121.03997802734375, 14249.1611328125), (121.10167694091797, 1845.3599853515625), (122.03247833251953, 3876.127685546875), (144.3758544921875, 1741.834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QAFBDRSXXHEXGB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.79391395919e-08,"d":"9.79E-08"},"QAFBDRSXXHEXGB-UHFFFAOYSA-N",98314,"CHEBI:70801","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70801","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-1-yl group.","C5H6N2O2","HMDB29736","http://www.hmdb.ca/metabolites/HMDB29736",null,"InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)","QAFBDRSXXHEXGB-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"2-(1H-Imidazol-1-Yl)Acetic Acid","InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)","QAFBDRSXXHEXGB-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)","QAFBDRSXXHEXGB-UHFFFAOYSA-N",0,1,0,656129,"http://pubchem.ncbi.nlm.nih.gov/compound/656129","chebi///hmdb","2-(1H-Imidazol-1-Yl)Acetic Acid///Imidazol-1-yl-acetic acid///22884-10-2///1H-imidazole-1-acetic acid///1H-imidazol-1-ylacetic acid///(1-Imidazolyl)acetic Acid///1-Imidazoleacetic Acid///imidazol-1-ylacetic acid///imidazol-1-yl acetic acid///2-imidazol-1-ylacetic acid///CHEBI:70801///Imidazole-1-acetic acid///1-(Carboxymethyl)imidazole///UNII-WHC1J1G932///2-(1-Imidazolyl)acetic Acid///2-(imidazol-1-yl)acetic acid///CHEMBL297390///2-(imidazole-1-yl)-acetic acid///2-imidazolylacetic acid///AC1LCU9F///Imidazol-1-yl-aceticacid///AC1Q75UT///1h-imidazolylacetic acid hcl///ACMC-1CB43///SCHEMBL77978///2-(N-Imidazolyl)acetic Acid///KSC201S8N///MLS000074022///1H-imidazole-1-ylacetic acid///IMI045///WHC1J1G932///Jsp004612///[1H-imidazol-1-yl]acetic acid///CTK1A1986///QAFBDRSXXHEXGB-UHFFFAOYSA-///QAFBDRSXXHEXGB-UHFFFAOYSA-N///BB_SC-8405///HMS1684C18///HMS2349E08///Zoledronic acid related compound A///ACN-S002893///ALBB-000273///AN-102///ANW-24984///BBL001468///BDBM50026406///CI-122///MFCD01721800///SBB010182///STK260846",null,98314,"CHEBI:70801","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70801","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-1-yl group.","C5H6N2O2","HMDB29736","http://www.hmdb.ca/metabolites/HMDB29736",null,"InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)","QAFBDRSXXHEXGB-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"2-(1H-Imidazol-1-Yl)Acetic Acid","InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)","QAFBDRSXXHEXGB-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)","QAFBDRSXXHEXGB-UHFFFAOYSA-N",0,1,0,656129,"http://pubchem.ncbi.nlm.nih.gov/compound/656129","chebi///hmdb","2-(1H-Imidazol-1-Yl)Acetic Acid///Imidazol-1-yl-acetic acid///22884-10-2///1H-imidazole-1-acetic acid///1H-imidazol-1-ylacetic acid///(1-Imidazolyl)acetic Acid///1-Imidazoleacetic Acid///imidazol-1-ylacetic acid///imidazol-1-yl acetic acid///2-imidazol-1-ylacetic acid///CHEBI:70801///Imidazole-1-acetic acid///1-(Carboxymethyl)imidazole///UNII-WHC1J1G932///2-(1-Imidazolyl)acetic Acid///2-(imidazol-1-yl)acetic acid///CHEMBL297390///2-(imidazole-1-yl)-acetic acid///2-imidazolylacetic acid///AC1LCU9F///Imidazol-1-yl-aceticacid///AC1Q75UT///1h-imidazolylacetic acid hcl///ACMC-1CB43///SCHEMBL77978///2-(N-Imidazolyl)acetic Acid///KSC201S8N///MLS000074022///1H-imidazole-1-ylacetic acid///IMI045///WHC1J1G932///Jsp004612///[1H-imidazol-1-yl]acetic acid///CTK1A1986///QAFBDRSXXHEXGB-UHFFFAOYSA-///QAFBDRSXXHEXGB-UHFFFAOYSA-N///BB_SC-8405///HMS1684C18///HMS2349E08///Zoledronic acid related compound A///ACN-S002893///ALBB-000273///AN-102///ANW-24984///BBL001468///BDBM50026406///CI-122///MFCD01721800///SBB010182///STK260846",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7223316,2467108.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.479076385498047, 1527.682861328125), (50.652763366699219, 1434.7178955078125), (53.003250122070312, 2052.229248046875), (55.018798828125, 6805.3740234375), (60.045356750488281, 3306.79296875), (62.979518890380859, 1908.7659912109375), (65.039588928222656, 75353.875), (66.042892456054688, 2222.84619140625), (67.0550537109375, 2110.1435546875), (70.187881469726562, 1518.298828125), (72.24041748046875, 1534.6478271484375), (79.055091857910156, 3938.57177734375), (81.070648193359375, 7068.07080078125), (85.070114135742188, 1545.0823974609375), (86.006858825683594, 2138.487060546875), (86.261146545410156, 1540.549072265625), (91.054916381835938, 2498.060302734375), (93.034248352050781, 22247.1171875), (93.070808410644531, 14752.99609375), (95.049674987792969, 2938.286865234375), (98.036979675292969, 10747.2509765625), (103.05478668212891, 2685.497802734375), (107.08628082275391, 8675.697265625), (111.04450225830078, 9575.357421875), (120.05323791503906, 1946.1988525390625), (121.02909851074219, 102931.234375), (121.03997802734375, 14249.1611328125), (121.10167694091797, 1845.3599853515625), (122.03247833251953, 3876.127685546875), (144.3758544921875, 1741.834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FNHVVMJBCILJGA-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000428635297797,"FNHVVMJBCILJGA-UHFFFAOYSA-N",29911,"CHEBI:74740","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74740","A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 4 and 3 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-METHYLPYRAZOLE-3-CARBOXYLIC ACID","InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N",0,1,0,5324580,"http://pubchem.ncbi.nlm.nih.gov/compound/5324580","chebi","4-METHYLPYRAZOLE-3-CARBOXYLIC ACID///82231-51-4///4-methyl-1H-pyrazole-3-carboxylic acid///4-methyl-2H-pyrazole-3-carboxylic Acid///4-methyl-1H-pyrazole-5-carboxylic acid///1H-Pyrazole-3-carboxylic acid, 4-methyl-///PubChem19201///ACMC-209pnu///AC1NT5BU///SCHEMBL950861///CHEBI:74740///CTK2I6718///FNHVVMJBCILJGA-UHFFFAOYSA-N///6212AJ///ANW-37528///KM2110///ZINC26898508///AKOS006375426///AKOS022667856///TRA0032746///4-METHYLPYRAZOLE-5-CARBOXYLICACID///AJ-83193///AK-83318///HE029057///HE142574///SC-52505///SY008321///4-METHYLPYRAZOLE-5-CARBOXYLIC ACID///AB1001096///DB-075825///KB-242846///TC-126273///InChI=1/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9",null,29911,"CHEBI:74740","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74740","A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 4 and 3 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-METHYLPYRAZOLE-3-CARBOXYLIC ACID","InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","FNHVVMJBCILJGA-UHFFFAOYSA-N",0,1,0,5324580,"http://pubchem.ncbi.nlm.nih.gov/compound/5324580","chebi","4-METHYLPYRAZOLE-3-CARBOXYLIC ACID///82231-51-4///4-methyl-1H-pyrazole-3-carboxylic acid///4-methyl-2H-pyrazole-3-carboxylic Acid///4-methyl-1H-pyrazole-5-carboxylic acid///1H-Pyrazole-3-carboxylic acid, 4-methyl-///PubChem19201///ACMC-209pnu///AC1NT5BU///SCHEMBL950861///CHEBI:74740///CTK2I6718///FNHVVMJBCILJGA-UHFFFAOYSA-N///6212AJ///ANW-37528///KM2110///ZINC26898508///AKOS006375426///AKOS022667856///TRA0032746///4-METHYLPYRAZOLE-5-CARBOXYLICACID///AJ-83193///AK-83318///HE029057///HE142574///SC-52505///SY008321///4-METHYLPYRAZOLE-5-CARBOXYLIC ACID///AB1001096///DB-075825///KB-242846///TC-126273///InChI=1/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7223316,2467108.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.479076385498047, 1527.682861328125), (50.652763366699219, 1434.7178955078125), (53.003250122070312, 2052.229248046875), (55.018798828125, 6805.3740234375), (60.045356750488281, 3306.79296875), (62.979518890380859, 1908.7659912109375), (65.039588928222656, 75353.875), (66.042892456054688, 2222.84619140625), (67.0550537109375, 2110.1435546875), (70.187881469726562, 1518.298828125), (72.24041748046875, 1534.6478271484375), (79.055091857910156, 3938.57177734375), (81.070648193359375, 7068.07080078125), (85.070114135742188, 1545.0823974609375), (86.006858825683594, 2138.487060546875), (86.261146545410156, 1540.549072265625), (91.054916381835938, 2498.060302734375), (93.034248352050781, 22247.1171875), (93.070808410644531, 14752.99609375), (95.049674987792969, 2938.286865234375), (98.036979675292969, 10747.2509765625), (103.05478668212891, 2685.497802734375), (107.08628082275391, 8675.697265625), (111.04450225830078, 9575.357421875), (120.05323791503906, 1946.1988525390625), (121.02909851074219, 102931.234375), (121.03997802734375, 14249.1611328125), (121.10167694091797, 1845.3599853515625), (122.03247833251953, 3876.127685546875), (144.3758544921875, 1741.834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HLYYXPDTFLUERX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",4.38163163161E-4,"HLYYXPDTFLUERX-UHFFFAOYSA-N",42694,"CHEBI:74742","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74742","A member of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 3 and 4 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"3-Methyl-1H-pyrazole-4-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N",0,1,0,557600,"http://pubchem.ncbi.nlm.nih.gov/compound/557600","chebi","3-Methyl-1H-pyrazole-4-carboxylic acid///40704-11-8///5-methyl-1H-pyrazole-4-carboxylic acid///3-Methylpyrazole-4-carboxylic acid///1035225-22-9///HLYYXPDTFLUERX-UHFFFAOYSA-N///3-methyl-pyrazole-4-carboxylic acid///3-methyl-2H-pyrazole-4-carboxylic acid///ZERO/005275///AC1LBGKW///AC1Q2ETV///AC1Q2Q5C///AC1Q5UC6///KSC235M6H///SCHEMBL263529///644919_ALDRICH///CHEBI:74742///CTK1D5663///CTK8B7521///BB_SC-6431///BB_SC-7363///5-Methylpyrazole-4-carboxylic acid///ALBB-005391///ZINC8700060///ANW-48874///ANW-57560///AR-1F4574///BBL011874///MFCD00608153///SBB013290///STK500937///AKOS000111464///AKOS000263856///AKOS025394089///AB06539///CS18295///MCULE-3024852965///RP19616///RP19679///1H-Pyrazole-4-carboxylicacid, 3-methyl-///AJ-58330///AJ-70859///AK-39586///AK-76108///BAS 10143383///BR-39586///HE021541///HE147644///KB-32683///KB-99214///SC-53982///SY013801///TS-01652///1H-Pyrazole-4-carboxylic acid, 3-methyl-///3-Methyl-1H-pyrazole-4-carboxylic acid #///AB0024785///ST2417785///ST4113240///TC-146305///TL8002957///TR-032273///4CH-012985///BB 0216334///BB 0237696///FT-0677171///W6126///3-METHYL-1H-PYRAZOLE-4-CARBOXYLICACID///EN300-27672///L-3600///S-4450///A825247///A1-00168///I04-4607///T6980951///F3379-1064",null,42694,"CHEBI:74742","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74742","A member of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 3 and 4 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"3-Methyl-1H-pyrazole-4-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)","HLYYXPDTFLUERX-UHFFFAOYSA-N",0,1,0,557600,"http://pubchem.ncbi.nlm.nih.gov/compound/557600","chebi","3-Methyl-1H-pyrazole-4-carboxylic acid///40704-11-8///5-methyl-1H-pyrazole-4-carboxylic acid///3-Methylpyrazole-4-carboxylic acid///1035225-22-9///HLYYXPDTFLUERX-UHFFFAOYSA-N///3-methyl-pyrazole-4-carboxylic acid///3-methyl-2H-pyrazole-4-carboxylic acid///ZERO/005275///AC1LBGKW///AC1Q2ETV///AC1Q2Q5C///AC1Q5UC6///KSC235M6H///SCHEMBL263529///644919_ALDRICH///CHEBI:74742///CTK1D5663///CTK8B7521///BB_SC-6431///BB_SC-7363///5-Methylpyrazole-4-carboxylic acid///ALBB-005391///ZINC8700060///ANW-48874///ANW-57560///AR-1F4574///BBL011874///MFCD00608153///SBB013290///STK500937///AKOS000111464///AKOS000263856///AKOS025394089///AB06539///CS18295///MCULE-3024852965///RP19616///RP19679///1H-Pyrazole-4-carboxylicacid, 3-methyl-///AJ-58330///AJ-70859///AK-39586///AK-76108///BAS 10143383///BR-39586///HE021541///HE147644///KB-32683///KB-99214///SC-53982///SY013801///TS-01652///1H-Pyrazole-4-carboxylic acid, 3-methyl-///3-Methyl-1H-pyrazole-4-carboxylic acid #///AB0024785///ST2417785///ST4113240///TC-146305///TL8002957///TR-032273///4CH-012985///BB 0216334///BB 0237696///FT-0677171///W6126///3-METHYL-1H-PYRAZOLE-4-CARBOXYLICACID///EN300-27672///L-3600///S-4450///A825247///A1-00168///I04-4607///T6980951///F3379-1064",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7223316,2467108.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.479076385498047, 1527.682861328125), (50.652763366699219, 1434.7178955078125), (53.003250122070312, 2052.229248046875), (55.018798828125, 6805.3740234375), (60.045356750488281, 3306.79296875), (62.979518890380859, 1908.7659912109375), (65.039588928222656, 75353.875), (66.042892456054688, 2222.84619140625), (67.0550537109375, 2110.1435546875), (70.187881469726562, 1518.298828125), (72.24041748046875, 1534.6478271484375), (79.055091857910156, 3938.57177734375), (81.070648193359375, 7068.07080078125), (85.070114135742188, 1545.0823974609375), (86.006858825683594, 2138.487060546875), (86.261146545410156, 1540.549072265625), (91.054916381835938, 2498.060302734375), (93.034248352050781, 22247.1171875), (93.070808410644531, 14752.99609375), (95.049674987792969, 2938.286865234375), (98.036979675292969, 10747.2509765625), (103.05478668212891, 2685.497802734375), (107.08628082275391, 8675.697265625), (111.04450225830078, 9575.357421875), (120.05323791503906, 1946.1988525390625), (121.02909851074219, 102931.234375), (121.03997802734375, 14249.1611328125), (121.10167694091797, 1845.3599853515625), (122.03247833251953, 3876.127685546875), (144.3758544921875, 1741.834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XBCXJKGHPABGSD-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.84980258226E-4,"XBCXJKGHPABGSD-UHFFFAOYSA-N",139170,"CHEBI:69445","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69445","A pyrimidone that is uracil with a methyl group substituent at position 1.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-METHYLURACIL","InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N",0,1,0,12009,"http://pubchem.ncbi.nlm.nih.gov/compound/12009","chebi","1-METHYLURACIL///615-77-0///1-Methyl-2,4(1H,3H)-pyrimidinedione///1-methylpyrimidine-2,4(1H,3H)-dione///1-methylpyrimidine-2,4-dione///Uracil, 1-methyl-///2,4(1H,3H)-Pyrimidinedione, 1-methyl-///XBCXJKGHPABGSD-UHFFFAOYSA-N///NSC44432///NSC 44432///27942-00-3///ST51038140///AC1L1YN3///AC1Q3YW3///SCHEMBL35355///Uracil, 1-methyl- (8CI)///293768_ALDRICH///SCHEMBL12677264///CHEBI:69445///CTK4G0503///HMS1741M02///ZINC409298///1-methyl-1h-pyrimidine-2,4-dione///2,3H)-Pyrimidinedione, 1-methyl-///GEO-01979///NSC-44432///ZINC00409298///2,4(1H,3H)-Pyrimidinedione,methyl-///AKOS001204335///MCULE-4954410074///VP50016///AK307490///AN-46578///HC210055///HE000443///HE177918///HE177919///SC-69827///ZB013928///1-Methyl-2,4(1H,3H)-pyrimidinedione #///1-methyl-1,3-dihydropyrimidine-2,4-dione///AB0113765///DB-053936///KB-160013///FT-0608099///EN300-23560///W-6320///2,4(1H,3H)-Pyrimidinedione, 1-methyl- (9CI)///A833314///I03-1542",null,139170,"CHEBI:69445","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69445","A pyrimidone that is uracil with a methyl group substituent at position 1.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-METHYLURACIL","InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","XBCXJKGHPABGSD-UHFFFAOYSA-N",0,1,0,12009,"http://pubchem.ncbi.nlm.nih.gov/compound/12009","chebi","1-METHYLURACIL///615-77-0///1-Methyl-2,4(1H,3H)-pyrimidinedione///1-methylpyrimidine-2,4(1H,3H)-dione///1-methylpyrimidine-2,4-dione///Uracil, 1-methyl-///2,4(1H,3H)-Pyrimidinedione, 1-methyl-///XBCXJKGHPABGSD-UHFFFAOYSA-N///NSC44432///NSC 44432///27942-00-3///ST51038140///AC1L1YN3///AC1Q3YW3///SCHEMBL35355///Uracil, 1-methyl- (8CI)///293768_ALDRICH///SCHEMBL12677264///CHEBI:69445///CTK4G0503///HMS1741M02///ZINC409298///1-methyl-1h-pyrimidine-2,4-dione///2,3H)-Pyrimidinedione, 1-methyl-///GEO-01979///NSC-44432///ZINC00409298///2,4(1H,3H)-Pyrimidinedione,methyl-///AKOS001204335///MCULE-4954410074///VP50016///AK307490///AN-46578///HC210055///HE000443///HE177918///HE177919///SC-69827///ZB013928///1-Methyl-2,4(1H,3H)-pyrimidinedione #///1-methyl-1,3-dihydropyrimidine-2,4-dione///AB0113765///DB-053936///KB-160013///FT-0608099///EN300-23560///W-6320///2,4(1H,3H)-Pyrimidinedione, 1-methyl- (9CI)///A833314///I03-1542",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7223316,2467108.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.479076385498047, 1527.682861328125), (50.652763366699219, 1434.7178955078125), (53.003250122070312, 2052.229248046875), (55.018798828125, 6805.3740234375), (60.045356750488281, 3306.79296875), (62.979518890380859, 1908.7659912109375), (65.039588928222656, 75353.875), (66.042892456054688, 2222.84619140625), (67.0550537109375, 2110.1435546875), (70.187881469726562, 1518.298828125), (72.24041748046875, 1534.6478271484375), (79.055091857910156, 3938.57177734375), (81.070648193359375, 7068.07080078125), (85.070114135742188, 1545.0823974609375), (86.006858825683594, 2138.487060546875), (86.261146545410156, 1540.549072265625), (91.054916381835938, 2498.060302734375), (93.034248352050781, 22247.1171875), (93.070808410644531, 14752.99609375), (95.049674987792969, 2938.286865234375), (98.036979675292969, 10747.2509765625), (103.05478668212891, 2685.497802734375), (107.08628082275391, 8675.697265625), (111.04450225830078, 9575.357421875), (120.05323791503906, 1946.1988525390625), (121.02909851074219, 102931.234375), (121.03997802734375, 14249.1611328125), (121.10167694091797, 1845.3599853515625), (122.03247833251953, 3876.127685546875), (144.3758544921875, 1741.834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QAVYOWFNXMHVEL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000383256457714,"QAVYOWFNXMHVEL-UHFFFAOYSA-N",242,{"$nulls":3},"C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methylpyridazine-3,6-diol","InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N",0,1,0,79826,"http://pubchem.ncbi.nlm.nih.gov/compound/79826","MetAtlas","4-Methylpyridazine-3,6-diol///3,6-Dihydroxy-4-methylpyridazine///5754-18-7///4-Methyl-3,6-pyridazinediol///1,2-Dihydro-4-methyl-3,6-pyridazinedione///4-methyl-1,2-dihydropyridazine-3,6-dione///QAVYOWFNXMHVEL-UHFFFAOYSA-N///STK359432///4-Methyl-1,2-dihydro-pyridazine-3,6-dione///3,6-Pyridazinedione, 1,2-dihydro-4-methyl-///AC-907/30003041///3, 1,2-dihydro-4-methyl-///2-Butenedioic acid, cyclic hydrazide, (Z)-///NSC58527///ACMC-1AQJA///4-Methylmaleic hydrazide///AC1Q6CEH///Methylmaleic Acid Hydrazide///KSC495K0D///SCHEMBL344367///668141_ALDRICH///AC1L2Y86///SCHEMBL10722226///4-Methyl-3,6-pyridazinediol #///CTK3J5501///CTK8E1622///EBD27509///NSC48830///ZINC8616895///EINECS 227-276-7///ANW-45101///AR-1G3815///GEO-01105///NSC-48830///NSC-58527///RW2867///SBB079260///AKOS003397543///AKOS005258366///Pyridazine, 3,6-dihydroxy-4-methyl-///CD-1614///MCULE-6634066970///NE10852///PB15638///QC-2523///4-METHYL-3,6-DIHYDROXYPYRIDAZINE///AJ-57772///AK-59829///HE019858///HE130649///KB-28925///KB-98257///SY020308///AB0009648///AB1011571///AI3-62484///DB-028315///KB-242847///ST2405901///TC-072599///TL8007090///4CH-018250///FT-0688098///M2182///C-8000///W-200440///I14-10641///2-Butenedioic acid, 2-methyl-, cyclic hydrazide, (Z)-",null,242,{"$nulls":3},"C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methylpyridazine-3,6-diol","InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N",0,1,0,79826,"http://pubchem.ncbi.nlm.nih.gov/compound/79826","MetAtlas","4-Methylpyridazine-3,6-diol///3,6-Dihydroxy-4-methylpyridazine///5754-18-7///4-Methyl-3,6-pyridazinediol///1,2-Dihydro-4-methyl-3,6-pyridazinedione///4-methyl-1,2-dihydropyridazine-3,6-dione///QAVYOWFNXMHVEL-UHFFFAOYSA-N///STK359432///4-Methyl-1,2-dihydro-pyridazine-3,6-dione///3,6-Pyridazinedione, 1,2-dihydro-4-methyl-///AC-907/30003041///3, 1,2-dihydro-4-methyl-///2-Butenedioic acid, cyclic hydrazide, (Z)-///NSC58527///ACMC-1AQJA///4-Methylmaleic hydrazide///AC1Q6CEH///Methylmaleic Acid Hydrazide///KSC495K0D///SCHEMBL344367///668141_ALDRICH///AC1L2Y86///SCHEMBL10722226///4-Methyl-3,6-pyridazinediol #///CTK3J5501///CTK8E1622///EBD27509///NSC48830///ZINC8616895///EINECS 227-276-7///ANW-45101///AR-1G3815///GEO-01105///NSC-48830///NSC-58527///RW2867///SBB079260///AKOS003397543///AKOS005258366///Pyridazine, 3,6-dihydroxy-4-methyl-///CD-1614///MCULE-6634066970///NE10852///PB15638///QC-2523///4-METHYL-3,6-DIHYDROXYPYRIDAZINE///AJ-57772///AK-59829///HE019858///HE130649///KB-28925///KB-98257///SY020308///AB0009648///AB1011571///AI3-62484///DB-028315///KB-242847///ST2405901///TC-072599///TL8007090///4CH-018250///FT-0688098///M2182///C-8000///W-200440///I14-10641///2-Butenedioic acid, 2-methyl-, cyclic hydrazide, (Z)-",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7223316,2467108.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.479076385498047, 1527.682861328125), (50.652763366699219, 1434.7178955078125), (53.003250122070312, 2052.229248046875), (55.018798828125, 6805.3740234375), (60.045356750488281, 3306.79296875), (62.979518890380859, 1908.7659912109375), (65.039588928222656, 75353.875), (66.042892456054688, 2222.84619140625), (67.0550537109375, 2110.1435546875), (70.187881469726562, 1518.298828125), (72.24041748046875, 1534.6478271484375), (79.055091857910156, 3938.57177734375), (81.070648193359375, 7068.07080078125), (85.070114135742188, 1545.0823974609375), (86.006858825683594, 2138.487060546875), (86.261146545410156, 1540.549072265625), (91.054916381835938, 2498.060302734375), (93.034248352050781, 22247.1171875), (93.070808410644531, 14752.99609375), (95.049674987792969, 2938.286865234375), (98.036979675292969, 10747.2509765625), (103.05478668212891, 2685.497802734375), (107.08628082275391, 8675.697265625), (111.04450225830078, 9575.357421875), (120.05323791503906, 1946.1988525390625), (121.02909851074219, 102931.234375), (121.03997802734375, 14249.1611328125), (121.10167694091797, 1845.3599853515625), (122.03247833251953, 3876.127685546875), (144.3758544921875, 1741.834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WUJUYHMGDPTLMG-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.70345818677e-05,"d":"3.70E-05"},"WUJUYHMGDPTLMG-UHFFFAOYSA-N",137374,"CHEBI:70806","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70806","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-2-yl group.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9)","WUJUYHMGDPTLMG-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"2-(1H-Imidazol-2-yl)acetic acid","InChI=1S/C5H6N2O2/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9)","WUJUYHMGDPTLMG-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9)","WUJUYHMGDPTLMG-UHFFFAOYSA-N",0,1,0,17935379,"http://pubchem.ncbi.nlm.nih.gov/compound/17935379","chebi","2-(1H-Imidazol-2-yl)acetic acid///189502-92-9///1H-Imidazole-2-acetic acid///1H-imidazol-2-ylacetic acid///UNII-Y47072X58S///CHEBI:70806///CHEMBL1773936///2-Imidazoleacetic acid///Imidazole-2-acetic acid///imidazol-2-ylacetic acid///SCHEMBL360337///CHEMBL1789635///CTK1C1325///6377AD///9876AA///ANW-61911///BDBM50026407///STL454233///ZINC66348452///AKOS004117857///ACN-000320///Y47072X58S///AK-78075///BC237657///HE274658///QC-11612///SC-22264///DB-065694///KB-218930///TC-150656///4CH-004464///ST24039074///I14-13799",null,137374,"CHEBI:70806","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70806","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-2-yl group.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9)","WUJUYHMGDPTLMG-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"2-(1H-Imidazol-2-yl)acetic acid","InChI=1S/C5H6N2O2/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9)","WUJUYHMGDPTLMG-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9)","WUJUYHMGDPTLMG-UHFFFAOYSA-N",0,1,0,17935379,"http://pubchem.ncbi.nlm.nih.gov/compound/17935379","chebi","2-(1H-Imidazol-2-yl)acetic acid///189502-92-9///1H-Imidazole-2-acetic acid///1H-imidazol-2-ylacetic acid///UNII-Y47072X58S///CHEBI:70806///CHEMBL1773936///2-Imidazoleacetic acid///Imidazole-2-acetic acid///imidazol-2-ylacetic acid///SCHEMBL360337///CHEMBL1789635///CTK1C1325///6377AD///9876AA///ANW-61911///BDBM50026407///STL454233///ZINC66348452///AKOS004117857///ACN-000320///Y47072X58S///AK-78075///BC237657///HE274658///QC-11612///SC-22264///DB-065694///KB-218930///TC-150656///4CH-004464///ST24039074///I14-13799",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7223316,2467108.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.479076385498047, 1527.682861328125), (50.652763366699219, 1434.7178955078125), (53.003250122070312, 2052.229248046875), (55.018798828125, 6805.3740234375), (60.045356750488281, 3306.79296875), (62.979518890380859, 1908.7659912109375), (65.039588928222656, 75353.875), (66.042892456054688, 2222.84619140625), (67.0550537109375, 2110.1435546875), (70.187881469726562, 1518.298828125), (72.24041748046875, 1534.6478271484375), (79.055091857910156, 3938.57177734375), (81.070648193359375, 7068.07080078125), (85.070114135742188, 1545.0823974609375), (86.006858825683594, 2138.487060546875), (86.261146545410156, 1540.549072265625), (91.054916381835938, 2498.060302734375), (93.034248352050781, 22247.1171875), (93.070808410644531, 14752.99609375), (95.049674987792969, 2938.286865234375), (98.036979675292969, 10747.2509765625), (103.05478668212891, 2685.497802734375), (107.08628082275391, 8675.697265625), (111.04450225830078, 9575.357421875), (120.05323791503906, 1946.1988525390625), (121.02909851074219, 102931.234375), (121.03997802734375, 14249.1611328125), (121.10167694091797, 1845.3599853515625), (122.03247833251953, 3876.127685546875), (144.3758544921875, 1741.834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VPLZGVOSFFCKFC-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000273435122387,"VPLZGVOSFFCKFC-UHFFFAOYSA-N",129732,"CHEBI:74732","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74732","A pyrimidone that is uracil with a methyl group at position 3.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"3-Methyluracil","InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N",0,1,0,79066,"http://pubchem.ncbi.nlm.nih.gov/compound/79066","chebi///wikidata","3-Methyluracil///3-methylpyrimidine-2,4(1H,3H)-dione///608-34-4///Uracil, methyl-///3-methyl-1H-pyrimidine-2,4-dione///3-MeU///Methyl-2,4(1H,3H)-pyrimidinedione///2,4(1H,3H)-Pyrimidinedione, methyl-///3-methyl-2,4(1H,3H)-pyrimidinedione///2,4(1H,3H)-Pyrimidinedione, 3-methyl-///2(1H)-Pyrimidinone, 6-hydroxy-1-methyl-///AC-907/25014072///3-methyl-1,3-dihydropyrimidine-2,4-dione///3-methyl uracil///[3H]-Methyluracil///AC1L2WKY///AC1Q6CT9///SCHEMBL40761///M6631_SIGMA///SCHEMBL13242249///CHEBI:74732///CTK1I0040///CTK5B2314///2,4-Dihydroxy-3-methylpyrimidine///VPLZGVOSFFCKFC-UHFFFAOYSA-N///NSC45626///ZINC8765763///2,3H)-Pyrimidinedione, 3-methyl-///AR-1F4581///MFCD00038014///NSC 45626///NSC-45626///SBB004255///ZINC08765763///AKOS002304012///AKOS003348643///MCULE-5392412214///2,4(1H,3H)-Pyrimidinedione,3-methyl-///AJ-59255///AK154827///HE029055///HE196640///HE211126///KB-32654///LS-158699///FT-0692244///ST45025089///2,4(1H,3H)-Pyrimidinedione, 3-methyl- (9CI)///W-203272///InChI=1/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9",null,129732,"CHEBI:74732","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74732","A pyrimidone that is uracil with a methyl group at position 3.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"3-Methyluracil","InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)","VPLZGVOSFFCKFC-UHFFFAOYSA-N",0,1,0,79066,"http://pubchem.ncbi.nlm.nih.gov/compound/79066","chebi///wikidata","3-Methyluracil///3-methylpyrimidine-2,4(1H,3H)-dione///608-34-4///Uracil, methyl-///3-methyl-1H-pyrimidine-2,4-dione///3-MeU///Methyl-2,4(1H,3H)-pyrimidinedione///2,4(1H,3H)-Pyrimidinedione, methyl-///3-methyl-2,4(1H,3H)-pyrimidinedione///2,4(1H,3H)-Pyrimidinedione, 3-methyl-///2(1H)-Pyrimidinone, 6-hydroxy-1-methyl-///AC-907/25014072///3-methyl-1,3-dihydropyrimidine-2,4-dione///3-methyl uracil///[3H]-Methyluracil///AC1L2WKY///AC1Q6CT9///SCHEMBL40761///M6631_SIGMA///SCHEMBL13242249///CHEBI:74732///CTK1I0040///CTK5B2314///2,4-Dihydroxy-3-methylpyrimidine///VPLZGVOSFFCKFC-UHFFFAOYSA-N///NSC45626///ZINC8765763///2,3H)-Pyrimidinedione, 3-methyl-///AR-1F4581///MFCD00038014///NSC 45626///NSC-45626///SBB004255///ZINC08765763///AKOS002304012///AKOS003348643///MCULE-5392412214///2,4(1H,3H)-Pyrimidinedione,3-methyl-///AJ-59255///AK154827///HE029055///HE196640///HE211126///KB-32654///LS-158699///FT-0692244///ST45025089///2,4(1H,3H)-Pyrimidinedione, 3-methyl- (9CI)///W-203272///InChI=1/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7223316,2467108.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.479076385498047, 1527.682861328125), (50.652763366699219, 1434.7178955078125), (53.003250122070312, 2052.229248046875), (55.018798828125, 6805.3740234375), (60.045356750488281, 3306.79296875), (62.979518890380859, 1908.7659912109375), (65.039588928222656, 75353.875), (66.042892456054688, 2222.84619140625), (67.0550537109375, 2110.1435546875), (70.187881469726562, 1518.298828125), (72.24041748046875, 1534.6478271484375), (79.055091857910156, 3938.57177734375), (81.070648193359375, 7068.07080078125), (85.070114135742188, 1545.0823974609375), (86.006858825683594, 2138.487060546875), (86.261146545410156, 1540.549072265625), (91.054916381835938, 2498.060302734375), (93.034248352050781, 22247.1171875), (93.070808410644531, 14752.99609375), (95.049674987792969, 2938.286865234375), (98.036979675292969, 10747.2509765625), (103.05478668212891, 2685.497802734375), (107.08628082275391, 8675.697265625), (111.04450225830078, 9575.357421875), (120.05323791503906, 1946.1988525390625), (121.02909851074219, 102931.234375), (121.03997802734375, 14249.1611328125), (121.10167694091797, 1845.3599853515625), (122.03247833251953, 3876.127685546875), (144.3758544921875, 1741.834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WSMQKESQZFQMFW-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000462671719877,"WSMQKESQZFQMFW-UHFFFAOYSA-N",136805,"CHEBI:74739","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74739","A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 5 and 3 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"5-Methyl-1H-pyrazole-3-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N",0,1,0,9822,"http://pubchem.ncbi.nlm.nih.gov/compound/9822","chebi","5-Methyl-1H-pyrazole-3-carboxylic acid///402-61-9///3-methyl-1H-pyrazole-5-carboxylic acid///696-22-0///5-METHYLPYRAZOLE-3-CARBOXYLIC ACID///3-Methylpyrazole-5-carboxylic acid///5-Methyl-2H-pyrazole-3-carboxylic acid///5-methylpyrazole-3-carboxylicacid///Pyrazole-3-carboxylic acid, 5-methyl-///1H-Pyrazole-3-carboxylicacid, 5-methyl-///CHEMBL391574///CHEBI:74739///WSMQKESQZFQMFW-UHFFFAOYSA-N///5-Methyl-2H-pyrazole-3-carboxylicacid///BRN 0002906///3-METHYL-1H-PYRAZOLE-5-CARBOXYLICACID///U 19425///F2120-0002///644927_ALDRICH///InChI=1/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9///PubChem7842///AC1L1TWG///AC1Q5UGY///5-methyl-3-carboxyl-pyrazole///KSC236G1N///SCHEMBL220072///AC1Q2H92///ARONIS001555///UNII-U71778T48T///CTK1D6316///CTK8D4155///3-Carboxy-5-methyl-1H-pyrazole///NSC1408///BB_SC-1241///3-Methyl-5-Pyrazolecarboxylic Acid///ACN-P001119///ACT03800///ALBB-006653///NSC-1408///ZINC3982495///ANW-50811///AR-1G0261///BBL008120///BDBM50211362///CL3431///HTS000463///MFCD00090754///MFCD00462235///SBB019482///STK012600",null,136805,"CHEBI:74739","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74739","A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 5 and 3 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"5-Methyl-1H-pyrazole-3-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N",0,1,0,9822,"http://pubchem.ncbi.nlm.nih.gov/compound/9822","chebi","5-Methyl-1H-pyrazole-3-carboxylic acid///402-61-9///3-methyl-1H-pyrazole-5-carboxylic acid///696-22-0///5-METHYLPYRAZOLE-3-CARBOXYLIC ACID///3-Methylpyrazole-5-carboxylic acid///5-Methyl-2H-pyrazole-3-carboxylic acid///5-methylpyrazole-3-carboxylicacid///Pyrazole-3-carboxylic acid, 5-methyl-///1H-Pyrazole-3-carboxylicacid, 5-methyl-///CHEMBL391574///CHEBI:74739///WSMQKESQZFQMFW-UHFFFAOYSA-N///5-Methyl-2H-pyrazole-3-carboxylicacid///BRN 0002906///3-METHYL-1H-PYRAZOLE-5-CARBOXYLICACID///U 19425///F2120-0002///644927_ALDRICH///InChI=1/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9///PubChem7842///AC1L1TWG///AC1Q5UGY///5-methyl-3-carboxyl-pyrazole///KSC236G1N///SCHEMBL220072///AC1Q2H92///ARONIS001555///UNII-U71778T48T///CTK1D6316///CTK8D4155///3-Carboxy-5-methyl-1H-pyrazole///NSC1408///BB_SC-1241///3-Methyl-5-Pyrazolecarboxylic Acid///ACN-P001119///ACT03800///ALBB-006653///NSC-1408///ZINC3982495///ANW-50811///AR-1G0261///BBL008120///BDBM50211362///CL3431///HTS000463///MFCD00090754///MFCD00462235///SBB019482///STK012600",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7223316,2467108.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.479076385498047, 1527.682861328125), (50.652763366699219, 1434.7178955078125), (53.003250122070312, 2052.229248046875), (55.018798828125, 6805.3740234375), (60.045356750488281, 3306.79296875), (62.979518890380859, 1908.7659912109375), (65.039588928222656, 75353.875), (66.042892456054688, 2222.84619140625), (67.0550537109375, 2110.1435546875), (70.187881469726562, 1518.298828125), (72.24041748046875, 1534.6478271484375), (79.055091857910156, 3938.57177734375), (81.070648193359375, 7068.07080078125), (85.070114135742188, 1545.0823974609375), (86.006858825683594, 2138.487060546875), (86.261146545410156, 1540.549072265625), (91.054916381835938, 2498.060302734375), (93.034248352050781, 22247.1171875), (93.070808410644531, 14752.99609375), (95.049674987792969, 2938.286865234375), (98.036979675292969, 10747.2509765625), (103.05478668212891, 2685.497802734375), (107.08628082275391, 8675.697265625), (111.04450225830078, 9575.357421875), (120.05323791503906, 1946.1988525390625), (121.02909851074219, 102931.234375), (121.03997802734375, 14249.1611328125), (121.10167694091797, 1845.3599853515625), (122.03247833251953, 3876.127685546875), (144.3758544921875, 1741.834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YBFIKNNFQIBIQZ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.91927948232E-5,"d":"3.92E-05"},"YBFIKNNFQIBIQZ-UHFFFAOYSA-N",145739,"CHEBI:74738","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74738","A member of the class of pyrazoles that is  N-methylpyrazole substituted by a carboxy group at position 3.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-Methyl-1H-pyrazole-3-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N",0,1,0,573176,"http://pubchem.ncbi.nlm.nih.gov/compound/573176","chebi","1-Methyl-1H-pyrazole-3-carboxylic acid///25016-20-0///1-methylpyrazole-3-carboxylic acid///1H-Pyrazole-3-carboxylic acid, 1-methyl-///3-Carboxy-1-methyl-1H-pyrazole///YBFIKNNFQIBIQZ-UHFFFAOYSA-N///n-methylpyrazole-3-carboxylic acid///BAS 10157042///ZERO/005517///zlchem 1152///AC1LCAYY///ACMC-209ggi///AC1Q3YVX///AC1Q5UGS///SCHEMBL263713///CHEBI:74738///CTK1A1356///ZLD0621///BB_SC-6189///ACN-P000886///ACT07621///ALBB-004719///ZINC1088696///ANW-25600///AR-1K7799///BBL013088///MFCD00464254///SBB000008///STK315907///AKOS000304127///CM-1601///CS18190///MCULE-3162926527///PB29090///PS-4011///Pyrazole-3-carboxylic acid, 1-methyl-///RP00803///TRA0078542///1H-Pyrazole-3-carboxylicacid, 1-methyl-///AJ-25015///AK-79303///HE025343///HE178285///KB-12790///SC-48405///ST044226///SY005921///1-Methyl-1h-4-pyrazole-3-carboxylic acid///1-Methyl-1H-pyrazole-3-carboxylic acid #///AB0003905",null,145739,"CHEBI:74738","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74738","A member of the class of pyrazoles that is  N-methylpyrazole substituted by a carboxy group at position 3.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"1-Methyl-1H-pyrazole-3-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N",0,1,0,573176,"http://pubchem.ncbi.nlm.nih.gov/compound/573176","chebi","1-Methyl-1H-pyrazole-3-carboxylic acid///25016-20-0///1-methylpyrazole-3-carboxylic acid///1H-Pyrazole-3-carboxylic acid, 1-methyl-///3-Carboxy-1-methyl-1H-pyrazole///YBFIKNNFQIBIQZ-UHFFFAOYSA-N///n-methylpyrazole-3-carboxylic acid///BAS 10157042///ZERO/005517///zlchem 1152///AC1LCAYY///ACMC-209ggi///AC1Q3YVX///AC1Q5UGS///SCHEMBL263713///CHEBI:74738///CTK1A1356///ZLD0621///BB_SC-6189///ACN-P000886///ACT07621///ALBB-004719///ZINC1088696///ANW-25600///AR-1K7799///BBL013088///MFCD00464254///SBB000008///STK315907///AKOS000304127///CM-1601///CS18190///MCULE-3162926527///PB29090///PS-4011///Pyrazole-3-carboxylic acid, 1-methyl-///RP00803///TRA0078542///1H-Pyrazole-3-carboxylicacid, 1-methyl-///AJ-25015///AK-79303///HE025343///HE178285///KB-12790///SC-48405///ST044226///SY005921///1-Methyl-1h-4-pyrazole-3-carboxylic acid///1-Methyl-1H-pyrazole-3-carboxylic acid #///AB0003905",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.7223316,2467108.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.479076385498047, 1527.682861328125), (50.652763366699219, 1434.7178955078125), (53.003250122070312, 2052.229248046875), (55.018798828125, 6805.3740234375), (60.045356750488281, 3306.79296875), (62.979518890380859, 1908.7659912109375), (65.039588928222656, 75353.875), (66.042892456054688, 2222.84619140625), (67.0550537109375, 2110.1435546875), (70.187881469726562, 1518.298828125), (72.24041748046875, 1534.6478271484375), (79.055091857910156, 3938.57177734375), (81.070648193359375, 7068.07080078125), (85.070114135742188, 1545.0823974609375), (86.006858825683594, 2138.487060546875), (86.261146545410156, 1540.549072265625), (91.054916381835938, 2498.060302734375), (93.034248352050781, 22247.1171875), (93.070808410644531, 14752.99609375), (95.049674987792969, 2938.286865234375), (98.036979675292969, 10747.2509765625), (103.05478668212891, 2685.497802734375), (107.08628082275391, 8675.697265625), (111.04450225830078, 9575.357421875), (120.05323791503906, 1946.1988525390625), (121.02909851074219, 102931.234375), (121.03997802734375, 14249.1611328125), (121.10167694091797, 1845.3599853515625), (122.03247833251953, 3876.127685546875), (144.3758544921875, 1741.834716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RMEAVYUMFHJQAD-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.65938560571e-05,"d":"3.66E-05"},"RMEAVYUMFHJQAD-UHFFFAOYSA-N",107848,"CHEBI:43615","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:43615","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by a 2H-imidazol-4-yl group.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)","RMEAVYUMFHJQAD-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"2h-Imidazol-4-Ylacetic Acid","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)","RMEAVYUMFHJQAD-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)","RMEAVYUMFHJQAD-UHFFFAOYSA-N",0,1,0,49867164,"http://pubchem.ncbi.nlm.nih.gov/compound/49867164","chebi","2h-Imidazol-4-Ylacetic Acid///2-(2H-imidazol-4-yl)ethanoic acid///CHEBI:43615",null,107848,"CHEBI:43615","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:43615","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by a 2H-imidazol-4-yl group.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)","RMEAVYUMFHJQAD-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"2h-Imidazol-4-Ylacetic Acid","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)","RMEAVYUMFHJQAD-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)","RMEAVYUMFHJQAD-UHFFFAOYSA-N",0,1,0,49867164,"http://pubchem.ncbi.nlm.nih.gov/compound/49867164","chebi","2h-Imidazol-4-Ylacetic Acid///2-(2H-imidazol-4-yl)ethanoic acid///CHEBI:43615",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.4523974,4309667,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018688201904297, 1975.9427490234375), (57.178531646728516, 1725.4810791015625), (64.928298950195312, 2435.248046875), (65.039627075195312, 23439.2734375), (81.070869445800781, 2605.165771484375), (93.034278869628906, 16323.49609375), (98.037025451660156, 4389.8876953125), (104.12066650390625, 1704.2684326171875), (107.08644866943359, 7380.28466796875), (111.04469299316406, 4510.1806640625), (121.02910614013672, 137733.71875), (121.03969573974609, 9139.130859375), (122.03216552734375, 3868.506591796875), (123.96536254882812, 3749.61962890625), (124.968994140625, 2178.17919921875), (142.02311706542969, 1940.5386962890625), (147.27403259277344, 2066.9716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_LGRFSURHDFAFJT-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0153985707322,"LGRFSURHDFAFJT-UHFFFAOYSA-N",67476,"CHEBI:36605","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36605","The cyclic dicarboxylic anhydride that is the anhydride of phthalic acid.","C8H4O3",{"$nulls":3},"InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",{"$nulls":6},148.016043988,"PHTHALIC ANHYDRIDE","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",0,1,0,6811,"http://pubchem.ncbi.nlm.nih.gov/compound/6811","chebi///wikidata","PHTHALIC ANHYDRIDE///Isobenzofuran-1,3-dione///1,3-Isobenzofurandione///85-44-9///1,3-Dioxophthalan///1,3-Phthalandione///2-Benzofuran-1,3-dione///Phthalsaeureanhydrid///Phthalic acid anhydride///o-Phthalic acid anhydride///Phthalandione///Retarder esen///Retarder AK///Retarder PD///Vulkalent B/C///ESEN///1,2-Benzenedicarboxylic acid anhydride///Anidride ftalica///Ftaalzuuranhydride///Ftalowy bezwodnik///Anhydride phtalique///1,2-Benzenedicarboxylic anhydride///Ftalanhydrid///phtalic anhydride///Vulkalent B///NCI-C03601///Wiltrol P///RCRA waste number U190///TGL 6525///Ftalanhydrid [Czech]///CHEBI:36605///Anhydrid kyseliny ftalove///NSC 10431///Ftaalzuuranhydride [Dutch]///RCRA waste no. U190///UNII-UVL263I5BJ///1,3-dihydro-2-benzofuran-1,3-dione///Anidride ftalica [Italian]///Ftalowy bezwodnik [Polish]///Phthalic anhydride (molten)///Anhydride phtalique [French]///Isobenzofuran, 1,3-dihydro-1,3-dioxo-///Phthalsaeureanhydrid [German]///CCRIS 519///1,3-Isobenzofurandione,oxidized///HSDB 4012///Anhydrid kyseliny ftalove [Czech]///LGRFSURHDFAFJT-UHFFFAOYSA-N///EINECS 201-607-5///UN2214",null,67476,"CHEBI:36605","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36605","The cyclic dicarboxylic anhydride that is the anhydride of phthalic acid.","C8H4O3",{"$nulls":3},"InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",{"$nulls":6},148.016043988,"PHTHALIC ANHYDRIDE","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",0,1,0,6811,"http://pubchem.ncbi.nlm.nih.gov/compound/6811","chebi///wikidata","PHTHALIC ANHYDRIDE///Isobenzofuran-1,3-dione///1,3-Isobenzofurandione///85-44-9///1,3-Dioxophthalan///1,3-Phthalandione///2-Benzofuran-1,3-dione///Phthalsaeureanhydrid///Phthalic acid anhydride///o-Phthalic acid anhydride///Phthalandione///Retarder esen///Retarder AK///Retarder PD///Vulkalent B/C///ESEN///1,2-Benzenedicarboxylic acid anhydride///Anidride ftalica///Ftaalzuuranhydride///Ftalowy bezwodnik///Anhydride phtalique///1,2-Benzenedicarboxylic anhydride///Ftalanhydrid///phtalic anhydride///Vulkalent B///NCI-C03601///Wiltrol P///RCRA waste number U190///TGL 6525///Ftalanhydrid [Czech]///CHEBI:36605///Anhydrid kyseliny ftalove///NSC 10431///Ftaalzuuranhydride [Dutch]///RCRA waste no. U190///UNII-UVL263I5BJ///1,3-dihydro-2-benzofuran-1,3-dione///Anidride ftalica [Italian]///Ftalowy bezwodnik [Polish]///Phthalic anhydride (molten)///Anhydride phtalique [French]///Isobenzofuran, 1,3-dihydro-1,3-dioxo-///Phthalsaeureanhydrid [German]///CCRIS 519///1,3-Isobenzofurandione,oxidized///HSDB 4012///Anhydrid kyseliny ftalove [Czech]///LGRFSURHDFAFJT-UHFFFAOYSA-N///EINECS 201-607-5///UN2214",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.4523974,4309667,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018688201904297, 1975.9427490234375), (57.178531646728516, 1725.4810791015625), (64.928298950195312, 2435.248046875), (65.039627075195312, 23439.2734375), (81.070869445800781, 2605.165771484375), (93.034278869628906, 16323.49609375), (98.037025451660156, 4389.8876953125), (104.12066650390625, 1704.2684326171875), (107.08644866943359, 7380.28466796875), (111.04469299316406, 4510.1806640625), (121.02910614013672, 137733.71875), (121.03969573974609, 9139.130859375), (122.03216552734375, 3868.506591796875), (123.96536254882812, 3749.61962890625), (124.968994140625, 2178.17919921875), (142.02311706542969, 1940.5386962890625), (147.27403259277344, 2066.9716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SXFSQZDSUWACKX-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.25842728904e-05,"d":"2.26E-05"},"SXFSQZDSUWACKX-UHFFFAOYSA-N",117219,"CHEBI:16723///CHEBI:33574","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16723///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33574","A 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase.///The 2-oxo monocarboxylic acid anion derived from 4-methylthio-2-oxobutanoic acid. The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase.","C5H8O3S","HMDB01553","http://www.hmdb.ca/metabolites/HMDB01553",null,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",null,"C01180","http://www.genome.jp/dbget-bin/www_bget?C01180","LMFA01060170","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060170","CPD-479",148.019415116,"4-Methylthio-2-oxobutanoic acid","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",0,1,0,473,"http://pubchem.ncbi.nlm.nih.gov/compound/473","chebi///lipidmaps///metacyc///hmdb","4-Methylthio-2-oxobutanoic acid///4-methylthio-2-oxobutanoate///2-keto-4-methylthiobutyric acid///Methylthiobutyric acid///2-oxo-4-methylthiobutanoate///KMTB///ketomethiobutyric acid///2-oxo-4-methylthiobutanoic acid///583-92-6///alpha-Oxo-gamma-methylthiobutyric acid///4-(Methylsulfanyl)-2-oxobutanoic acid///Butanoic acid, 4-(methylthio)-2-oxo-///4-methylthio-2-ketobutanoate///2-oxo-4-methylthio-butanoic acid///2-oxomethionine///alpha-Oxomethionine///alpha-Ketomethionine///KMT///2-Ketothiomethylbutyric acid///gamma-Methiol-keto-butyric acid///S-Methyl-alpha-ketobutyric acid///2-Oxo-4-thiomethylbutyric acid///4-Methylthio-2-ketobutyric acid///2-Keto-4-methylthiobutanoic acid///4-(Methylthio)-2-oxobutanoic acid///AC1Q5RHU///AC1L19BD///alpha-Keto-methiolbutyric acid///SCHEMBL126896///CHEBI:33574///CTK5A8242///HMDB01553///4-Methylthio-2-ketobutanoic acid///SXFSQZDSUWACKX-UHFFFAOYSA-N///2-oxo-4-(methylthio)butyric acid///4-(Methylthio)-2-oxobutyric acid///BDBM154571///4-Methylmercapto-2-oxobutyric acid///4-methylsulfanyl-2-oxo-butanoicacid///4-methylsulfanyl-2-oxobutanoic acid///ZINC1532883///4-(methylthio)-2-oxo-butanoic acid///AR-1I1082///Butanoic acid, 4-methylthio-2-oxo-///LMFA01060170///UNII-286060413U///4-methylsulfanyl-2-oxo-butanoic acid///AKOS006222790///Butanoic acid,4-(methylthio)-2-oxo-///Butyric acid, 4-(methylthio)-2-oxo-",null,117219,"CHEBI:16723///CHEBI:33574","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16723///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33574","A 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase.///The 2-oxo monocarboxylic acid anion derived from 4-methylthio-2-oxobutanoic acid. The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase.","C5H8O3S","HMDB01553","http://www.hmdb.ca/metabolites/HMDB01553",null,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",null,"C01180","http://www.genome.jp/dbget-bin/www_bget?C01180","LMFA01060170","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060170","CPD-479",148.019415116,"4-Methylthio-2-oxobutanoic acid","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",0,1,0,473,"http://pubchem.ncbi.nlm.nih.gov/compound/473","chebi///lipidmaps///metacyc///hmdb","4-Methylthio-2-oxobutanoic acid///4-methylthio-2-oxobutanoate///2-keto-4-methylthiobutyric acid///Methylthiobutyric acid///2-oxo-4-methylthiobutanoate///KMTB///ketomethiobutyric acid///2-oxo-4-methylthiobutanoic acid///583-92-6///alpha-Oxo-gamma-methylthiobutyric acid///4-(Methylsulfanyl)-2-oxobutanoic acid///Butanoic acid, 4-(methylthio)-2-oxo-///4-methylthio-2-ketobutanoate///2-oxo-4-methylthio-butanoic acid///2-oxomethionine///alpha-Oxomethionine///alpha-Ketomethionine///KMT///2-Ketothiomethylbutyric acid///gamma-Methiol-keto-butyric acid///S-Methyl-alpha-ketobutyric acid///2-Oxo-4-thiomethylbutyric acid///4-Methylthio-2-ketobutyric acid///2-Keto-4-methylthiobutanoic acid///4-(Methylthio)-2-oxobutanoic acid///AC1Q5RHU///AC1L19BD///alpha-Keto-methiolbutyric acid///SCHEMBL126896///CHEBI:33574///CTK5A8242///HMDB01553///4-Methylthio-2-ketobutanoic acid///SXFSQZDSUWACKX-UHFFFAOYSA-N///2-oxo-4-(methylthio)butyric acid///4-(Methylthio)-2-oxobutyric acid///BDBM154571///4-Methylmercapto-2-oxobutyric acid///4-methylsulfanyl-2-oxo-butanoicacid///4-methylsulfanyl-2-oxobutanoic acid///ZINC1532883///4-(methylthio)-2-oxo-butanoic acid///AR-1I1082///Butanoic acid, 4-methylthio-2-oxo-///LMFA01060170///UNII-286060413U///4-methylsulfanyl-2-oxo-butanoic acid///AKOS006222790///Butanoic acid,4-(methylthio)-2-oxo-///Butyric acid, 4-(methylthio)-2-oxo-",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.4523974,4309667,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018688201904297, 1975.9427490234375), (57.178531646728516, 1725.4810791015625), (64.928298950195312, 2435.248046875), (65.039627075195312, 23439.2734375), (81.070869445800781, 2605.165771484375), (93.034278869628906, 16323.49609375), (98.037025451660156, 4389.8876953125), (104.12066650390625, 1704.2684326171875), (107.08644866943359, 7380.28466796875), (111.04469299316406, 4510.1806640625), (121.02910614013672, 137733.71875), (121.03969573974609, 9139.130859375), (122.03216552734375, 3868.506591796875), (123.96536254882812, 3749.61962890625), (124.968994140625, 2178.17919921875), (142.02311706542969, 1940.5386962890625), (147.27403259277344, 2066.9716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RIYPSXBGLXRZNJ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000241776502761,"RIYPSXBGLXRZNJ-UHFFFAOYSA-N",107039,{"$nulls":3},"C3H8FO2P",{"$nulls":3},"InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",{"$nulls":6},126.024594346,"Ethyl methylphosphonofluoridate","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",0,1,0,160541,"http://pubchem.ncbi.nlm.nih.gov/compound/160541","wikidata","Ethyl methylphosphonofluoridate///Phoshonofluoridic acid, methyl-, ethyl ester///673-97-2///AC1L4NSX///AC1Q4OW0///Ethyl methyl phosphonofluoridate///SCHEMBL4811097///Methylethoxyfluorophosphine oxide///o-ethyl methylphosphonofluoridate///CTK5C6119///Ethyl methylphosphonofluoridoate #///RIYPSXBGLXRZNJ-UHFFFAOYSA-N///AR-1I9803///AR-1I9804///1-[fluoro(methyl)phosphoryl]oxyethane///AKOS006275979///OR325060///Phosphonofluoridic acid, methyl-, ethyl ester///Phosphonofluoridicacid, P-methyl-, ethyl ester///METHYLPHOSPHONIC ACID ETHYL ESTER FLUORIDE///Phosphonofluoridic acid, P-methyl-, ethyl ester///Methylphoshonic acid, fluoroanhydride-, ethyl ester",null,107039,{"$nulls":3},"C3H8FO2P",{"$nulls":3},"InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",{"$nulls":6},126.024594346,"Ethyl methylphosphonofluoridate","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",0,1,0,160541,"http://pubchem.ncbi.nlm.nih.gov/compound/160541","wikidata","Ethyl methylphosphonofluoridate///Phoshonofluoridic acid, methyl-, ethyl ester///673-97-2///AC1L4NSX///AC1Q4OW0///Ethyl methyl phosphonofluoridate///SCHEMBL4811097///Methylethoxyfluorophosphine oxide///o-ethyl methylphosphonofluoridate///CTK5C6119///Ethyl methylphosphonofluoridoate #///RIYPSXBGLXRZNJ-UHFFFAOYSA-N///AR-1I9803///AR-1I9804///1-[fluoro(methyl)phosphoryl]oxyethane///AKOS006275979///OR325060///Phosphonofluoridic acid, methyl-, ethyl ester///Phosphonofluoridicacid, P-methyl-, ethyl ester///METHYLPHOSPHONIC ACID ETHYL ESTER FLUORIDE///Phosphonofluoridic acid, P-methyl-, ethyl ester///Methylphoshonic acid, fluoroanhydride-, ethyl ester",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.4523974,4309667,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018688201904297, 1975.9427490234375), (57.178531646728516, 1725.4810791015625), (64.928298950195312, 2435.248046875), (65.039627075195312, 23439.2734375), (81.070869445800781, 2605.165771484375), (93.034278869628906, 16323.49609375), (98.037025451660156, 4389.8876953125), (104.12066650390625, 1704.2684326171875), (107.08644866943359, 7380.28466796875), (111.04469299316406, 4510.1806640625), (121.02910614013672, 137733.71875), (121.03969573974609, 9139.130859375), (122.03216552734375, 3868.506591796875), (123.96536254882812, 3749.61962890625), (124.968994140625, 2178.17919921875), (142.02311706542969, 1940.5386962890625), (147.27403259277344, 2066.9716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DLEGDLSLRSOURQ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":7.52807757325e-07,"d":"7.53E-07"},"DLEGDLSLRSOURQ-UHFFFAOYSA-N",23075,{"$nulls":3},"C4H5F3O",{"$nulls":3},"InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",{"$nulls":6},126.02924944,"FLUROXENE","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",0,1,0,9844,"http://pubchem.ncbi.nlm.nih.gov/compound/9844","wikidata","FLUROXENE///2,2,2-Trifluoroethyl vinyl ether///406-90-6///(2,2,2-Trifluoroethoxy)ethene///Fluoromar///Flurossene [DCIT]///Fluroxenum [INN-Latin]///Ethene, (2,2,2-trifluoroethoxy)-///Fluroxeno [INN-Spanish]///UNII-FO7JHA3G03///C4H5F3O///2-ethenoxy-1,1,1-trifluoroethane///Fluroxene [Anaesthetics, volatile]///EINECS 206-977-1///Ether, 2,2,2-trifluoroethyl vinyl///BRN 1745876///Flurossene///Fluroxenum///Fluroxeno///Fluoromar (TN)///Fluroxene (USAN)///ACMC-1AFWH///Fluroxene [USAN:INN]///AC1L1TYA///Fluroxene [USAN:INN:NF]///FO7JHA3G03///SCHEMBL60167///AC1Q4K88///CHEMBL141446///CTK4I3570///(2,2,2-Trifluoroethoxy)ethylene///DLEGDLSLRSOURQ-UHFFFAOYSA-N///HMS3264D10///KST-1A4827///Pharmakon1600-01506162///2,2,2-trifluoro-1-vinyloxyethane///Ethene,(2,2,2-trifluoroethoxy)-///HY-B1163///ZINC2040641///AR-1A1815///NSC760364///PC4526///SBB085620///ZINC02040641///AKOS009159362///2,2,2-TRIFLUOROETHYLVINYLETHER///CCG-213622///CS-4763///NSC-760364///2-ethenoxy-1,1,1-tris(fluoranyl)ethane///CJ-32404///KB-16190///LS-67893///OR022963///OR168230///TC-171524///FT-0609045///X2021///D04237///A825240///I14-90534",null,23075,{"$nulls":3},"C4H5F3O",{"$nulls":3},"InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",{"$nulls":6},126.02924944,"FLUROXENE","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",0,1,0,9844,"http://pubchem.ncbi.nlm.nih.gov/compound/9844","wikidata","FLUROXENE///2,2,2-Trifluoroethyl vinyl ether///406-90-6///(2,2,2-Trifluoroethoxy)ethene///Fluoromar///Flurossene [DCIT]///Fluroxenum [INN-Latin]///Ethene, (2,2,2-trifluoroethoxy)-///Fluroxeno [INN-Spanish]///UNII-FO7JHA3G03///C4H5F3O///2-ethenoxy-1,1,1-trifluoroethane///Fluroxene [Anaesthetics, volatile]///EINECS 206-977-1///Ether, 2,2,2-trifluoroethyl vinyl///BRN 1745876///Flurossene///Fluroxenum///Fluroxeno///Fluoromar (TN)///Fluroxene (USAN)///ACMC-1AFWH///Fluroxene [USAN:INN]///AC1L1TYA///Fluroxene [USAN:INN:NF]///FO7JHA3G03///SCHEMBL60167///AC1Q4K88///CHEMBL141446///CTK4I3570///(2,2,2-Trifluoroethoxy)ethylene///DLEGDLSLRSOURQ-UHFFFAOYSA-N///HMS3264D10///KST-1A4827///Pharmakon1600-01506162///2,2,2-trifluoro-1-vinyloxyethane///Ethene,(2,2,2-trifluoroethoxy)-///HY-B1163///ZINC2040641///AR-1A1815///NSC760364///PC4526///SBB085620///ZINC02040641///AKOS009159362///2,2,2-TRIFLUOROETHYLVINYLETHER///CCG-213622///CS-4763///NSC-760364///2-ethenoxy-1,1,1-tris(fluoranyl)ethane///CJ-32404///KB-16190///LS-67893///OR022963///OR168230///TC-171524///FT-0609045///X2021///D04237///A825240///I14-90534",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.4523974,4309667,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018688201904297, 1975.9427490234375), (57.178531646728516, 1725.4810791015625), (64.928298950195312, 2435.248046875), (65.039627075195312, 23439.2734375), (81.070869445800781, 2605.165771484375), (93.034278869628906, 16323.49609375), (98.037025451660156, 4389.8876953125), (104.12066650390625, 1704.2684326171875), (107.08644866943359, 7380.28466796875), (111.04469299316406, 4510.1806640625), (121.02910614013672, 137733.71875), (121.03969573974609, 9139.130859375), (122.03216552734375, 3868.506591796875), (123.96536254882812, 3749.61962890625), (124.968994140625, 2178.17919921875), (142.02311706542969, 1940.5386962890625), (147.27403259277344, 2066.9716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RFTMILUWMDIPHH-NSCUHMNNSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00778056401363,"RFTMILUWMDIPHH-NSCUHMNNSA-N",106315,{"$nulls":3},"C6H6O3","HMDB32651","http://www.hmdb.ca/metabolites/HMDB32651",null,"InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",{"$nulls":6},126.031694052,"3-Hexenal,2,5-dioxo-","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3","RFTMILUWMDIPHH-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",0,1,0,13433797,"http://pubchem.ncbi.nlm.nih.gov/compound/13433797","hmdb","3-Hexenal,2,5-dioxo-///2,5-Dioxo-3-hexenal///ZINC15121707///AKOS022633191",null,106315,{"$nulls":3},"C6H6O3","HMDB32651","http://www.hmdb.ca/metabolites/HMDB32651",null,"InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",{"$nulls":6},126.031694052,"3-Hexenal,2,5-dioxo-","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3","RFTMILUWMDIPHH-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+","RFTMILUWMDIPHH-NSCUHMNNSA-N",0,1,0,13433797,"http://pubchem.ncbi.nlm.nih.gov/compound/13433797","hmdb","3-Hexenal,2,5-dioxo-///2,5-Dioxo-3-hexenal///ZINC15121707///AKOS022633191",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
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major species at pH 7.3.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",null,"C02752","http://www.genome.jp/dbget-bin/www_bget?C02752",null,null,"CPD-6862",126.031694052,"4-Hydroxy-6-methyl-2-pyrone","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",0,1,0,54675757,"http://pubchem.ncbi.nlm.nih.gov/compound/54675757","chebi///wikidata///metacyc","4-Hydroxy-6-methyl-2-pyrone///675-10-5///2-Hydroxy-6-methyl-4H-pyran-4-one///4-Hydroxy-6-methyl-2H-pyran-2-one///4-hydroxy-6-methylpyran-2-one///Triacetate lactone///70254-61-4///Triacetic acid lactone///2H-PYRAN-2-ONE, 4-HYDROXY-6-METHYL-///6-methyl-4-hydroxy-2-pyrone///6-Methyl-4-hydroxypyron-(2)///CHEMBL54907///CCRIS 3600///2-hydroxy-6-methylpyran-4-one///4-Hydroxy-6-methylpyran-4-one///CHEBI:16458///NSYSSMYQPLSPOD-UHFFFAOYSA-N///EINECS 211-619-2///NSC 34625///3,5-Dihydroxysorbic acid delta-lactone///BRN 0113815///PubChem9569///Spectrum_001904///SpecPlus_000816///Spectrum2_001978///Spectrum3_001720///Spectrum4_001907///Spectrum5_000594///4-hydroxy-6-methylpyrone///6-methyl-4-hydroxypyrone///ACMC-1BI0S///4-hydroxy-6-methyl-pyrone///4-hydroxy-6-methylpyranone///UNII-S1S883S4EE///4-hydroxy-6-methyl pyranone///BSPBio_003340///H43415_ALDRICH///KBioGR_002500///KBioSS_002438///KSC356A1J///DivK1c_006912///SCHEMBL320025///SCHEMBL918518///SPECTRUM1600759///SPBio_002135///S1S883S4EE///4-hydroxy-6-methyl pyr-2-one///4-Hydroxy-6-Methyl-a-pyrone;///6-Methyl-4-hydroxypyran-2-one///55850_FLUKA",null,83665,"CHEBI:16458///CHEBI:57778","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16458///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57778","Conjugate base of triacetate lactone arising from deprotonation of the 4-hydroxy group; major species at pH 7.3.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",null,"C02752","http://www.genome.jp/dbget-bin/www_bget?C02752",null,null,"CPD-6862",126.031694052,"4-Hydroxy-6-methyl-2-pyrone","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",0,1,0,54675757,"http://pubchem.ncbi.nlm.nih.gov/compound/54675757","chebi///wikidata///metacyc","4-Hydroxy-6-methyl-2-pyrone///675-10-5///2-Hydroxy-6-methyl-4H-pyran-4-one///4-Hydroxy-6-methyl-2H-pyran-2-one///4-hydroxy-6-methylpyran-2-one///Triacetate lactone///70254-61-4///Triacetic acid lactone///2H-PYRAN-2-ONE, 4-HYDROXY-6-METHYL-///6-methyl-4-hydroxy-2-pyrone///6-Methyl-4-hydroxypyron-(2)///CHEMBL54907///CCRIS 3600///2-hydroxy-6-methylpyran-4-one///4-Hydroxy-6-methylpyran-4-one///CHEBI:16458///NSYSSMYQPLSPOD-UHFFFAOYSA-N///EINECS 211-619-2///NSC 34625///3,5-Dihydroxysorbic acid delta-lactone///BRN 0113815///PubChem9569///Spectrum_001904///SpecPlus_000816///Spectrum2_001978///Spectrum3_001720///Spectrum4_001907///Spectrum5_000594///4-hydroxy-6-methylpyrone///6-methyl-4-hydroxypyrone///ACMC-1BI0S///4-hydroxy-6-methyl-pyrone///4-hydroxy-6-methylpyranone///UNII-S1S883S4EE///4-hydroxy-6-methyl pyranone///BSPBio_003340///H43415_ALDRICH///KBioGR_002500///KBioSS_002438///KSC356A1J///DivK1c_006912///SCHEMBL320025///SCHEMBL918518///SPECTRUM1600759///SPBio_002135///S1S883S4EE///4-hydroxy-6-methyl pyr-2-one///4-Hydroxy-6-Methyl-a-pyrone;///6-Methyl-4-hydroxypyran-2-one///55850_FLUKA",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.4523974,4309667,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018688201904297, 1975.9427490234375), (57.178531646728516, 1725.4810791015625), (64.928298950195312, 2435.248046875), (65.039627075195312, 23439.2734375), (81.070869445800781, 2605.165771484375), (93.034278869628906, 16323.49609375), (98.037025451660156, 4389.8876953125), (104.12066650390625, 1704.2684326171875), (107.08644866943359, 7380.28466796875), (111.04469299316406, 4510.1806640625), (121.02910614013672, 137733.71875), (121.03969573974609, 9139.130859375), (122.03216552734375, 3868.506591796875), (123.96536254882812, 3749.61962890625), (124.968994140625, 2178.17919921875), (142.02311706542969, 1940.5386962890625), (147.27403259277344, 2066.9716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QAVYOWFNXMHVEL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000192502431844,"QAVYOWFNXMHVEL-UHFFFAOYSA-N",242,{"$nulls":3},"C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methylpyridazine-3,6-diol","InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N",0,1,0,79826,"http://pubchem.ncbi.nlm.nih.gov/compound/79826","MetAtlas","4-Methylpyridazine-3,6-diol///3,6-Dihydroxy-4-methylpyridazine///5754-18-7///4-Methyl-3,6-pyridazinediol///1,2-Dihydro-4-methyl-3,6-pyridazinedione///4-methyl-1,2-dihydropyridazine-3,6-dione///QAVYOWFNXMHVEL-UHFFFAOYSA-N///STK359432///4-Methyl-1,2-dihydro-pyridazine-3,6-dione///3,6-Pyridazinedione, 1,2-dihydro-4-methyl-///AC-907/30003041///3, 1,2-dihydro-4-methyl-///2-Butenedioic acid, cyclic hydrazide, (Z)-///NSC58527///ACMC-1AQJA///4-Methylmaleic hydrazide///AC1Q6CEH///Methylmaleic Acid Hydrazide///KSC495K0D///SCHEMBL344367///668141_ALDRICH///AC1L2Y86///SCHEMBL10722226///4-Methyl-3,6-pyridazinediol #///CTK3J5501///CTK8E1622///EBD27509///NSC48830///ZINC8616895///EINECS 227-276-7///ANW-45101///AR-1G3815///GEO-01105///NSC-48830///NSC-58527///RW2867///SBB079260///AKOS003397543///AKOS005258366///Pyridazine, 3,6-dihydroxy-4-methyl-///CD-1614///MCULE-6634066970///NE10852///PB15638///QC-2523///4-METHYL-3,6-DIHYDROXYPYRIDAZINE///AJ-57772///AK-59829///HE019858///HE130649///KB-28925///KB-98257///SY020308///AB0009648///AB1011571///AI3-62484///DB-028315///KB-242847///ST2405901///TC-072599///TL8007090///4CH-018250///FT-0688098///M2182///C-8000///W-200440///I14-10641///2-Butenedioic acid, 2-methyl-, cyclic hydrazide, (Z)-",null,242,{"$nulls":3},"C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"4-Methylpyridazine-3,6-diol","InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)","QAVYOWFNXMHVEL-UHFFFAOYSA-N",0,1,0,79826,"http://pubchem.ncbi.nlm.nih.gov/compound/79826","MetAtlas","4-Methylpyridazine-3,6-diol///3,6-Dihydroxy-4-methylpyridazine///5754-18-7///4-Methyl-3,6-pyridazinediol///1,2-Dihydro-4-methyl-3,6-pyridazinedione///4-methyl-1,2-dihydropyridazine-3,6-dione///QAVYOWFNXMHVEL-UHFFFAOYSA-N///STK359432///4-Methyl-1,2-dihydro-pyridazine-3,6-dione///3,6-Pyridazinedione, 1,2-dihydro-4-methyl-///AC-907/30003041///3, 1,2-dihydro-4-methyl-///2-Butenedioic acid, cyclic hydrazide, (Z)-///NSC58527///ACMC-1AQJA///4-Methylmaleic hydrazide///AC1Q6CEH///Methylmaleic Acid Hydrazide///KSC495K0D///SCHEMBL344367///668141_ALDRICH///AC1L2Y86///SCHEMBL10722226///4-Methyl-3,6-pyridazinediol #///CTK3J5501///CTK8E1622///EBD27509///NSC48830///ZINC8616895///EINECS 227-276-7///ANW-45101///AR-1G3815///GEO-01105///NSC-48830///NSC-58527///RW2867///SBB079260///AKOS003397543///AKOS005258366///Pyridazine, 3,6-dihydroxy-4-methyl-///CD-1614///MCULE-6634066970///NE10852///PB15638///QC-2523///4-METHYL-3,6-DIHYDROXYPYRIDAZINE///AJ-57772///AK-59829///HE019858///HE130649///KB-28925///KB-98257///SY020308///AB0009648///AB1011571///AI3-62484///DB-028315///KB-242847///ST2405901///TC-072599///TL8007090///4CH-018250///FT-0688098///M2182///C-8000///W-200440///I14-10641///2-Butenedioic acid, 2-methyl-, cyclic hydrazide, (Z)-",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6951616,3879356,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.018810272216797, 4352.9990234375), (60.045154571533203, 2880.79248046875), (65.03948974609375, 33415.60546875), (66.042640686035156, 1562.69580078125), (74.709579467773438, 1753.19287109375), (79.054718017578125, 4438.01416015625), (81.070549011230469, 9217.138671875), (84.873542785644531, 1803.7657470703125), (86.006950378417969, 2824.0263671875), (88.039939880371094, 4370.36279296875), (91.114067077636719, 1673.911865234375), (93.034149169921875, 13504.25), (93.070693969726562, 14159.8359375), (97.515144348144531, 3413.923095703125), (98.03656005859375, 2748.505615234375), (103.05479431152344, 1991.5518798828125), (105.07058715820312, 4143.80712890625), (106.05010986328125, 4594.97607421875), (107.08592987060547, 11533.57421875), (111.04451751708984, 3356.947265625), (121.02880859375, 154749.296875), (121.03957366943359, 11732.123046875), (121.10202026367188, 6803.94482421875), (122.03203582763672, 4342.087890625), (130.06553649902344, 2539.926025390625), (131.04911804199219, 4367.64013671875), (148.03939819335938, 2931.039794921875), (148.07611083984375, 3386.68408203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WSMQKESQZFQMFW-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000186350530667,"WSMQKESQZFQMFW-UHFFFAOYSA-N",136805,"CHEBI:74739","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74739","A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 5 and 3 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"5-Methyl-1H-pyrazole-3-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N",0,1,0,9822,"http://pubchem.ncbi.nlm.nih.gov/compound/9822","chebi","5-Methyl-1H-pyrazole-3-carboxylic acid///402-61-9///3-methyl-1H-pyrazole-5-carboxylic acid///696-22-0///5-METHYLPYRAZOLE-3-CARBOXYLIC ACID///3-Methylpyrazole-5-carboxylic acid///5-Methyl-2H-pyrazole-3-carboxylic acid///5-methylpyrazole-3-carboxylicacid///Pyrazole-3-carboxylic acid, 5-methyl-///1H-Pyrazole-3-carboxylicacid, 5-methyl-///CHEMBL391574///CHEBI:74739///WSMQKESQZFQMFW-UHFFFAOYSA-N///5-Methyl-2H-pyrazole-3-carboxylicacid///BRN 0002906///3-METHYL-1H-PYRAZOLE-5-CARBOXYLICACID///U 19425///F2120-0002///644927_ALDRICH///InChI=1/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9///PubChem7842///AC1L1TWG///AC1Q5UGY///5-methyl-3-carboxyl-pyrazole///KSC236G1N///SCHEMBL220072///AC1Q2H92///ARONIS001555///UNII-U71778T48T///CTK1D6316///CTK8D4155///3-Carboxy-5-methyl-1H-pyrazole///NSC1408///BB_SC-1241///3-Methyl-5-Pyrazolecarboxylic Acid///ACN-P001119///ACT03800///ALBB-006653///NSC-1408///ZINC3982495///ANW-50811///AR-1G0261///BBL008120///BDBM50211362///CL3431///HTS000463///MFCD00090754///MFCD00462235///SBB019482///STK012600",null,136805,"CHEBI:74739","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74739","A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 5 and 3 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N",{"$nulls":6},126.042927432,"5-Methyl-1H-pyrazole-3-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)","WSMQKESQZFQMFW-UHFFFAOYSA-N",0,1,0,9822,"http://pubchem.ncbi.nlm.nih.gov/compound/9822","chebi","5-Methyl-1H-pyrazole-3-carboxylic acid///402-61-9///3-methyl-1H-pyrazole-5-carboxylic acid///696-22-0///5-METHYLPYRAZOLE-3-CARBOXYLIC ACID///3-Methylpyrazole-5-carboxylic acid///5-Methyl-2H-pyrazole-3-carboxylic acid///5-methylpyrazole-3-carboxylicacid///Pyrazole-3-carboxylic acid, 5-methyl-///1H-Pyrazole-3-carboxylicacid, 5-methyl-///CHEMBL391574///CHEBI:74739///WSMQKESQZFQMFW-UHFFFAOYSA-N///5-Methyl-2H-pyrazole-3-carboxylicacid///BRN 0002906///3-METHYL-1H-PYRAZOLE-5-CARBOXYLICACID///U 19425///F2120-0002///644927_ALDRICH///InChI=1/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9///PubChem7842///AC1L1TWG///AC1Q5UGY///5-methyl-3-carboxyl-pyrazole///KSC236G1N///SCHEMBL220072///AC1Q2H92///ARONIS001555///UNII-U71778T48T///CTK1D6316///CTK8D4155///3-Carboxy-5-methyl-1H-pyrazole///NSC1408///BB_SC-1241///3-Methyl-5-Pyrazolecarboxylic Acid///ACN-P001119///ACT03800///ALBB-006653///NSC-1408///ZINC3982495///ANW-50811///AR-1G0261///BBL008120///BDBM50211362///CL3431///HTS000463///MFCD00090754///MFCD00462235///SBB019482///STK012600",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.4269668,28582954,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016368865966797, 7743.640625), (53.003273010253906, 8415.88671875), (55.019004821777344, 17792.84375), (56.664634704589844, 8714.0380859375), (65.039535522460938, 397903.9375), (72.003517150878906, 7672.10693359375), (74.442207336425781, 8421.1416015625), (93.034225463867188, 193145.25), (98.036911010742188, 97548.3984375), (110.40242004394531, 8898.26953125), (111.04462432861328, 64422.44921875), (121.02891540527344, 1768707.625), (121.03950500488281, 115539.8203125), (122.03218841552734, 53998.29296875), (125.89457702636719, 8740.91015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RQZSMDBBVOOYQY-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0103690153284,"RQZSMDBBVOOYQY-UHFFFAOYSA-N",165361,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-2-4-3-5(7)9-6(4)8/h2-3,5,7H,1H2","RQZSMDBBVOOYQY-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c1-2-4-3-5(7)9-6(4)8/h2-3,5,7H,1H2","RQZSMDBBVOOYQY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-2-4-3-5(7)9-6(4)8/h2-3,5,7H,1H2","RQZSMDBBVOOYQY-UHFFFAOYSA-N",0,0,0,{"$nulls":5},165361,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-2-4-3-5(7)9-6(4)8/h2-3,5,7H,1H2","RQZSMDBBVOOYQY-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c1-2-4-3-5(7)9-6(4)8/h2-3,5,7H,1H2","RQZSMDBBVOOYQY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-2-4-3-5(7)9-6(4)8/h2-3,5,7H,1H2","RQZSMDBBVOOYQY-UHFFFAOYSA-N",0,0,0,{"$nulls":5},349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
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","C6H6O3","HMDB30776","http://www.hmdb.ca/metabolites/HMDB30776",null,"InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N",null,"C11918","http://www.genome.jp/dbget-bin/www_bget?C11918",null,null,"CPD-15508",126.031694052,"MALTOL","InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N",0,1,0,8369,"http://pubchem.ncbi.nlm.nih.gov/compound/8369","chebi///wikidata///metacyc///hmdb","MALTOL///3-Hydroxy-2-methyl-4-pyrone///118-71-8///3-Hydroxy-2-methyl-4H-pyran-4-one///Larixinic acid///Palatone///Talmon///Vetol///Larixic acid///Corps praline///2-Methyl pyromeconic acid///4H-Pyran-4-one, 3-hydroxy-2-methyl-///3-Hydroxy-2-methyl-pyran-4-one///2-Methyl-3-hydroxy-4-pyrone///Maltol (natural)///2-Methyl-3-hydroxypyrone///Veltol///2-Methylpyromeconic acid///3-hydroxy-2-methylpyran-4-one///3-Hydroxy-2-methylpyrone///2-Methyl-3-oxy-gamma-pyrone///3-Hydroxy-2-methyl-4-pyranone///3-Hydroxy-2-methyl-gamma-pyrone///NSC2829///NSC 2829///3-Hydroxy-2-methyl-.gamma.-pyrone///UNII-3A9RD92BS4///FEMA No. 2656///CCRIS 3467///2-methyl-3-hydroxy-4-pyranone///CHEBI:69438///3-Hydroxy-2-methyl-1,4-pyrone///XPCTZQVDEJYUGT-UHFFFAOYSA-N///EINECS 204-271-8///BRN 0112169///AI3-18547///DSSTox_CID_5523///DSSTox_RID_77818///DSSTox_GSID_25523///WLN: T6O DVJ B1 CQ///CAS-118-71-8///SMR000059093///Methylmaltol///Maltol solution///Maltol FCC IV///Spectrum_001419///ACMC-1BSCT///SpecPlus_000443///AC1L1QUQ///Spectrum2_001795",null,142752,"CHEBI:69438","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69438","A natural product found in Cordyceps sinensis. ","C6H6O3","HMDB30776","http://www.hmdb.ca/metabolites/HMDB30776",null,"InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N",null,"C11918","http://www.genome.jp/dbget-bin/www_bget?C11918",null,null,"CPD-15508",126.031694052,"MALTOL","InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3","XPCTZQVDEJYUGT-UHFFFAOYSA-N",0,1,0,8369,"http://pubchem.ncbi.nlm.nih.gov/compound/8369","chebi///wikidata///metacyc///hmdb","MALTOL///3-Hydroxy-2-methyl-4-pyrone///118-71-8///3-Hydroxy-2-methyl-4H-pyran-4-one///Larixinic acid///Palatone///Talmon///Vetol///Larixic acid///Corps praline///2-Methyl pyromeconic acid///4H-Pyran-4-one, 3-hydroxy-2-methyl-///3-Hydroxy-2-methyl-pyran-4-one///2-Methyl-3-hydroxy-4-pyrone///Maltol (natural)///2-Methyl-3-hydroxypyrone///Veltol///2-Methylpyromeconic acid///3-hydroxy-2-methylpyran-4-one///3-Hydroxy-2-methylpyrone///2-Methyl-3-oxy-gamma-pyrone///3-Hydroxy-2-methyl-4-pyranone///3-Hydroxy-2-methyl-gamma-pyrone///NSC2829///NSC 2829///3-Hydroxy-2-methyl-.gamma.-pyrone///UNII-3A9RD92BS4///FEMA No. 2656///CCRIS 3467///2-methyl-3-hydroxy-4-pyranone///CHEBI:69438///3-Hydroxy-2-methyl-1,4-pyrone///XPCTZQVDEJYUGT-UHFFFAOYSA-N///EINECS 204-271-8///BRN 0112169///AI3-18547///DSSTox_CID_5523///DSSTox_RID_77818///DSSTox_GSID_25523///WLN: T6O DVJ B1 CQ///CAS-118-71-8///SMR000059093///Methylmaltol///Maltol solution///Maltol FCC IV///Spectrum_001419///ACMC-1BSCT///SpecPlus_000443///AC1L1QUQ///Spectrum2_001795",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,8.4634389,551586.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.59747314453125, 1536.5023193359375), (63.235191345214844, 1554.0155029296875), (64.928123474121094, 8293.611328125), (65.039573669433594, 13588.5771484375), (93.03436279296875, 3760.371826171875), (108.08104705810547, 1549.40625), (111.04464721679688, 2363.242919921875), (121.02889251708984, 19144.4140625), (123.96517944335938, 3956.081787109375), (124.96864318847656, 3624.1015625), (136.54548645019531, 1657.143310546875), (147.98484802246094, 1793.6414794921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NSYSSMYQPLSPOD-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00996864248396,"NSYSSMYQPLSPOD-UHFFFAOYSA-N",83665,"CHEBI:16458///CHEBI:57778","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16458///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57778","Conjugate base of triacetate lactone arising from deprotonation of the 4-hydroxy group; major species at pH 7.3.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",null,"C02752","http://www.genome.jp/dbget-bin/www_bget?C02752",null,null,"CPD-6862",126.031694052,"4-Hydroxy-6-methyl-2-pyrone","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",0,1,0,54675757,"http://pubchem.ncbi.nlm.nih.gov/compound/54675757","chebi///wikidata///metacyc","4-Hydroxy-6-methyl-2-pyrone///675-10-5///2-Hydroxy-6-methyl-4H-pyran-4-one///4-Hydroxy-6-methyl-2H-pyran-2-one///4-hydroxy-6-methylpyran-2-one///Triacetate lactone///70254-61-4///Triacetic acid lactone///2H-PYRAN-2-ONE, 4-HYDROXY-6-METHYL-///6-methyl-4-hydroxy-2-pyrone///6-Methyl-4-hydroxypyron-(2)///CHEMBL54907///CCRIS 3600///2-hydroxy-6-methylpyran-4-one///4-Hydroxy-6-methylpyran-4-one///CHEBI:16458///NSYSSMYQPLSPOD-UHFFFAOYSA-N///EINECS 211-619-2///NSC 34625///3,5-Dihydroxysorbic acid delta-lactone///BRN 0113815///PubChem9569///Spectrum_001904///SpecPlus_000816///Spectrum2_001978///Spectrum3_001720///Spectrum4_001907///Spectrum5_000594///4-hydroxy-6-methylpyrone///6-methyl-4-hydroxypyrone///ACMC-1BI0S///4-hydroxy-6-methyl-pyrone///4-hydroxy-6-methylpyranone///UNII-S1S883S4EE///4-hydroxy-6-methyl pyranone///BSPBio_003340///H43415_ALDRICH///KBioGR_002500///KBioSS_002438///KSC356A1J///DivK1c_006912///SCHEMBL320025///SCHEMBL918518///SPECTRUM1600759///SPBio_002135///S1S883S4EE///4-hydroxy-6-methyl pyr-2-one///4-Hydroxy-6-Methyl-a-pyrone;///6-Methyl-4-hydroxypyran-2-one///55850_FLUKA",null,83665,"CHEBI:16458///CHEBI:57778","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16458///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57778","Conjugate base of triacetate lactone arising from deprotonation of the 4-hydroxy group; major species at pH 7.3.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",null,"C02752","http://www.genome.jp/dbget-bin/www_bget?C02752",null,null,"CPD-6862",126.031694052,"4-Hydroxy-6-methyl-2-pyrone","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",0,1,0,54675757,"http://pubchem.ncbi.nlm.nih.gov/compound/54675757","chebi///wikidata///metacyc","4-Hydroxy-6-methyl-2-pyrone///675-10-5///2-Hydroxy-6-methyl-4H-pyran-4-one///4-Hydroxy-6-methyl-2H-pyran-2-one///4-hydroxy-6-methylpyran-2-one///Triacetate lactone///70254-61-4///Triacetic acid lactone///2H-PYRAN-2-ONE, 4-HYDROXY-6-METHYL-///6-methyl-4-hydroxy-2-pyrone///6-Methyl-4-hydroxypyron-(2)///CHEMBL54907///CCRIS 3600///2-hydroxy-6-methylpyran-4-one///4-Hydroxy-6-methylpyran-4-one///CHEBI:16458///NSYSSMYQPLSPOD-UHFFFAOYSA-N///EINECS 211-619-2///NSC 34625///3,5-Dihydroxysorbic acid delta-lactone///BRN 0113815///PubChem9569///Spectrum_001904///SpecPlus_000816///Spectrum2_001978///Spectrum3_001720///Spectrum4_001907///Spectrum5_000594///4-hydroxy-6-methylpyrone///6-methyl-4-hydroxypyrone///ACMC-1BI0S///4-hydroxy-6-methyl-pyrone///4-hydroxy-6-methylpyranone///UNII-S1S883S4EE///4-hydroxy-6-methyl pyranone///BSPBio_003340///H43415_ALDRICH///KBioGR_002500///KBioSS_002438///KSC356A1J///DivK1c_006912///SCHEMBL320025///SCHEMBL918518///SPECTRUM1600759///SPBio_002135///S1S883S4EE///4-hydroxy-6-methyl pyr-2-one///4-Hydroxy-6-Methyl-a-pyrone;///6-Methyl-4-hydroxypyran-2-one///55850_FLUKA",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
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major species at pH 7.3.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",null,"C02752","http://www.genome.jp/dbget-bin/www_bget?C02752",null,null,"CPD-6862",126.031694052,"4-Hydroxy-6-methyl-2-pyrone","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",0,1,0,54675757,"http://pubchem.ncbi.nlm.nih.gov/compound/54675757","chebi///wikidata///metacyc","4-Hydroxy-6-methyl-2-pyrone///675-10-5///2-Hydroxy-6-methyl-4H-pyran-4-one///4-Hydroxy-6-methyl-2H-pyran-2-one///4-hydroxy-6-methylpyran-2-one///Triacetate lactone///70254-61-4///Triacetic acid lactone///2H-PYRAN-2-ONE, 4-HYDROXY-6-METHYL-///6-methyl-4-hydroxy-2-pyrone///6-Methyl-4-hydroxypyron-(2)///CHEMBL54907///CCRIS 3600///2-hydroxy-6-methylpyran-4-one///4-Hydroxy-6-methylpyran-4-one///CHEBI:16458///NSYSSMYQPLSPOD-UHFFFAOYSA-N///EINECS 211-619-2///NSC 34625///3,5-Dihydroxysorbic acid delta-lactone///BRN 0113815///PubChem9569///Spectrum_001904///SpecPlus_000816///Spectrum2_001978///Spectrum3_001720///Spectrum4_001907///Spectrum5_000594///4-hydroxy-6-methylpyrone///6-methyl-4-hydroxypyrone///ACMC-1BI0S///4-hydroxy-6-methyl-pyrone///4-hydroxy-6-methylpyranone///UNII-S1S883S4EE///4-hydroxy-6-methyl pyranone///BSPBio_003340///H43415_ALDRICH///KBioGR_002500///KBioSS_002438///KSC356A1J///DivK1c_006912///SCHEMBL320025///SCHEMBL918518///SPECTRUM1600759///SPBio_002135///S1S883S4EE///4-hydroxy-6-methyl pyr-2-one///4-Hydroxy-6-Methyl-a-pyrone;///6-Methyl-4-hydroxypyran-2-one///55850_FLUKA",null,83665,"CHEBI:16458///CHEBI:57778","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16458///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57778","Conjugate base of triacetate lactone arising from deprotonation of the 4-hydroxy group; major species at pH 7.3.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",null,"C02752","http://www.genome.jp/dbget-bin/www_bget?C02752",null,null,"CPD-6862",126.031694052,"4-Hydroxy-6-methyl-2-pyrone","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",0,1,0,54675757,"http://pubchem.ncbi.nlm.nih.gov/compound/54675757","chebi///wikidata///metacyc","4-Hydroxy-6-methyl-2-pyrone///675-10-5///2-Hydroxy-6-methyl-4H-pyran-4-one///4-Hydroxy-6-methyl-2H-pyran-2-one///4-hydroxy-6-methylpyran-2-one///Triacetate lactone///70254-61-4///Triacetic acid lactone///2H-PYRAN-2-ONE, 4-HYDROXY-6-METHYL-///6-methyl-4-hydroxy-2-pyrone///6-Methyl-4-hydroxypyron-(2)///CHEMBL54907///CCRIS 3600///2-hydroxy-6-methylpyran-4-one///4-Hydroxy-6-methylpyran-4-one///CHEBI:16458///NSYSSMYQPLSPOD-UHFFFAOYSA-N///EINECS 211-619-2///NSC 34625///3,5-Dihydroxysorbic acid delta-lactone///BRN 0113815///PubChem9569///Spectrum_001904///SpecPlus_000816///Spectrum2_001978///Spectrum3_001720///Spectrum4_001907///Spectrum5_000594///4-hydroxy-6-methylpyrone///6-methyl-4-hydroxypyrone///ACMC-1BI0S///4-hydroxy-6-methyl-pyrone///4-hydroxy-6-methylpyranone///UNII-S1S883S4EE///4-hydroxy-6-methyl pyranone///BSPBio_003340///H43415_ALDRICH///KBioGR_002500///KBioSS_002438///KSC356A1J///DivK1c_006912///SCHEMBL320025///SCHEMBL918518///SPECTRUM1600759///SPBio_002135///S1S883S4EE///4-hydroxy-6-methyl pyr-2-one///4-Hydroxy-6-Methyl-a-pyrone;///6-Methyl-4-hydroxypyran-2-one///55850_FLUKA",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
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[149,6.6948434,1396547.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.473075866699219, 1468.747314453125), (65.039535522460938, 12564.57421875), (67.935508728027344, 1933.27099609375), (74.656654357910156, 1611.133544921875), (75.72674560546875, 1610.94921875), (83.511383056640625, 1566.074462890625), (93.034187316894531, 2242.150634765625), (95.434593200683594, 1714.47509765625), (97.515243530273438, 2339.725341796875), (98.037559509277344, 1876.399169921875), (100.51498413085938, 1754.1214599609375), (105.03374481201172, 2090.089111328125), (106.33972930908203, 1952.1103515625), (114.5130615234375, 8449.1650390625), (121.02030181884766, 2325.633544921875), (121.02896118164062, 59530.57421875), (121.03868865966797, 2128.807373046875), (122.01948547363281, 2003.8880615234375), (123.51844024658203, 19729.115234375), (126.02065277099609, 2404.56787109375), (131.04910278320312, 2400.176513671875), (135.02621459960938, 8777.62109375), (136.07818603515625, 1598.646728515625), (136.341552734375, 1872.8450927734375), (140.69483947753906, 1681.3538818359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LCOGJKFAVXDKBI-PHDIDXHHSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0002761923252,"LCOGJKFAVXDKBI-PHDIDXHHSA-N",66446,"CHEBI:32577","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32577",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",{"$nulls":6},126.031694052,"isolevoglucosenone","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2","LCOGJKFAVXDKBI-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",0,1,0,5460915,"http://pubchem.ncbi.nlm.nih.gov/compound/5460915","chebi","isolevoglucosenone///(1R,5R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one///1,6-anhydro-2,3-dideoxy-beta-D-glycero-hex-2-enopyranos-4-ulose///AC1NUTWE///SCHEMBL489017///CHEBI:32577///ZINC22061529///HE259691///6,8-Dioxabicyclo3.2.1oct-3-en-2-one, -///6,8-DIOXABICYCLO[3.2.1]OCT-3-EN-2-ONE,(1R,5R)-///33647-85-7",null,66446,"CHEBI:32577","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32577",null,"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",{"$nulls":6},126.031694052,"isolevoglucosenone","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2","LCOGJKFAVXDKBI-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1","LCOGJKFAVXDKBI-PHDIDXHHSA-N",0,1,0,5460915,"http://pubchem.ncbi.nlm.nih.gov/compound/5460915","chebi","isolevoglucosenone///(1R,5R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one///1,6-anhydro-2,3-dideoxy-beta-D-glycero-hex-2-enopyranos-4-ulose///AC1NUTWE///SCHEMBL489017///CHEBI:32577///ZINC22061529///HE259691///6,8-Dioxabicyclo3.2.1oct-3-en-2-one, -///6,8-DIOXABICYCLO[3.2.1]OCT-3-EN-2-ONE,(1R,5R)-///33647-85-7",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,4.6088604,926153.3125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.197711944580078, 1670.6611328125), (56.690357208251953, 1513.6873779296875), (56.965606689453125, 1717.3341064453125), (58.833499908447266, 1276.0775146484375), (63.668506622314453, 1532.42236328125), (65.039390563964844, 8238.9912109375), (78.556968688964844, 1595.90576171875), (78.9976806640625, 1901.91796875), (81.07061767578125, 2164.35498046875), (89.940803527832031, 2906.3330078125), (97.008460998535156, 18240.7734375), (97.515388488769531, 2672.290771484375), (99.0035400390625, 6195.59033203125), (100.51560211181641, 4206.3330078125), (107.08643341064453, 2456.176025390625), (107.95102691650391, 3925.106689453125), (114.51308441162109, 13884.6328125), (120.02402496337891, 7843.74609375), (120.99651336669922, 2643.55712890625), (121.02872467041016, 32500.77734375), (122.01979064941406, 17338.84375), (123.51838684082031, 59301.12109375), (124.02068328857422, 2545.837158203125), (125.64649963378906, 1881.360107421875), (125.96152496337891, 6793.462890625), (126.02085113525391, 14304.0048828125), (126.27660369873047, 1672.4925537109375), (130.00827026367188, 1816.744140625), (130.966796875, 6520.44384765625), (132.00462341308594, 2789.04345703125), (132.52365112304688, 6927.4892578125), (135.02613830566406, 22805.09765625), (135.52761840820312, 2238.524169921875), (137.5291748046875, 1882.811767578125), (140.95156860351562, 2880.603271484375), (148.01895141601562, 6570.0126953125), (148.97743225097656, 15088.205078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KCXMKQUNVWSEMD-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0437310521261,"KCXMKQUNVWSEMD-UHFFFAOYSA-N",60115,"CHEBI:615597","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:615597","A member of the class of  benzyl chlorides that is toluene substituted on the alpha-carbon with chlorine.","C7H7Cl","HMDB59882","http://www.hmdb.ca/metabolites/HMDB59882",null,"InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","KCXMKQUNVWSEMD-UHFFFAOYSA-N",null,"C19167","http://www.genome.jp/dbget-bin/www_bget?C19167",{"$nulls":3},126.023627904,"BENZYL CHLORIDE","InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","KCXMKQUNVWSEMD-UHFFFAOYSA-N","InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","KCXMKQUNVWSEMD-UHFFFAOYSA-N",0,1,0,7503,"http://pubchem.ncbi.nlm.nih.gov/compound/7503","chebi///wikidata///hmdb","BENZYL CHLORIDE///(Chloromethyl)benzene///100-44-7///Benzylchloride///Chloromethylbenzene///alpha-Chlorotoluene///Benzene, (chloromethyl)-///Benzylchlorid///Tolyl chloride///Chlorophenylmethane///Chlorure de benzyle///CHLOROTOLUENE///Toluene, ar-chloro-///Benzene, chloromethyl-///benzyl-chloride///NCI-C06360///RCRA waste number P028///chloromethyl-benzene///Oxsol 10///.alpha.-Chlorotoluene///.omega.-Chlorotoluene///Benzile (cloruro di)///Benzyle (chlorure de)///Benzylchlorid [German]///Toluene, alpha-chloro-///NSC 8043///RCRA waste no. P028///Toluene, .alpha.-chloro-///CCRIS 79///Chlorure de benzyle [French]///UNII-83H19HW7K6///HSDB 368///Benzile (cloruro di) [Italian]///Benzyle (chlorure de) [French]///CHEBI:615597///KCXMKQUNVWSEMD-UHFFFAOYSA-N///EINECS 202-853-6///EINECS 246-698-2///SBB040645///UN1738///BRN 0471308///AI3-15518///Benzyl chloride-(ring-13C6)///benzyi chloride///a-Chlorotoluene///omega-Chlorotoluene///alpha-chloro-toluene///Benzile(cloruro di)///Phenylmethyl chloride///Benzyle(chlorure de)///(Chloromethyl)-benzene///1-(chloromethyl)benzene///ACMC-1BSIO///AC1L1OWP///C6H5CH2Cl///DSSTox_CID_153///TOLUENE,ALPHA-CHLORO///AC1Q3U1S///AC1Q3U9J///SCHEMBL7413///WLN: G1R///DSSTox_RID_75405///DSSTox_GSID_20153///Benzyl chloride, unstabilized///METHYL, CHLOROPHENYL-///KSC163A7T///63868_ALDRICH///185558_ALDRICH///643661_ALDRICH///Benzene, (chloromethyl)- (VA///CHEMBL498878///63861_FLUKA///63862_FLUKA///63868_FLUKA///NSC8043///83H19HW7K6///NSC-8043///ZINC1586371///Tox21_200266///ANW-42399///AR-1H9678///LS-305///ZINC01586371///AKOS000118784///Benzyl chloride [UN1738] [Poison]///MCULE-5056501597///RP19719///TRA0066090///UN 1738///Benzyl chloride [UN1738]  [Poison]///NCGC00090818-01///NCGC00090818-02///NCGC00257820-01///AJ-27548///AK110173///BC210975///CAS-100-44-7///CJ-05522///CJ-25238///OR000552///OR252253///OR252254///OR252255///OR259267///SC-19574///DB-058434///KB-200535///LS-154029///B0412///FT-0622815///ST24026336///ST50214092///C19167///29457-EP2272817A1///29457-EP2277878A1///29457-EP2284157A1///29457-EP2298746A1///29457-EP2305668A1///29457-EP2308875A1///29457-EP2311825A1///29457-EP2311842A2///29457-EP2371831A1///41092-EP2298734A2///41092-EP2305668A1///41092-EP2308873A1///41092-EP2311831A1///108795-EP2284166A1///108795-EP2298762A2///108795-EP2298769A1///4-05-00-00809 (Beilstein Handbook Reference)///3B4-0906///I01-4511///Q-200697///F2190-0251///Benzyl chloride, unstabilized [UN1738]  [Poison, Corrosive]///Benzyl chloride, unstabilized [UN1738] [Poison, Corrosive]///InChI=1/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H///27987-13-9///9CL",null,60115,"CHEBI:615597","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:615597","A member of the class of  benzyl chlorides that is toluene substituted on the alpha-carbon with chlorine.","C7H7Cl","HMDB59882","http://www.hmdb.ca/metabolites/HMDB59882",null,"InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","KCXMKQUNVWSEMD-UHFFFAOYSA-N",null,"C19167","http://www.genome.jp/dbget-bin/www_bget?C19167",{"$nulls":3},126.023627904,"BENZYL CHLORIDE","InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","KCXMKQUNVWSEMD-UHFFFAOYSA-N","InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2","KCXMKQUNVWSEMD-UHFFFAOYSA-N",0,1,0,7503,"http://pubchem.ncbi.nlm.nih.gov/compound/7503","chebi///wikidata///hmdb","BENZYL CHLORIDE///(Chloromethyl)benzene///100-44-7///Benzylchloride///Chloromethylbenzene///alpha-Chlorotoluene///Benzene, (chloromethyl)-///Benzylchlorid///Tolyl chloride///Chlorophenylmethane///Chlorure de benzyle///CHLOROTOLUENE///Toluene, ar-chloro-///Benzene, chloromethyl-///benzyl-chloride///NCI-C06360///RCRA waste number P028///chloromethyl-benzene///Oxsol 10///.alpha.-Chlorotoluene///.omega.-Chlorotoluene///Benzile (cloruro di)///Benzyle (chlorure de)///Benzylchlorid [German]///Toluene, alpha-chloro-///NSC 8043///RCRA waste no. P028///Toluene, .alpha.-chloro-///CCRIS 79///Chlorure de benzyle [French]///UNII-83H19HW7K6///HSDB 368///Benzile (cloruro di) [Italian]///Benzyle (chlorure de) [French]///CHEBI:615597///KCXMKQUNVWSEMD-UHFFFAOYSA-N///EINECS 202-853-6///EINECS 246-698-2///SBB040645///UN1738///BRN 0471308///AI3-15518///Benzyl chloride-(ring-13C6)///benzyi chloride///a-Chlorotoluene///omega-Chlorotoluene///alpha-chloro-toluene///Benzile(cloruro di)///Phenylmethyl chloride///Benzyle(chlorure de)///(Chloromethyl)-benzene///1-(chloromethyl)benzene///ACMC-1BSIO///AC1L1OWP///C6H5CH2Cl///DSSTox_CID_153///TOLUENE,ALPHA-CHLORO///AC1Q3U1S///AC1Q3U9J///SCHEMBL7413///WLN: G1R///DSSTox_RID_75405///DSSTox_GSID_20153///Benzyl chloride, unstabilized///METHYL, CHLOROPHENYL-///KSC163A7T///63868_ALDRICH///185558_ALDRICH///643661_ALDRICH///Benzene, (chloromethyl)- (VA///CHEMBL498878///63861_FLUKA///63862_FLUKA///63868_FLUKA///NSC8043///83H19HW7K6///NSC-8043///ZINC1586371///Tox21_200266///ANW-42399///AR-1H9678///LS-305///ZINC01586371///AKOS000118784///Benzyl chloride [UN1738] [Poison]///MCULE-5056501597///RP19719///TRA0066090///UN 1738///Benzyl chloride [UN1738]  [Poison]///NCGC00090818-01///NCGC00090818-02///NCGC00257820-01///AJ-27548///AK110173///BC210975///CAS-100-44-7///CJ-05522///CJ-25238///OR000552///OR252253///OR252254///OR252255///OR259267///SC-19574///DB-058434///KB-200535///LS-154029///B0412///FT-0622815///ST24026336///ST50214092///C19167///29457-EP2272817A1///29457-EP2277878A1///29457-EP2284157A1///29457-EP2298746A1///29457-EP2305668A1///29457-EP2308875A1///29457-EP2311825A1///29457-EP2311842A2///29457-EP2371831A1///41092-EP2298734A2///41092-EP2305668A1///41092-EP2308873A1///41092-EP2311831A1///108795-EP2284166A1///108795-EP2298762A2///108795-EP2298769A1///4-05-00-00809 (Beilstein Handbook Reference)///3B4-0906///I01-4511///Q-200697///F2190-0251///Benzyl chloride, unstabilized [UN1738]  [Poison, Corrosive]///Benzyl chloride, unstabilized [UN1738] [Poison, Corrosive]///InChI=1/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H///27987-13-9///9CL",null,349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
[149,6.6926899,2523659.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.667251586914062, 1396.5882568359375), (60.761333465576172, 1548.9832763671875), (65.039512634277344, 21582.1015625), (66.043136596679688, 1431.1649169921875), (70.836334228515625, 1534.904052734375), (81.071060180664062, 2294.15771484375), (93.034095764160156, 10856.6337890625), (93.039398193359375, 1540.9783935546875), (93.070526123046875, 7002.97509765625), (97.51483154296875, 2228.511962890625), (98.036544799804688, 2412.12451171875), (103.05457305908203, 1981.53759765625), (107.08616638183594, 7053.5859375), (107.99362182617188, 1570.48193359375), (111.044677734375, 7198.275390625), (112.09794616699219, 1443.9112548828125), (121.02894592285156, 120025.8515625), (121.03960418701172, 6857.107421875), (122.03227233886719, 2513.1357421875), (123.51860046386719, 14072.8955078125), (126.02085876464844, 2480.763916015625), (135.02555847167969, 2641.27978515625), (147.0203857421875, 2129.617919921875), (148.59123229980469, 1807.250732421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RSZZMVPSHLKFQY-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00843405070013,"RSZZMVPSHLKFQY-UHFFFAOYSA-N",172257,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",0,0,0,{"$nulls":5},172257,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",{"$nulls":6},126.031694052,"Untitled","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2","RSZZMVPSHLKFQY-UHFFFAOYSA-N",0,0,0,{"$nulls":5},349,"ND","GenotypeAN2",-8418889.58725,1997749.6721,-4.21418644429,0.00396509190939,"149.0121@2.79",0.0382407076898,2.79]
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10-14.","C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,11-14,16-17H,2-5,7H2,1H3/b8-6+/t11-,12+,13-,14-/m0/s1","KNEQPJSDSYNUHP-YWKGGISCSA-N",{"$nulls":6},264.13615912,"tanachin","InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,11-14,16-17H,2-5,7H2,1H3","KNEQPJSDSYNUHP-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,11-14,16-17H,2-5,7H2,1H3/b8-6+/t11-,12+,13-,14-/m0/s1","KNEQPJSDSYNUHP-YWKGGISCSA-N",0,1,0,7605278,"http://pubchem.ncbi.nlm.nih.gov/compound/7605278","chebi","tanachin///1alpha-hydroxy-1-desoxotamirin///CHEBI:74113///(3aS*,4R*,5E,9S*,11aS*)-4,9-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one///1-epi-tatridin B///ZINC05282658///AC1OOQPC///CHEMBL430091///ZINC5282658///(3aS*,4R*,5E,9S*,11aS*)-4,9-dihydroxy-6-methyl-3,10-bis(methylene)-3a,4,7,8,9,10,11,11a-octahydrocyclodeca[b]furan-2(3H)-one///(3aS,4R,5E,9S,11aS)-4,9-dihydroxy-6-methyl-3,10-bis(methylene)-3a,4,7,8,9,10,11,11a-octahydrocyclodeca[b]furan-2(3H)-one///(3aS,4R,5E,9S,11aS)-4,9-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one",null,62576,"CHEBI:74113","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74113","A germacrane sesquiterpenoid found in Tanacetum vulgare, Anthemis altissima and Anthemis melanolepsis that is tatridin A in which the double bond at position 9-10 has migrated to position 10-14.","C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,11-14,16-17H,2-5,7H2,1H3/b8-6+/t11-,12+,13-,14-/m0/s1","KNEQPJSDSYNUHP-YWKGGISCSA-N",{"$nulls":6},264.13615912,"tanachin","InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,11-14,16-17H,2-5,7H2,1H3","KNEQPJSDSYNUHP-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,11-14,16-17H,2-5,7H2,1H3/b8-6+/t11-,12+,13-,14-/m0/s1","KNEQPJSDSYNUHP-YWKGGISCSA-N",0,1,0,7605278,"http://pubchem.ncbi.nlm.nih.gov/compound/7605278","chebi","tanachin///1alpha-hydroxy-1-desoxotamirin///CHEBI:74113///(3aS*,4R*,5E,9S*,11aS*)-4,9-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one///1-epi-tatridin B///ZINC05282658///AC1OOQPC///CHEMBL430091///ZINC5282658///(3aS*,4R*,5E,9S*,11aS*)-4,9-dihydroxy-6-methyl-3,10-bis(methylene)-3a,4,7,8,9,10,11,11a-octahydrocyclodeca[b]furan-2(3H)-one///(3aS,4R,5E,9S,11aS)-4,9-dihydroxy-6-methyl-3,10-bis(methylene)-3a,4,7,8,9,10,11,11a-octahydrocyclodeca[b]furan-2(3H)-one///(3aS,4R,5E,9S,11aS)-4,9-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one",null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,10.69]
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ACID",null,41483,{"$nulls":3},"C9H17N3O5","HMDB29159///HMDB28807","http://www.hmdb.ca/metabolites/HMDB29159///http://www.hmdb.ca/metabolites/HMDB28807",null,"InChI=1S/C9H17N3O5/c1-4(13)7(9(16)17)12-8(15)5(10)2-3-6(11)14/h4-5,7,13H,2-3,10H2,1H3,(H2,11,14)(H,12,15)(H,16,17)","HHSJMSCOLJVTCX-UHFFFAOYSA-N",{"$nulls":6},247.116820644,"glutaminylthreonine","InChI=1S/C9H17N3O5/c1-4(13)7(9(16)17)12-8(15)5(10)2-3-6(11)14/h4-5,7,13H,2-3,10H2,1H3,(H2,11,14)(H,12,15)(H,16,17)","HHSJMSCOLJVTCX-UHFFFAOYSA-N","InChI=1S/C9H17N3O5/c1-4(13)7(9(16)17)12-8(15)5(10)2-3-6(11)14/h4-5,7,13H,2-3,10H2,1H3,(H2,11,14)(H,12,15)(H,16,17)","HHSJMSCOLJVTCX-UHFFFAOYSA-N",0,1,0,18218212,"http://pubchem.ncbi.nlm.nih.gov/compound/18218212","hmdb","glutaminylthreonine///Gln-Thr///SCHEMBL5970526///HHSJMSCOLJVTCX-UHFFFAOYSA-N///AM032030///2-(2-AMINO-4-CARBAMOYLBUTANAMIDO)-3-HYDROXYBUTANOIC ACID",null,88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,6.44]
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0.00054857990946]",0.0531007381668,"JLIDBLDQVAYHNE-QHFMCZIYSA-N",55630,"CHEBI:28937","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28937","The (1'R)-() enantiomer of abscisic acid, which does not occur naturally.","C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m0/s1","JLIDBLDQVAYHNE-QHFMCZIYSA-N",null,"C11060","http://www.genome.jp/dbget-bin/www_bget?C11060","LMPR0103050008","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPR0103050008",null,264.13615912,"(-)-Abscisic acid","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)","JLIDBLDQVAYHNE-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m0/s1","JLIDBLDQVAYHNE-QHFMCZIYSA-N",0,1,0,643732,"http://pubchem.ncbi.nlm.nih.gov/compound/643732","chebi///lipidmaps","(-)-Abscisic acid///(-)-ABA///(R)-abscisic acid///(-)-cis,trans-Abscisic acid///(2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid///UNII-4F7961S98F///14398-53-9///ABSCISIC ACID///(7E,9Z)-(6R)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid///(R)-5-(1-Hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methyl-(2Z,4E)-pentadienoic acid///4jda///(-)-(R)-Abscisic acid///(R)-(-)-Abscisic acid///AC1LD7U6///A8451_SIGMA///SCHEMBL11994582///(-)-(cis,Trans)-abscisic acid///CHEBI:28937///PBI-145///ZINC4492869///Abscisic acid, (-)-(2Z,4E)-///4F7961S98F///LMPR0103050008///Abscisic acid (-)-cis,trans-form [MI]///AJ-51215///C11060///A3712EE6-19C7-40A5-BDC5-A2BF16B73541///UNII-3B18Y5RNGK component JLIDBLDQVAYHNE-QHFMCZIYSA-N///2,4-Pentadienoic acid, 5-((1R)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, (2Z,4E)-///2,4-Pentadienoic acid,5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-, (2Z,4E)-///A9S",null,55630,"CHEBI:28937","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28937","The (1'R)-() enantiomer of abscisic acid, which does not occur naturally.","C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m0/s1","JLIDBLDQVAYHNE-QHFMCZIYSA-N",null,"C11060","http://www.genome.jp/dbget-bin/www_bget?C11060","LMPR0103050008","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPR0103050008",null,264.13615912,"(-)-Abscisic acid","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)","JLIDBLDQVAYHNE-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m0/s1","JLIDBLDQVAYHNE-QHFMCZIYSA-N",0,1,0,643732,"http://pubchem.ncbi.nlm.nih.gov/compound/643732","chebi///lipidmaps","(-)-Abscisic acid///(-)-ABA///(R)-abscisic acid///(-)-cis,trans-Abscisic acid///(2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid///UNII-4F7961S98F///14398-53-9///ABSCISIC ACID///(7E,9Z)-(6R)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid///(R)-5-(1-Hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methyl-(2Z,4E)-pentadienoic acid///4jda///(-)-(R)-Abscisic acid///(R)-(-)-Abscisic acid///AC1LD7U6///A8451_SIGMA///SCHEMBL11994582///(-)-(cis,Trans)-abscisic acid///CHEBI:28937///PBI-145///ZINC4492869///Abscisic acid, (-)-(2Z,4E)-///4F7961S98F///LMPR0103050008///Abscisic acid (-)-cis,trans-form [MI]///AJ-51215///C11060///A3712EE6-19C7-40A5-BDC5-A2BF16B73541///UNII-3B18Y5RNGK component JLIDBLDQVAYHNE-QHFMCZIYSA-N///2,4-Pentadienoic acid, 5-((1R)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, (2Z,4E)-///2,4-Pentadienoic acid,5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-, (2Z,4E)-///A9S",null,88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,6.44]
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0.00054857990946]",0.00839575923619,"MIRSLSRVCIOISZ-UHFFFAOYSA-N",74540,{"$nulls":3},"C15H20O4","HMDB38156","http://www.hmdb.ca/metabolites/HMDB38156",null,"InChI=1S/C15H20O4/c1-9(16)5-4-6-15(3)8-12-11(7-13(15)17)10(2)14(18)19-12/h11-12H,2,4-8H2,1,3H3","MIRSLSRVCIOISZ-UHFFFAOYSA-N",{"$nulls":6},264.13615912,"Umbellifolide","InChI=1S/C15H20O4/c1-9(16)5-4-6-15(3)8-12-11(7-13(15)17)10(2)14(18)19-12/h11-12H,2,4-8H2,1,3H3","MIRSLSRVCIOISZ-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9(16)5-4-6-15(3)8-12-11(7-13(15)17)10(2)14(18)19-12/h11-12H,2,4-8H2,1,3H3","MIRSLSRVCIOISZ-UHFFFAOYSA-N",0,1,0,null,null,"hmdb","(+)-Umbellifolide///4,5-Dioxo-4,5-seco-11(13)-eudesmen-12,8b-olide///Tetrahydro-6-methyl-3-methylene-6-(4-oxopentyl)-2,5-(3H,4H)-benzofurandione, 9CI///[3aR-(3aalpha,6alpha,7aalpha)]-Tetrahydro-6-methyl-3-methylene-6-(4-oxopentyl)-2,5(3H,4H)-benzofurandione",null,74540,{"$nulls":3},"C15H20O4","HMDB38156","http://www.hmdb.ca/metabolites/HMDB38156",null,"InChI=1S/C15H20O4/c1-9(16)5-4-6-15(3)8-12-11(7-13(15)17)10(2)14(18)19-12/h11-12H,2,4-8H2,1,3H3","MIRSLSRVCIOISZ-UHFFFAOYSA-N",{"$nulls":6},264.13615912,"Umbellifolide","InChI=1S/C15H20O4/c1-9(16)5-4-6-15(3)8-12-11(7-13(15)17)10(2)14(18)19-12/h11-12H,2,4-8H2,1,3H3","MIRSLSRVCIOISZ-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-9(16)5-4-6-15(3)8-12-11(7-13(15)17)10(2)14(18)19-12/h11-12H,2,4-8H2,1,3H3","MIRSLSRVCIOISZ-UHFFFAOYSA-N",0,1,0,null,null,"hmdb","(+)-Umbellifolide///4,5-Dioxo-4,5-seco-11(13)-eudesmen-12,8b-olide///Tetrahydro-6-methyl-3-methylene-6-(4-oxopentyl)-2,5-(3H,4H)-benzofurandione, 9CI///[3aR-(3aalpha,6alpha,7aalpha)]-Tetrahydro-6-methyl-3-methylene-6-(4-oxopentyl)-2,5(3H,4H)-benzofurandione",null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,10.69]
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It has been isolated from the aerial parts of Inula hupehensis.","C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h7,9-10,12-13,17H,2,4-6H2,1,3H3/t7-,9+,10+,12-,13+,15+/m1/s1","IOUNDPHKKPZPKB-GSNHZRAGSA-N",{"$nulls":6},264.13615912,"CARPESIOLIN","InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h7,9-10,12-13,17H,2,4-6H2,1,3H3","IOUNDPHKKPZPKB-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h7,9-10,12-13,17H,2,4-6H2,1,3H3/t7-,9+,10+,12-,13+,15+/m1/s1","IOUNDPHKKPZPKB-GSNHZRAGSA-N",0,1,0,10015663,"http://pubchem.ncbi.nlm.nih.gov/compound/10015663","chebi","CARPESIOLIN///CHEBI:69339///MEGxp0_001643///CHEMBL1644106///63568-73-0///6alpha-hydroxy-2,3-dihydroaromaticin///4-oxo-6-hydroxypseudoguai-11(13)-en-8,12-olide///(3aS,4S,4aR,7aS,8R,9aS)-4-hydroxy-4a,8-dimethyl-3-methylidenedecahydroazuleno[6,5-b]furan-2,5-dione",null,50010,"CHEBI:69339","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69339","A sesquiterpene lactonethat is 2,3-dihydroaromaticin substituted by an alpha-hydroxy group at position 6. It has been isolated from the aerial parts of Inula hupehensis.","C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h7,9-10,12-13,17H,2,4-6H2,1,3H3/t7-,9+,10+,12-,13+,15+/m1/s1","IOUNDPHKKPZPKB-GSNHZRAGSA-N",{"$nulls":6},264.13615912,"CARPESIOLIN","InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h7,9-10,12-13,17H,2,4-6H2,1,3H3","IOUNDPHKKPZPKB-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h7,9-10,12-13,17H,2,4-6H2,1,3H3/t7-,9+,10+,12-,13+,15+/m1/s1","IOUNDPHKKPZPKB-GSNHZRAGSA-N",0,1,0,10015663,"http://pubchem.ncbi.nlm.nih.gov/compound/10015663","chebi","CARPESIOLIN///CHEBI:69339///MEGxp0_001643///CHEMBL1644106///63568-73-0///6alpha-hydroxy-2,3-dihydroaromaticin///4-oxo-6-hydroxypseudoguai-11(13)-en-8,12-olide///(3aS,4S,4aR,7aS,8R,9aS)-4-hydroxy-4a,8-dimethyl-3-methylidenedecahydroazuleno[6,5-b]furan-2,5-dione",null,88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,6.44]
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on one of the amino groups are replaced by nitroso and 2-chloroethyl groups and one hydrogen from the other amino group is replaced by a 4-methylcyclohexyl group.","C10H18ClN3O2",{"$nulls":3},"InChI=1S/C10H18ClN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h8-9H,2-7H2,1H3,(H,12,15)","FVLVBPDQNARYJU-UHFFFAOYSA-N",null,"C07640","http://www.genome.jp/dbget-bin/www_bget?C07640",{"$nulls":3},247.108754496,"semustine","InChI=1S/C10H18ClN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h8-9H,2-7H2,1H3,(H,12,15)","FVLVBPDQNARYJU-UHFFFAOYSA-N","InChI=1S/C10H18ClN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h8-9H,2-7H2,1H3,(H,12,15)","FVLVBPDQNARYJU-UHFFFAOYSA-N",0,1,0,5198,"http://pubchem.ncbi.nlm.nih.gov/compound/5198","chebi///wikidata","semustine///Methyl-CCNU///MeCCNU///METHYL CCNU///13909-09-6///trans-Methyl-CCNU///1-(2-Chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea///Lomustine, methyl-///Semustinum///Semustina///Lomustine, methyl///NSC 95441///Urea, N-(2-chloroethyl)-N'-(4-methylcyclohexyl)-N-nitroso-///ICIG 1110///NCI-C04955///N-(2-Chloroethyl)-N'-(4-methylcyclohexyl)-N-nitrosourea///NSC95441///Semustine [USAN:INN]///Semustinum [INN-Latin]///Semustina [INN-Spanish]///UNII-EGU4CMI14D///UNII-2281H4FBL9///CCRIS 6336///CHEBI:6863///NSC 135091///Methyl-CCNU [Chloroethyl nitrosoureas]///NCGC00095051-01///Urea, 1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitroso-///1-(2-Chloroethyl)-3-(trans-4-methylcyclohexane)-1-nitrosourea///Urea, 1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitroso-, trans-///1-(2-Choroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea///1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitroso-urea///cis-1-(2-Chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea///N-(2-Chloroethyl)-N'-(trans-4-methylcyclohexyl)-N-nitrosourea///UNII-6YY7T1T567///Urea, 1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitroso-, (Z)-///Urea, N-(2-chloroethyl)-N'-(4-methylcyclohexyl)-N-nitroso-, cis-///Urea, N-(2-chloroethyl)-N'-(4-methylcyclohexyl)-N-nitroso-, trans-///1-(2-Chloroethyl)-1-([(4-methylcyclohexyl)amino]carbonyl)-2-oxohydrazine///1-(2-Chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea [Chloroethyl nitrosoureas]///33185-87-4///SMR000058889///Me-CCNU///1-[2-Chloroethyl]-3-[4-methylcyclohexyl]-1-nitrosourea///trans-Semustine///cis-Semustine///1-(2-Chloroethyl)-1-(((4-methylcyclohexyl)amino)carbonyl)-2-oxohydrazine///cis-Methyl CCNU///trans-Methyl CCNU///MeCCNU (trans)///NSC-95441///Prestwick_1013///Spectrum_001335///Semustine (USAN/INN)///AC1L1JTC///AC1Q5MLQ///Spectrum2_000911///Spectrum3_000966///Spectrum4_001084///Spectrum5_001087///EGU4CMI14D///SCHEMBL4500///DSSTox_CID_11603///DSSTox_RID_78887///DSSTox_GSID_31603///BSPBio_002571///KBioGR_001468///KBioSS_001815///MLS000069831///MLS001074931///CHEMBL12948///DivK1c_000020///S4026_SIGMA///SPECTRUM1503422///SPBio_000782///SCHEMBL4959160///CHEMBL1967746///CHEMBL2051944///CTK4C1614///HMS500A22///HSDB 7760///KBio1_000020///KBio2_001815///KBio2_004383///KBio2_006951///KBio3_001791///FVLVBPDQNARYJU-UHFFFAOYSA-N///NINDS_000020///2281H4FBL9///HMS1922C16///HMS2093E21///KST-1B5900///Pharmakon1600-01503422///ZINC3874951///Tox21_111404///AR-1B0587///CCG-39897///LS-814///NSC135091///NSC758471///ZINC03874951///NSC-135091///NSC-758471///IDI1_000020///QTL1_000073///NCGC00095051-02///NCGC00095051-03///NCGC00095051-04///NCI60_042122///OR006477///OR217586///AI3-52897///CAS-13909-09-6///LS-159442///C07640///D05822///1-(2-Chloroethyl)-3-(4-methyl-cyclohexyl)-1-nitrosourea///UNII-6YY7T1T567 component FVLVBPDQNARYJU-DTORHVGOSA-N///UNII-6YY7T1T567 component FVLVBPDQNARYJU-KYZUINATSA-N///Urea,N-(2-chloroethyl)-N'-(4-methylcyclohexyl)-N-nitroso-///1-trans-(2-Chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea///Urea, 3-(beta-chloroethyl)-1-(4-methylcyclohexyl)-3-nitroso-///Urea, 1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitroso-, cis-///1-(2-Chloroethyl)-3-(4alpha-methylcyclohexan-1alpha-yl)-1-nitrosourea///1-(2-Chloroethyl)-3-(4beta-methylcyclohexan-1alpha-yl)-1-nitrosourea///Urea, 1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitroso-, cis- (8CI)///Urea, 1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitroso-, trans- (8CI)///Urea, N-(2-chloroethyl)-N'-(4-methylcyclohexyl)-N-nitroso-, cis- (9CI)///33073-59-5",null,31992,"CHEBI:6863","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:6863","An organochlorine compound that is urea in which the two hydrogens on one of the amino groups are replaced by nitroso and 2-chloroethyl groups and one hydrogen from the other amino group is replaced by a 4-methylcyclohexyl group.","C10H18ClN3O2",{"$nulls":3},"InChI=1S/C10H18ClN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h8-9H,2-7H2,1H3,(H,12,15)","FVLVBPDQNARYJU-UHFFFAOYSA-N",null,"C07640","http://www.genome.jp/dbget-bin/www_bget?C07640",{"$nulls":3},247.108754496,"semustine","InChI=1S/C10H18ClN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h8-9H,2-7H2,1H3,(H,12,15)","FVLVBPDQNARYJU-UHFFFAOYSA-N","InChI=1S/C10H18ClN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h8-9H,2-7H2,1H3,(H,12,15)","FVLVBPDQNARYJU-UHFFFAOYSA-N",0,1,0,5198,"http://pubchem.ncbi.nlm.nih.gov/compound/5198","chebi///wikidata","semustine///Methyl-CCNU///MeCCNU///METHYL CCNU///13909-09-6///trans-Methyl-CCNU///1-(2-Chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea///Lomustine, methyl-///Semustinum///Semustina///Lomustine, methyl///NSC 95441///Urea, N-(2-chloroethyl)-N'-(4-methylcyclohexyl)-N-nitroso-///ICIG 1110///NCI-C04955///N-(2-Chloroethyl)-N'-(4-methylcyclohexyl)-N-nitrosourea///NSC95441///Semustine [USAN:INN]///Semustinum [INN-Latin]///Semustina [INN-Spanish]///UNII-EGU4CMI14D///UNII-2281H4FBL9///CCRIS 6336///CHEBI:6863///NSC 135091///Methyl-CCNU [Chloroethyl nitrosoureas]///NCGC00095051-01///Urea, 1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitroso-///1-(2-Chloroethyl)-3-(trans-4-methylcyclohexane)-1-nitrosourea///Urea, 1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitroso-, trans-///1-(2-Choroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea///1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitroso-urea///cis-1-(2-Chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea///N-(2-Chloroethyl)-N'-(trans-4-methylcyclohexyl)-N-nitrosourea///UNII-6YY7T1T567///Urea, 1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitroso-, (Z)-///Urea, N-(2-chloroethyl)-N'-(4-methylcyclohexyl)-N-nitroso-, cis-///Urea, N-(2-chloroethyl)-N'-(4-methylcyclohexyl)-N-nitroso-, trans-///1-(2-Chloroethyl)-1-([(4-methylcyclohexyl)amino]carbonyl)-2-oxohydrazine///1-(2-Chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea [Chloroethyl nitrosoureas]///33185-87-4///SMR000058889///Me-CCNU///1-[2-Chloroethyl]-3-[4-methylcyclohexyl]-1-nitrosourea///trans-Semustine///cis-Semustine///1-(2-Chloroethyl)-1-(((4-methylcyclohexyl)amino)carbonyl)-2-oxohydrazine///cis-Methyl CCNU///trans-Methyl CCNU///MeCCNU (trans)///NSC-95441///Prestwick_1013///Spectrum_001335///Semustine (USAN/INN)///AC1L1JTC///AC1Q5MLQ///Spectrum2_000911///Spectrum3_000966///Spectrum4_001084///Spectrum5_001087///EGU4CMI14D///SCHEMBL4500///DSSTox_CID_11603///DSSTox_RID_78887///DSSTox_GSID_31603///BSPBio_002571///KBioGR_001468///KBioSS_001815///MLS000069831///MLS001074931///CHEMBL12948///DivK1c_000020///S4026_SIGMA///SPECTRUM1503422///SPBio_000782///SCHEMBL4959160///CHEMBL1967746///CHEMBL2051944///CTK4C1614///HMS500A22///HSDB 7760///KBio1_000020///KBio2_001815///KBio2_004383///KBio2_006951///KBio3_001791///FVLVBPDQNARYJU-UHFFFAOYSA-N///NINDS_000020///2281H4FBL9///HMS1922C16///HMS2093E21///KST-1B5900///Pharmakon1600-01503422///ZINC3874951///Tox21_111404///AR-1B0587///CCG-39897///LS-814///NSC135091///NSC758471///ZINC03874951///NSC-135091///NSC-758471///IDI1_000020///QTL1_000073///NCGC00095051-02///NCGC00095051-03///NCGC00095051-04///NCI60_042122///OR006477///OR217586///AI3-52897///CAS-13909-09-6///LS-159442///C07640///D05822///1-(2-Chloroethyl)-3-(4-methyl-cyclohexyl)-1-nitrosourea///UNII-6YY7T1T567 component FVLVBPDQNARYJU-DTORHVGOSA-N///UNII-6YY7T1T567 component FVLVBPDQNARYJU-KYZUINATSA-N///Urea,N-(2-chloroethyl)-N'-(4-methylcyclohexyl)-N-nitroso-///1-trans-(2-Chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea///Urea, 3-(beta-chloroethyl)-1-(4-methylcyclohexyl)-3-nitroso-///Urea, 1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitroso-, cis-///1-(2-Chloroethyl)-3-(4alpha-methylcyclohexan-1alpha-yl)-1-nitrosourea///1-(2-Chloroethyl)-3-(4beta-methylcyclohexan-1alpha-yl)-1-nitrosourea///Urea, 1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitroso-, cis- (8CI)///Urea, 1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitroso-, trans- (8CI)///Urea, N-(2-chloroethyl)-N'-(4-methylcyclohexyl)-N-nitroso-, cis- (9CI)///33073-59-5",null,88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,6.44]
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[INN-Latin]///Mianserina [INN-Spanish]///24219-97-4///Mianserin [INN:BAN]///Tolvan///Mianserin Monohydrochloride///CHEMBL6437///Mianserin (INN)///Lerivon///Tolvon (TN)///CHEBI:51137///HSDB 7182///Spectrum_001810///C18H20N2///AC1L1HLP///Prestwick0_000099///Prestwick1_000099///Prestwick2_000099///Prestwick3_000099///Spectrum2_001203///Spectrum3_001836///Spectrum4_001260///Spectrum5_001772///EINECS 246-088-6///Biomol-NT_000135///BRN 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0.00054857990946]",0.360531638578,"JLIDBLDQVAYHNE-WEYXYWBQSA-N",55642,"CHEBI:62429///CHEBI:62426","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:62429///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:62426","An abscisic acid in which the two acyclic double bonds both have trans-geometry.///Any member of the class of abscisates obtained by removal of a proton from the carboxy group of a 2-trans-abscisic acid.","C15H20O4","HMDB36093","http://www.hmdb.ca/metabolites/HMDB36093",null,"InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+","JLIDBLDQVAYHNE-WEYXYWBQSA-N",{"$nulls":6},264.13615912,"cis-Abscisic acid","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)","JLIDBLDQVAYHNE-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+","JLIDBLDQVAYHNE-WEYXYWBQSA-N",0,1,0,5375200,"http://pubchem.ncbi.nlm.nih.gov/compound/5375200","chebi///hmdb","cis-Abscisic acid///ABSCISIC ACID///(+)-Abscisin II///(+)-cis-Abscisic acid///Abscisic acid, (+)-///Dormin///MLS000766141///CHEBI:62426///(+)-Abscisic acid///5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid///Dormin (abscission factor)///(2E,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid///2-cis,4-trans-Abscisic acid///cis-trans-(+)-Abscissic acid///7773-56-0///2-trans-ABA///ABA///NSC148832///NSC-148832///2, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, (Z,E)-(S)-(+)-///2, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, [S-(Z,E)]-///AC1NT9EK///AC1Q5T6J///Abscisic acid, mixed isomers///SCHEMBL2591173///SCHEMBL2591175///CHEMBL1965138///JLIDBLDQVAYHNE-WEYXYWBQSA-N///HMS1668O07///HMS2269H09///AR-1G4913///CCG-54961///NSC146877///AKOS015910460///NSC-146877///SB00645///NCGC00160152-01///NCGC00160152-02///AK394528///SMR000528625///5- -3-METHYLPENTA-2,4-DIENOICACID///FT-0604385///FT-0619562///A815249///I14-1927///SR-01000644017-1///I14-40109///(2E,4E)-3-Methyl-5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexenyl)-2,4-pentadienoic acid///(2E,4E)-3-methyl-5-(2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl)penta-2,4-dienoic acid///(2E,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl)-3-methylpenta-2,4-dienoic acid///(S-(2Z,4E))-5-(1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-2,4-pentadienoic acid #///2,4-Pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, (Z,E)-(S)-(+)-///2228-72-0",null,55642,"CHEBI:62429///CHEBI:62426","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:62429///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:62426","An abscisic acid in which the two acyclic double bonds both have trans-geometry.///Any member of the class of abscisates obtained by removal of a proton from the carboxy group of a 2-trans-abscisic acid.","C15H20O4","HMDB36093","http://www.hmdb.ca/metabolites/HMDB36093",null,"InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+","JLIDBLDQVAYHNE-WEYXYWBQSA-N",{"$nulls":6},264.13615912,"cis-Abscisic acid","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)","JLIDBLDQVAYHNE-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+","JLIDBLDQVAYHNE-WEYXYWBQSA-N",0,1,0,5375200,"http://pubchem.ncbi.nlm.nih.gov/compound/5375200","chebi///hmdb","cis-Abscisic acid///ABSCISIC ACID///(+)-Abscisin II///(+)-cis-Abscisic acid///Abscisic acid, (+)-///Dormin///MLS000766141///CHEBI:62426///(+)-Abscisic acid///5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid///Dormin (abscission factor)///(2E,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid///2-cis,4-trans-Abscisic acid///cis-trans-(+)-Abscissic acid///7773-56-0///2-trans-ABA///ABA///NSC148832///NSC-148832///2, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, (Z,E)-(S)-(+)-///2, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, [S-(Z,E)]-///AC1NT9EK///AC1Q5T6J///Abscisic acid, mixed isomers///SCHEMBL2591173///SCHEMBL2591175///CHEMBL1965138///JLIDBLDQVAYHNE-WEYXYWBQSA-N///HMS1668O07///HMS2269H09///AR-1G4913///CCG-54961///NSC146877///AKOS015910460///NSC-146877///SB00645///NCGC00160152-01///NCGC00160152-02///AK394528///SMR000528625///5- -3-METHYLPENTA-2,4-DIENOICACID///FT-0604385///FT-0619562///A815249///I14-1927///SR-01000644017-1///I14-40109///(2E,4E)-3-Methyl-5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexenyl)-2,4-pentadienoic acid///(2E,4E)-3-methyl-5-(2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl)penta-2,4-dienoic acid///(2E,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl)-3-methylpenta-2,4-dienoic acid///(S-(2Z,4E))-5-(1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-2,4-pentadienoic acid #///2,4-Pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, (Z,E)-(S)-(+)-///2228-72-0",null,88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,6.44]
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0.00054857990946]",0.110245996162,"VXWVNVFBEJTTKA-UHFFFAOYSA-N",131694,{"$nulls":3},"C15H20O4","HMDB35805","http://www.hmdb.ca/metabolites/HMDB35805",null,"InChI=1S/C15H20O4/c1-5-9(2)15(16)19-13-7-6-11(17-4)8-12(13)14-10(3)18-14/h6-10,14H,5H2,1-4H3","VXWVNVFBEJTTKA-UHFFFAOYSA-N",{"$nulls":5},"CPD-9948",264.13615912,"Butanoic acid, 2-methyl-, 4-methoxy-2-(3-methyloxiranyl)phenyl ester","InChI=1S/C15H20O4/c1-5-9(2)15(16)19-13-7-6-11(17-4)8-12(13)14-10(3)18-14/h6-10,14H,5H2,1-4H3","VXWVNVFBEJTTKA-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-5-9(2)15(16)19-13-7-6-11(17-4)8-12(13)14-10(3)18-14/h6-10,14H,5H2,1-4H3","VXWVNVFBEJTTKA-UHFFFAOYSA-N",0,1,0,545130,"http://pubchem.ncbi.nlm.nih.gov/compound/545130","metacyc///hmdb","Butanoic acid, 2-methyl-, 4-methoxy-2-(3-methyloxiranyl)phenyl ester///[4-methoxy-2-(3-methyloxiran-2-yl)phenyl] 2-methylbutanoate///97180-28-4///Thellungianin G///AC1LBZDU///ACMC-20m1ez///CTK3G8327///VXWVNVFBEJTTKA-UHFFFAOYSA-N///epoxypseudoisoeugenol-2-methylbutanoate///HE420215///2-(1',2'-Epoxypropyl)-4-methoxyphenyl 2-methylbutanoate///4-methoxy-2-(3-methyloxiran-2-yl)phenyl 2-methylbutanoate///4-Methoxy-2-(3-methyl-2-oxiranyl)phenyl 2-methylbutanoate #",null,131694,{"$nulls":3},"C15H20O4","HMDB35805","http://www.hmdb.ca/metabolites/HMDB35805",null,"InChI=1S/C15H20O4/c1-5-9(2)15(16)19-13-7-6-11(17-4)8-12(13)14-10(3)18-14/h6-10,14H,5H2,1-4H3","VXWVNVFBEJTTKA-UHFFFAOYSA-N",{"$nulls":5},"CPD-9948",264.13615912,"Butanoic acid, 2-methyl-, 4-methoxy-2-(3-methyloxiranyl)phenyl ester","InChI=1S/C15H20O4/c1-5-9(2)15(16)19-13-7-6-11(17-4)8-12(13)14-10(3)18-14/h6-10,14H,5H2,1-4H3","VXWVNVFBEJTTKA-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-5-9(2)15(16)19-13-7-6-11(17-4)8-12(13)14-10(3)18-14/h6-10,14H,5H2,1-4H3","VXWVNVFBEJTTKA-UHFFFAOYSA-N",0,1,0,545130,"http://pubchem.ncbi.nlm.nih.gov/compound/545130","metacyc///hmdb","Butanoic acid, 2-methyl-, 4-methoxy-2-(3-methyloxiranyl)phenyl ester///[4-methoxy-2-(3-methyloxiran-2-yl)phenyl] 2-methylbutanoate///97180-28-4///Thellungianin G///AC1LBZDU///ACMC-20m1ez///CTK3G8327///VXWVNVFBEJTTKA-UHFFFAOYSA-N///epoxypseudoisoeugenol-2-methylbutanoate///HE420215///2-(1',2'-Epoxypropyl)-4-methoxyphenyl 2-methylbutanoate///4-methoxy-2-(3-methyloxiran-2-yl)phenyl 2-methylbutanoate///4-Methoxy-2-(3-methyl-2-oxiranyl)phenyl 2-methylbutanoate #",null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,10.69]
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(203.10646057128906, 5903.6728515625), (203.14350891113281, 37027.046875), (204.10211181640625, 23219.00390625), (205.08653259277344, 13583.8056640625), (205.1226806640625, 35593.29296875), (211.1126708984375, 5690.830078125), (214.10289001464844, 3715.198974609375), (218.12620544433594, 12074.349609375), (219.13844299316406, 253319.234375), (220.14236450195312, 11798.51953125), (225.1002197265625, 6210.73291015625), (229.12281799316406, 144760.484375), (229.14581298828125, 5266.17578125), (246.12039184570312, 4071.0966796875), (247.13325500488281, 420367.84375), (248.13673400878906, 28866.08984375), (264.13128662109375, 7291.30029296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JLIDBLDQVAYHNE-YKALOCIXSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.375805330061,"JLIDBLDQVAYHNE-YKALOCIXSA-N",55624,"CHEBI:37569///CHEBI:2365","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:37569///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2365","The naturally occurring (1'S)-(+) enantiomer of abscisic acid. It is an important sesquiterpenoid plant hormone which acts as a regulator of plant responses to environmental stresses such as drought and cold.///An abscisic acid  anion derived from (+)-abscisic acid.","C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","JLIDBLDQVAYHNE-YKALOCIXSA-N",null,"C06082","http://www.genome.jp/dbget-bin/www_bget?C06082",null,null,"CPD-693",264.13615912,"ABSCISIC ACID","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)","JLIDBLDQVAYHNE-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","JLIDBLDQVAYHNE-YKALOCIXSA-N",0,1,0,5280896,"http://pubchem.ncbi.nlm.nih.gov/compound/5280896","chebi///wikidata///metacyc","ABSCISIC ACID///21293-29-8///Abscisin II///(S)-(+)-Abscisic acid///(+)-Abscisic acid///(2Z,4E)-5-((S)-1-Hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid///(+)-cis,trans-Abscisic Acid///(+)-(S)-Abscisic Acid///Dormin///Dormin (VAN)///(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid///2-cis,4-trans-Abscisic acid///S-ABA///Acide abscisique [French]///ABA///CHEBI:2365///(+)-S-ABA///(+)-ABA///(+)-(S)-ABA///Abscisate///EINECS 244-319-5///NSC 146877///NSC 148832///2,4-Pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, (S-(Z,E))-///BRN 2698956///Dormin (abscission factor)///(S)-5-(1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-(2Z,4E)-pentadienoic acid///cis-trans-(+)-Abscissic acid///(7E,9Z)-(6S)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid///(S-(Z,E))-5-(1-Hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid///Acide abscisique///A8S///AC1NQXQY///AmbotzLS-1212///3w9r///UNII-72S9A8J5GW///SCHEMBL33612///A4906_SIGMA///(+)-cis, trans-Abscisic acid///72S9A8J5GW///CHEMBL288040///Abscisic Acid (Dormin pound(c)///BDBM85037///(+)-(cis,trans)-Abscisic Acid///JLIDBLDQVAYHNE-YKALOCIXSA-N///5-[(1S)-1-HYDROXY-2,6,6-TRIMETHYL-4-OXO-2-CYCLOHEXEN-1-YL]-3-METHYL-2Z,4E-PENTADIENOIC ACID///ZINC4492870///0838AB///CA-164///(+)-cis,trans-Abscisic Acid, 98%///AKOS016010487///AB02708///SMP2_000105///(.+/-.)-2-cis-4-trans-Abscisic acid///AJ-51216///AK116515///OR061579///OR108616///CAS_14375-45-2///KB-206884///LS-101427///FT-0604467///FT-0621710///ST24034196///A-0120///C06082///M01286///3B1-003011///660B2F57-E391-4B41-B607-EDDC95482FD0///UNII-3B18Y5RNGK component JLIDBLDQVAYHNE-YKALOCIXSA-N///S7594,21293-29-8///(2Z,4E)-(S)-5-(1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-2,4-pentanedienoic acid///(S)-5-(1-HYDROXY-2,6,6-TRIMETHYL-4-OXOCYCLOHEX-2-EN-1-YL)-3-METHYL-(2Z,4E)-PENTADIENOIC ACID///(S-(Z,E))-5-(1-HYDROXY-2,6,6-TRIMETHYL)-4-OXO-2-CYCLOHEXEN-1-YL-3-METHYL-2,4-PENTADIENOIC ACID///(S-(Z,E)])-5-(1-Hydroxy-2,6,6-trimethyl)-4-oxo-2-cyclohexen-1-yl-3-methyl-2,4-pentadienoic Acid///11010-88-1///11027-12-6///11038-32-7///14488-90-5///16669-24-2///18463-18-8///22330-12-7///34612-56-1",null,55624,"CHEBI:37569///CHEBI:2365","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:37569///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2365","The naturally occurring (1'S)-(+) enantiomer of abscisic acid. It is an important sesquiterpenoid plant hormone which acts as a regulator of plant responses to environmental stresses such as drought and cold.///An abscisic acid  anion derived from (+)-abscisic acid.","C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","JLIDBLDQVAYHNE-YKALOCIXSA-N",null,"C06082","http://www.genome.jp/dbget-bin/www_bget?C06082",null,null,"CPD-693",264.13615912,"ABSCISIC ACID","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)","JLIDBLDQVAYHNE-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1","JLIDBLDQVAYHNE-YKALOCIXSA-N",0,1,0,5280896,"http://pubchem.ncbi.nlm.nih.gov/compound/5280896","chebi///wikidata///metacyc","ABSCISIC ACID///21293-29-8///Abscisin II///(S)-(+)-Abscisic acid///(+)-Abscisic acid///(2Z,4E)-5-((S)-1-Hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid///(+)-cis,trans-Abscisic Acid///(+)-(S)-Abscisic Acid///Dormin///Dormin (VAN)///(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid///2-cis,4-trans-Abscisic acid///S-ABA///Acide abscisique [French]///ABA///CHEBI:2365///(+)-S-ABA///(+)-ABA///(+)-(S)-ABA///Abscisate///EINECS 244-319-5///NSC 146877///NSC 148832///2,4-Pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, (S-(Z,E))-///BRN 2698956///Dormin (abscission factor)///(S)-5-(1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-(2Z,4E)-pentadienoic acid///cis-trans-(+)-Abscissic acid///(7E,9Z)-(6S)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid///(S-(Z,E))-5-(1-Hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid///Acide abscisique///A8S///AC1NQXQY///AmbotzLS-1212///3w9r///UNII-72S9A8J5GW///SCHEMBL33612///A4906_SIGMA///(+)-cis, trans-Abscisic acid///72S9A8J5GW///CHEMBL288040///Abscisic Acid (Dormin pound(c)///BDBM85037///(+)-(cis,trans)-Abscisic Acid///JLIDBLDQVAYHNE-YKALOCIXSA-N///5-[(1S)-1-HYDROXY-2,6,6-TRIMETHYL-4-OXO-2-CYCLOHEXEN-1-YL]-3-METHYL-2Z,4E-PENTADIENOIC ACID///ZINC4492870///0838AB///CA-164///(+)-cis,trans-Abscisic Acid, 98%///AKOS016010487///AB02708///SMP2_000105///(.+/-.)-2-cis-4-trans-Abscisic acid///AJ-51216///AK116515///OR061579///OR108616///CAS_14375-45-2///KB-206884///LS-101427///FT-0604467///FT-0621710///ST24034196///A-0120///C06082///M01286///3B1-003011///660B2F57-E391-4B41-B607-EDDC95482FD0///UNII-3B18Y5RNGK component JLIDBLDQVAYHNE-YKALOCIXSA-N///S7594,21293-29-8///(2Z,4E)-(S)-5-(1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-2,4-pentanedienoic acid///(S)-5-(1-HYDROXY-2,6,6-TRIMETHYL-4-OXOCYCLOHEX-2-EN-1-YL)-3-METHYL-(2Z,4E)-PENTADIENOIC ACID///(S-(Z,E))-5-(1-HYDROXY-2,6,6-TRIMETHYL)-4-OXO-2-CYCLOHEXEN-1-YL-3-METHYL-2,4-PENTADIENOIC ACID///(S-(Z,E)])-5-(1-Hydroxy-2,6,6-trimethyl)-4-oxo-2-cyclohexen-1-yl-3-methyl-2,4-pentadienoic Acid///11010-88-1///11027-12-6///11038-32-7///14488-90-5///16669-24-2///18463-18-8///22330-12-7///34612-56-1",null,88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,6.44]
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stilbene///Stilbamidinum///4,4'-Diamidinostilbene///4,4'-Stilbenedicarboxamidine///Benzamidine, 4,4'-vinylenedi-///UNII-ST31IIO5EW///BA 2652///CHEMBL142304///EINECS 204-519-5///BRN 3206434///4,4'-ethene-1,2-diyldibenzenecarboximidamide///NSC-35605///122-06-5///C16H16N4///Stilbamidine [BAN]///ST31IIO5EW///AC1NS12G///AC1Q1U9B///SCHEMBL208655///ZINC2079///MMURVNDSFNJHAM-OWOJBTEDSA-N///6935-63-3 (di-hydrochloride)///NCI35605///AR-1F8003///BDBM50210461///CCG-36712///4,4''-(ethene-1,2-diyl)dibenzimidamide///LS-146792///4,4'-(1,2-Ethanediyl)bisbenzenecarboximidamide///4-09-00-03639 (Beilstein Handbook Reference)///Benzenecarboximidamide, 4,4'-(1,2-ethenediyl)bis-///4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide///4-((E)-2-{4-[(Z)-amino(imino)methyl]phenyl}vinyl)benzenecarboximidamide///(stilbamidine)4-[2-[4-amino(imino)methylphenyl]-(E)-1-ethenyl]phenyl-iminomethanamine///4-((E)-2-{4-[(Z)-amino(imino)methyl]phenyl}vinyl)benzenecarboximidamide(stilbamidine isethionate)",null,75465,"CHEBI:79890","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79890",null,"C16H16N4",{"$nulls":3},"InChI=1S/C16H16N4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h1-10H,(H3,17,18)(H3,19,20)/b2-1+","MMURVNDSFNJHAM-OWOJBTEDSA-N",null,"C15389","http://www.genome.jp/dbget-bin/www_bget?C15389",{"$nulls":3},264.137496512,"Stilbamidine","InChI=1S/C16H16N4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h1-10H,(H3,17,18)(H3,19,20)","MMURVNDSFNJHAM-UHFFFAOYSA-N","InChI=1S/C16H16N4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h1-10H,(H3,17,18)(H3,19,20)/b2-1+","MMURVNDSFNJHAM-OWOJBTEDSA-N",0,1,0,5351747,"http://pubchem.ncbi.nlm.nih.gov/compound/5351747","chebi","Stilbamidine///Diamidino stilbene///Stilbamidinum///4,4'-Diamidinostilbene///4,4'-Stilbenedicarboxamidine///Benzamidine, 4,4'-vinylenedi-///UNII-ST31IIO5EW///BA 2652///CHEMBL142304///EINECS 204-519-5///BRN 3206434///4,4'-ethene-1,2-diyldibenzenecarboximidamide///NSC-35605///122-06-5///C16H16N4///Stilbamidine [BAN]///ST31IIO5EW///AC1NS12G///AC1Q1U9B///SCHEMBL208655///ZINC2079///MMURVNDSFNJHAM-OWOJBTEDSA-N///6935-63-3 (di-hydrochloride)///NCI35605///AR-1F8003///BDBM50210461///CCG-36712///4,4''-(ethene-1,2-diyl)dibenzimidamide///LS-146792///4,4'-(1,2-Ethanediyl)bisbenzenecarboximidamide///4-09-00-03639 (Beilstein Handbook Reference)///Benzenecarboximidamide, 4,4'-(1,2-ethenediyl)bis-///4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide///4-((E)-2-{4-[(Z)-amino(imino)methyl]phenyl}vinyl)benzenecarboximidamide///(stilbamidine)4-[2-[4-amino(imino)methylphenyl]-(E)-1-ethenyl]phenyl-iminomethanamine///4-((E)-2-{4-[(Z)-amino(imino)methyl]phenyl}vinyl)benzenecarboximidamide(stilbamidine isethionate)",null,88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,6.44]
[265,2.5335619,23395790,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.231021881103516, 10389.5625), (59.259254455566406, 10965.435546875), (60.045299530029297, 142634.78125), (68.995391845703125, 20308.986328125), (72.081611633300781, 227499.96875), (75.323524475097656, 13544.431640625), (89.102867126464844, 19583.912109375), (89.107963562011719, 301807.0625), (90.347030639648438, 12255.16796875), (98.060531616210938, 18960.517578125), (115.08670043945312, 77254.3203125), (117.0333251953125, 57541.2734375), (121.06501007080078, 20968.8046875), (123.03599548339844, 22266.248046875), (123.04428863525391, 397996.0625), (145.02853393554688, 787317.8125), (146.03181457519531, 32490.11328125), (147.04403686523438, 101889.9765625), (149.05970764160156, 26102.830078125), (155.56790161132812, 13819.0859375), (160.03755187988281, 19367.244140625), (165.05488586425781, 639313.1875), (177.05482482910156, 4709897.0), (178.05838012695312, 289975.46875), (188.03202819824219, 106192.3203125), (192.06388854980469, 29079.625), (204.10260009765625, 170977.421875), (218.04298400878906, 27528.7890625), (224.09226989746094, 20213.724609375), (234.03761291503906, 285175.75), (248.05317687988281, 87487.8671875), (248.12841796875, 454407.65625), (249.13131713867188, 25721.525390625), (264.08218383789062, 13985.5693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SFWJSWFCAFRBKG-MJBXVCDLSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000857255465854,"SFWJSWFCAFRBKG-MJBXVCDLSA-N",186138,null,null,"No description","C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-8-11(17)9-6-13(2,7-16)12(18)10(9)14(3,19)15(8)4-5-15/h12,16,18-19H,1,4-7H2,2-3H3/t12-,13+,14-/m0/s1","SFWJSWFCAFRBKG-MJBXVCDLSA-N",{"$nulls":6},264.13615912,"Untitled","InChI=1S/C15H20O4/c1-8-11(17)9-6-13(2,7-16)12(18)10(9)14(3,19)15(8)4-5-15/h12,16,18-19H,1,4-7H2,2-3H3","SFWJSWFCAFRBKG-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-8-11(17)9-6-13(2,7-16)12(18)10(9)14(3,19)15(8)4-5-15/h12,16,18-19H,1,4-7H2,2-3H3/t12-,13+,14-/m0/s1","SFWJSWFCAFRBKG-MJBXVCDLSA-N",0,0,0,{"$nulls":5},186138,null,null,"No description","C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-8-11(17)9-6-13(2,7-16)12(18)10(9)14(3,19)15(8)4-5-15/h12,16,18-19H,1,4-7H2,2-3H3/t12-,13+,14-/m0/s1","SFWJSWFCAFRBKG-MJBXVCDLSA-N",{"$nulls":6},264.13615912,"Untitled","InChI=1S/C15H20O4/c1-8-11(17)9-6-13(2,7-16)12(18)10(9)14(3,19)15(8)4-5-15/h12,16,18-19H,1,4-7H2,2-3H3","SFWJSWFCAFRBKG-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-8-11(17)9-6-13(2,7-16)12(18)10(9)14(3,19)15(8)4-5-15/h12,16,18-19H,1,4-7H2,2-3H3/t12-,13+,14-/m0/s1","SFWJSWFCAFRBKG-MJBXVCDLSA-N",0,0,0,{"$nulls":5},4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,10.69]
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[265,2.5335619,23395790,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.231021881103516, 10389.5625), (59.259254455566406, 10965.435546875), (60.045299530029297, 142634.78125), (68.995391845703125, 20308.986328125), (72.081611633300781, 227499.96875), (75.323524475097656, 13544.431640625), (89.102867126464844, 19583.912109375), (89.107963562011719, 301807.0625), (90.347030639648438, 12255.16796875), (98.060531616210938, 18960.517578125), (115.08670043945312, 77254.3203125), (117.0333251953125, 57541.2734375), (121.06501007080078, 20968.8046875), (123.03599548339844, 22266.248046875), (123.04428863525391, 397996.0625), (145.02853393554688, 787317.8125), (146.03181457519531, 32490.11328125), (147.04403686523438, 101889.9765625), (149.05970764160156, 26102.830078125), (155.56790161132812, 13819.0859375), (160.03755187988281, 19367.244140625), (165.05488586425781, 639313.1875), (177.05482482910156, 4709897.0), (178.05838012695312, 289975.46875), (188.03202819824219, 106192.3203125), (192.06388854980469, 29079.625), (204.10260009765625, 170977.421875), (218.04298400878906, 27528.7890625), (224.09226989746094, 20213.724609375), (234.03761291503906, 285175.75), (248.05317687988281, 87487.8671875), (248.12841796875, 454407.65625), (249.13131713867188, 25721.525390625), (264.08218383789062, 13985.5693359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IRQABZMILSIZKE-IPZIOGDXSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0016146833229,"IRQABZMILSIZKE-IPZIOGDXSA-N",193499,null,null,"No description","C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-8-3-12-13(11(6-16)14(18)19-12)10-5-15(2,7-17)4-9(8)10/h8,12,16-17H,3-7H2,1-2H3/t8-,12+,15-/m1/s1","IRQABZMILSIZKE-IPZIOGDXSA-N",{"$nulls":6},264.13615912,"Untitled","InChI=1S/C15H20O4/c1-8-3-12-13(11(6-16)14(18)19-12)10-5-15(2,7-17)4-9(8)10/h8,12,16-17H,3-7H2,1-2H3","IRQABZMILSIZKE-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-8-3-12-13(11(6-16)14(18)19-12)10-5-15(2,7-17)4-9(8)10/h8,12,16-17H,3-7H2,1-2H3/t8-,12+,15-/m1/s1","IRQABZMILSIZKE-IPZIOGDXSA-N",0,0,0,{"$nulls":5},193499,null,null,"No description","C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-8-3-12-13(11(6-16)14(18)19-12)10-5-15(2,7-17)4-9(8)10/h8,12,16-17H,3-7H2,1-2H3/t8-,12+,15-/m1/s1","IRQABZMILSIZKE-IPZIOGDXSA-N",{"$nulls":6},264.13615912,"Untitled","InChI=1S/C15H20O4/c1-8-3-12-13(11(6-16)14(18)19-12)10-5-15(2,7-17)4-9(8)10/h8,12,16-17H,3-7H2,1-2H3","IRQABZMILSIZKE-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-8-3-12-13(11(6-16)14(18)19-12)10-5-15(2,7-17)4-9(8)10/h8,12,16-17H,3-7H2,1-2H3/t8-,12+,15-/m1/s1","IRQABZMILSIZKE-IPZIOGDXSA-N",0,0,0,{"$nulls":5},88,"ND","GenotypeAN2",381439734,160397758,2.37808644433,0.0490198308998,"265.1484@6.44",0.172548626224,6.44]
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8460.3076171875), (229.12255859375, 404861.0), (230.1263427734375, 38837.41015625), (247.13301086425781, 933284.4375), (248.13615417480469, 84887.5078125), (257.22747802734375, 6534.224609375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JLIDBLDQVAYHNE-XQFZKXHBSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0534305987126,"JLIDBLDQVAYHNE-XQFZKXHBSA-N",55653,"CHEBI:62433///CHEBI:18657","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:62433///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18657","A 2-trans-abscisate obtained by removal of a proton from the carboxy group of (R)-2-trans-abscisic acid.///A 2-trans-abscisic acid with (R)-configuration at the chiral centre.","C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m0/s1","JLIDBLDQVAYHNE-XQFZKXHBSA-N",{"$nulls":3},"LMPR0103050012","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPR0103050012",null,264.13615912,"(R)-2-trans-abscisic acid","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)","JLIDBLDQVAYHNE-UHFFFAOYSA-N","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m0/s1","JLIDBLDQVAYHNE-XQFZKXHBSA-N",0,1,0,636693,"http://pubchem.ncbi.nlm.nih.gov/compound/636693","chebi///lipidmaps","(R)-2-trans-abscisic acid///(2E,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid///(7E,9E)-(6R)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid///AC1LCSQG///SCHEMBL2590419///SCHEMBL14137764///CHEBI:18657///ZINC105181///CCG-38261///NCI148832///LMPR0103050012///5-[(1R)-2,6,6-Trimethyl-4-oxo-1-hydroxy-2-cyclohexenyl]-3-methyl-2,4-pentadienoic acid///(2E,4E)-3-Methyl-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexenyl]-2,4-pentadienoic acid",null,55653,"CHEBI:62433///CHEBI:18657","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:62433///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18657","A 2-trans-abscisate obtained by removal of a proton from the carboxy group of (R)-2-trans-abscisic acid.///A 2-trans-abscisic acid with (R)-configuration at the chiral centre.","C15H20O4",{"$nulls":3},"InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m0/s1","JLIDBLDQVAYHNE-XQFZKXHBSA-N",{"$nulls":3},"LMPR0103050012","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPR0103050012",null,264.13615912,"(R)-2-trans-abscisic 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0.00054857990946]",0.00773737708363,"BWUHENPAEMNGQJ-UHFFFAOYSA-N",12899,{"$nulls":3},"C9H17N3O5","HMDB29059","http://www.hmdb.ca/metabolites/HMDB29059",null,"InChI=1S/C9H17N3O5/c1-4(13)7(11)8(15)12-5(9(16)17)2-3-6(10)14/h4-5,7,13H,2-3,11H2,1H3,(H2,10,14)(H,12,15)(H,16,17)","BWUHENPAEMNGQJ-UHFFFAOYSA-N",{"$nulls":6},247.116820644,"Thr-Gln","InChI=1S/C9H17N3O5/c1-4(13)7(11)8(15)12-5(9(16)17)2-3-6(10)14/h4-5,7,13H,2-3,11H2,1H3,(H2,10,14)(H,12,15)(H,16,17)","BWUHENPAEMNGQJ-UHFFFAOYSA-N","InChI=1S/C9H17N3O5/c1-4(13)7(11)8(15)12-5(9(16)17)2-3-6(10)14/h4-5,7,13H,2-3,11H2,1H3,(H2,10,14)(H,12,15)(H,16,17)","BWUHENPAEMNGQJ-UHFFFAOYSA-N",0,1,0,3618482,"http://pubchem.ncbi.nlm.nih.gov/compound/3618482","hmdb","Thr-Gln///threonylglutamine///AC1MUHFS///T3275_SIGMA///SCHEMBL5970089///BWUHENPAEMNGQJ-UHFFFAOYSA-N///TQ///AM001478///2-(2-amino-3-hydroxybutanamido)-4-carbamoylbutanoic acid///5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoic acid",null,12899,{"$nulls":3},"C9H17N3O5","HMDB29059","http://www.hmdb.ca/metabolites/HMDB29059",null,"InChI=1S/C9H17N3O5/c1-4(13)7(11)8(15)12-5(9(16)17)2-3-6(10)14/h4-5,7,13H,2-3,11H2,1H3,(H2,10,14)(H,12,15)(H,16,17)","BWUHENPAEMNGQJ-UHFFFAOYSA-N",{"$nulls":6},247.116820644,"Thr-Gln","InChI=1S/C9H17N3O5/c1-4(13)7(11)8(15)12-5(9(16)17)2-3-6(10)14/h4-5,7,13H,2-3,11H2,1H3,(H2,10,14)(H,12,15)(H,16,17)","BWUHENPAEMNGQJ-UHFFFAOYSA-N","InChI=1S/C9H17N3O5/c1-4(13)7(11)8(15)12-5(9(16)17)2-3-6(10)14/h4-5,7,13H,2-3,11H2,1H3,(H2,10,14)(H,12,15)(H,16,17)","BWUHENPAEMNGQJ-UHFFFAOYSA-N",0,1,0,3618482,"http://pubchem.ncbi.nlm.nih.gov/compound/3618482","hmdb","Thr-Gln///threonylglutamine///AC1MUHFS///T3275_SIGMA///SCHEMBL5970089///BWUHENPAEMNGQJ-UHFFFAOYSA-N///TQ///AM001478///2-(2-amino-3-hydroxybutanamido)-4-carbamoylbutanoic acid///5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoic acid",null,4391,"ND","GenotypeAN2",188546.446143,75622.298051,2.49326522735,0.0413982333966,"265.1486@10.69",0.156365699716,10.69]
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[335,5.9544838,7673319,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(57.337127685546875, 2742.257568359375), (66.789329528808594, 2886.00390625), (67.054954528808594, 5278.9765625), (81.070457458496094, 4767.79150390625), (83.927658081054688, 3948.523681640625), (83.931953430175781, 5641.1650390625), (90.733558654785156, 3678.483642578125), (93.941001892089844, 3297.47412109375), (94.731643676757812, 3028.8056640625), (95.086257934570312, 4212.2548828125), (121.10155487060547, 4107.93017578125), (137.45683288574219, 3752.257568359375), (230.00576782226562, 3369.30908203125), (234.94566345214844, 3593.656005859375), (260.85150146484375, 3904.203369140625), (334.20498657226562, 4911.67529296875), (334.3387451171875, 6715.99951171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FSAJSEVTHKZHSQ-OBNKQFAMSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0756421582562,"FSAJSEVTHKZHSQ-OBNKQFAMSA-N",197782,null,null,"No description","C20H30O4",{"$nulls":3},"InChI=1S/C20H30O4/c1-6-18(4)11-8-12-13(15(18)22)14(21)16(23)20(24)17(2,3)9-7-10-19(12,20)5/h6,14-15,21-22,24H,1,7-11H2,2-5H3/t14-,15+,18-,19+,20+/m0/s1","FSAJSEVTHKZHSQ-OBNKQFAMSA-N",{"$nulls":6},334.21440944,"Untitled","InChI=1S/C20H30O4/c1-6-18(4)11-8-12-13(15(18)22)14(21)16(23)20(24)17(2,3)9-7-10-19(12,20)5/h6,14-15,21-22,24H,1,7-11H2,2-5H3","FSAJSEVTHKZHSQ-UHFFFAOYSA-N","InChI=1S/C20H30O4/c1-6-18(4)11-8-12-13(15(18)22)14(21)16(23)20(24)17(2,3)9-7-10-19(12,20)5/h6,14-15,21-22,24H,1,7-11H2,2-5H3/t14-,15+,18-,19+,20+/m0/s1","FSAJSEVTHKZHSQ-OBNKQFAMSA-N",0,0,0,{"$nulls":5},197782,null,null,"No description","C20H30O4",{"$nulls":3},"InChI=1S/C20H30O4/c1-6-18(4)11-8-12-13(15(18)22)14(21)16(23)20(24)17(2,3)9-7-10-19(12,20)5/h6,14-15,21-22,24H,1,7-11H2,2-5H3/t14-,15+,18-,19+,20+/m0/s1","FSAJSEVTHKZHSQ-OBNKQFAMSA-N",{"$nulls":6},334.21440944,"Untitled","InChI=1S/C20H30O4/c1-6-18(4)11-8-12-13(15(18)22)14(21)16(23)20(24)17(2,3)9-7-10-19(12,20)5/h6,14-15,21-22,24H,1,7-11H2,2-5H3","FSAJSEVTHKZHSQ-UHFFFAOYSA-N","InChI=1S/C20H30O4/c1-6-18(4)11-8-12-13(15(18)22)14(21)16(23)20(24)17(2,3)9-7-10-19(12,20)5/h6,14-15,21-22,24H,1,7-11H2,2-5H3/t14-,15+,18-,19+,20+/m0/s1","FSAJSEVTHKZHSQ-OBNKQFAMSA-N",0,0,0,{"$nulls":5},5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,9.62]
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[335,5.9544838,7673319,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(57.337127685546875, 2742.257568359375), (66.789329528808594, 2886.00390625), (67.054954528808594, 5278.9765625), (81.070457458496094, 4767.79150390625), (83.927658081054688, 3948.523681640625), (83.931953430175781, 5641.1650390625), (90.733558654785156, 3678.483642578125), (93.941001892089844, 3297.47412109375), (94.731643676757812, 3028.8056640625), (95.086257934570312, 4212.2548828125), (121.10155487060547, 4107.93017578125), (137.45683288574219, 3752.257568359375), (230.00576782226562, 3369.30908203125), (234.94566345214844, 3593.656005859375), (260.85150146484375, 3904.203369140625), (334.20498657226562, 4911.67529296875), (334.3387451171875, 6715.99951171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NMONGVDUESEHOK-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00397357743507,"NMONGVDUESEHOK-UHFFFAOYSA-N",{"$nulls":60},5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,9.62]
[335,5.9397342,4096471.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.014789581298828, 2123.400146484375), (55.055194854736328, 3353.751220703125), (57.034088134765625, 2396.755126953125), (63.818477630615234, 2561.646728515625), (65.368339538574219, 2652.999267578125), (67.055130004882812, 5402.21875), (69.070709228515625, 3504.818359375), (75.055496215820312, 2357.6337890625), (79.055038452148438, 2505.76904296875), (81.070541381835938, 9224.107421875), (89.218978881835938, 2495.521240234375), (90.178001403808594, 2209.6513671875), (93.070472717285156, 9331.34375), (95.086013793945312, 12293.966796875), (107.08586120605469, 4311.67724609375), (109.10142517089844, 4009.848388671875), (121.1016845703125, 2620.98828125), (148.11045837402344, 2482.291748046875), (201.07493591308594, 2619.080810546875), (251.90361022949219, 2700.781494140625), (334.11956787109375, 2327.17138671875), (334.20703125, 14521.080078125), (334.33834838867188, 2667.019775390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YKIUQPPQZSVUED-OBYDOTQASA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.190407267035,"YKIUQPPQZSVUED-OBYDOTQASA-N",148069,"CHEBI:91301","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:91301","An icosanoid anion that is the conjugate base of 5,20-di-HEPE arising from deprotonation of the carboxylic acid functions; major species at pH 7.3.","C20H30O4",{"$nulls":3},"InChI=1S/C20H30O4/c21-18-13-11-9-7-5-3-1-2-4-6-8-10-12-15-19(22)16-14-17-20(23)24/h2-5,8-12,15,19,21-22H,1,6-7,13-14,16-18H2,(H,23,24)/b4-2-,5-3-,10-8-,11-9-,15-12+","YKIUQPPQZSVUED-OBYDOTQASA-N",{"$nulls":6},334.21440944,"5,20-DHEPE","InChI=1S/C20H30O4/c21-18-13-11-9-7-5-3-1-2-4-6-8-10-12-15-19(22)16-14-17-20(23)24/h2-5,8-12,15,19,21-22H,1,6-7,13-14,16-18H2,(H,23,24)","YKIUQPPQZSVUED-UHFFFAOYSA-N","InChI=1S/C20H30O4/c21-18-13-11-9-7-5-3-1-2-4-6-8-10-12-15-19(22)16-14-17-20(23)24/h2-5,8-12,15,19,21-22H,1,6-7,13-14,16-18H2,(H,23,24)/b4-2-,5-3-,10-8-,11-9-,15-12+","YKIUQPPQZSVUED-OBYDOTQASA-N",0,1,0,118796924,"http://pubchem.ncbi.nlm.nih.gov/compound/118796924","chebi","5,20-DHEPE///CHEBI:130073///(6E,8Z,11Z,14Z,17Z)-5,20-dihydroxyicosapentaenoic acid///5,20-dihydroxy-(6E,8Z,11Z,14Z,17Z)-icosapentaenoic acid///(6E,8Z,11Z,14Z,17Z)-5,20-dihydroxyicosa-6,8,11,14,17-pentaenoic acid",null,148069,"CHEBI:91301","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:91301","An icosanoid anion that is the conjugate base of 5,20-di-HEPE arising from deprotonation of the carboxylic acid functions; major species at pH 7.3.","C20H30O4",{"$nulls":3},"InChI=1S/C20H30O4/c21-18-13-11-9-7-5-3-1-2-4-6-8-10-12-15-19(22)16-14-17-20(23)24/h2-5,8-12,15,19,21-22H,1,6-7,13-14,16-18H2,(H,23,24)/b4-2-,5-3-,10-8-,11-9-,15-12+","YKIUQPPQZSVUED-OBYDOTQASA-N",{"$nulls":6},334.21440944,"5,20-DHEPE","InChI=1S/C20H30O4/c21-18-13-11-9-7-5-3-1-2-4-6-8-10-12-15-19(22)16-14-17-20(23)24/h2-5,8-12,15,19,21-22H,1,6-7,13-14,16-18H2,(H,23,24)","YKIUQPPQZSVUED-UHFFFAOYSA-N","InChI=1S/C20H30O4/c21-18-13-11-9-7-5-3-1-2-4-6-8-10-12-15-19(22)16-14-17-20(23)24/h2-5,8-12,15,19,21-22H,1,6-7,13-14,16-18H2,(H,23,24)/b4-2-,5-3-,10-8-,11-9-,15-12+","YKIUQPPQZSVUED-OBYDOTQASA-N",0,1,0,118796924,"http://pubchem.ncbi.nlm.nih.gov/compound/118796924","chebi","5,20-DHEPE///CHEBI:130073///(6E,8Z,11Z,14Z,17Z)-5,20-dihydroxyicosapentaenoic acid///5,20-dihydroxy-(6E,8Z,11Z,14Z,17Z)-icosapentaenoic acid///(6E,8Z,11Z,14Z,17Z)-5,20-dihydroxyicosa-6,8,11,14,17-pentaenoic acid",null,5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,9.62]
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[335,6.0556094,8322204.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.987148284912109, 4470.63037109375), (81.070480346679688, 4391.06005859375), (92.649078369140625, 4644.77392578125), (95.086143493652344, 5241.25537109375), (108.56211853027344, 4585.14013671875), (108.8038330078125, 4281.6611328125), (136.80087280273438, 4352.18505859375), (248.73828125, 5600.67431640625), (289.13803100585938, 20169.48046875), (291.00503540039062, 5318.9736328125), (328.2991943359375, 4821.10888671875), (334.20562744140625, 22998.419921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ABEFPCRGBOFMDC-MPXXBEOSSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0867749411118,"ABEFPCRGBOFMDC-MPXXBEOSSA-N",171989,null,null,"No description","C20H30O4",{"$nulls":3},"InChI=1S/C20H30O4/c1-12-6-5-8-19(4)17(21)20(22)16-14(11-23-20)18(3,9-7-12)13(2)10-15(16)24-19/h6,13,15,17,21-22H,5,7-11H2,1-4H3/b12-6+/t13-,15-,17+,18+,19+,20+/m1/s1","ABEFPCRGBOFMDC-MPXXBEOSSA-N",{"$nulls":6},334.21440944,"Untitled","InChI=1S/C20H30O4/c1-12-6-5-8-19(4)17(21)20(22)16-14(11-23-20)18(3,9-7-12)13(2)10-15(16)24-19/h6,13,15,17,21-22H,5,7-11H2,1-4H3","ABEFPCRGBOFMDC-UHFFFAOYSA-N","InChI=1S/C20H30O4/c1-12-6-5-8-19(4)17(21)20(22)16-14(11-23-20)18(3,9-7-12)13(2)10-15(16)24-19/h6,13,15,17,21-22H,5,7-11H2,1-4H3/b12-6+/t13-,15-,17+,18+,19+,20+/m1/s1","ABEFPCRGBOFMDC-MPXXBEOSSA-N",0,0,0,{"$nulls":5},171989,null,null,"No description","C20H30O4",{"$nulls":3},"InChI=1S/C20H30O4/c1-12-6-5-8-19(4)17(21)20(22)16-14(11-23-20)18(3,9-7-12)13(2)10-15(16)24-19/h6,13,15,17,21-22H,5,7-11H2,1-4H3/b12-6+/t13-,15-,17+,18+,19+,20+/m1/s1","ABEFPCRGBOFMDC-MPXXBEOSSA-N",{"$nulls":6},334.21440944,"Untitled","InChI=1S/C20H30O4/c1-12-6-5-8-19(4)17(21)20(22)16-14(11-23-20)18(3,9-7-12)13(2)10-15(16)24-19/h6,13,15,17,21-22H,5,7-11H2,1-4H3","ABEFPCRGBOFMDC-UHFFFAOYSA-N","InChI=1S/C20H30O4/c1-12-6-5-8-19(4)17(21)20(22)16-14(11-23-20)18(3,9-7-12)13(2)10-15(16)24-19/h6,13,15,17,21-22H,5,7-11H2,1-4H3/b12-6+/t13-,15-,17+,18+,19+,20+/m1/s1","ABEFPCRGBOFMDC-MPXXBEOSSA-N",0,0,0,{"$nulls":5},5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,9.62]
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[335,6.0556094,8322204.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.987148284912109, 4470.63037109375), (81.070480346679688, 4391.06005859375), (92.649078369140625, 4644.77392578125), (95.086143493652344, 5241.25537109375), (108.56211853027344, 4585.14013671875), (108.8038330078125, 4281.6611328125), (136.80087280273438, 4352.18505859375), (248.73828125, 5600.67431640625), (289.13803100585938, 20169.48046875), (291.00503540039062, 5318.9736328125), (328.2991943359375, 4821.10888671875), (334.20562744140625, 22998.419921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YONQBPOWOZLKHS-NDTUJAEZSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000626153894587,"YONQBPOWOZLKHS-NDTUJAEZSA-N",149161,"CHEBI:75346///CHEBI:75833","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75346///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75833","An unsaturated fatty acid anion that is the conjugate base of (8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoic acid, obtained by deprotonation of the carboxy group.///(8E,12Z)-10-hydroperoxy-8,12-octadecadienoic acid with S-configuration at C-10.","C18H32O4",{"$nulls":3},"InChI=1S/C18H32O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h8,11-12,15,17,21H,2-7,9-10,13-14,16H2,1H3,(H,19,20)/b11-8-,15-12+/t17-/m0/s1","YONQBPOWOZLKHS-NDTUJAEZSA-N",{"$nulls":3},"LMFA02000286","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA02000286","CPD-15842",312.230059504,"10S-HpODE","InChI=1S/C18H32O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h8,11-12,15,17,21H,2-7,9-10,13-14,16H2,1H3,(H,19,20)","YONQBPOWOZLKHS-UHFFFAOYSA-N","InChI=1S/C18H32O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h8,11-12,15,17,21H,2-7,9-10,13-14,16H2,1H3,(H,19,20)/b11-8-,15-12+/t17-/m0/s1","YONQBPOWOZLKHS-NDTUJAEZSA-N",0,1,0,56935875,"http://pubchem.ncbi.nlm.nih.gov/compound/56935875","chebi///lipidmaps///metacyc","10S-HpODE///10S-hydroperoxy-8E,12Z-octadecadienoic acid///(8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoate///CHEBI:75833///LMFA02000286///C20703///(8E,10S,12Z)-10-Hydroperoxy-8,12-octadecadienoic acid///(8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoic acid",null,149161,"CHEBI:75346///CHEBI:75833","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75346///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75833","An unsaturated fatty acid anion that is the conjugate base of (8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoic acid, obtained by deprotonation of the carboxy group.///(8E,12Z)-10-hydroperoxy-8,12-octadecadienoic acid with S-configuration at C-10.","C18H32O4",{"$nulls":3},"InChI=1S/C18H32O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h8,11-12,15,17,21H,2-7,9-10,13-14,16H2,1H3,(H,19,20)/b11-8-,15-12+/t17-/m0/s1","YONQBPOWOZLKHS-NDTUJAEZSA-N",{"$nulls":3},"LMFA02000286","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA02000286","CPD-15842",312.230059504,"10S-HpODE","InChI=1S/C18H32O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h8,11-12,15,17,21H,2-7,9-10,13-14,16H2,1H3,(H,19,20)","YONQBPOWOZLKHS-UHFFFAOYSA-N","InChI=1S/C18H32O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h8,11-12,15,17,21H,2-7,9-10,13-14,16H2,1H3,(H,19,20)/b11-8-,15-12+/t17-/m0/s1","YONQBPOWOZLKHS-NDTUJAEZSA-N",0,1,0,56935875,"http://pubchem.ncbi.nlm.nih.gov/compound/56935875","chebi///lipidmaps///metacyc","10S-HpODE///10S-hydroperoxy-8E,12Z-octadecadienoic acid///(8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoate///CHEBI:75833///LMFA02000286///C20703///(8E,10S,12Z)-10-Hydroperoxy-8,12-octadecadienoic acid///(8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoic acid",null,5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,9.62]
[335,6.0785088,2059904.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(57.034412384033203, 3262.202880859375), (57.178047180175781, 1789.1138916015625), (67.055107116699219, 12362.9931640625), (69.070869445800781, 2927.52099609375), (70.563224792480469, 2339.576171875), (79.054931640625, 2506.535888671875), (81.070594787597656, 17722.20703125), (93.0706787109375, 4915.14599609375), (93.27862548828125, 2068.19091796875), (95.086334228515625, 15278.130859375), (104.03005981445312, 2294.161865234375), (107.08640289306641, 3825.82763671875), (109.10151672363281, 4117.33203125), (109.21695709228516, 2018.0369873046875), (121.10161590576172, 4057.333984375), (123.11705780029297, 3442.727783203125), (135.11679077148438, 3546.257568359375), (138.64527893066406, 2127.302734375), (147.1173095703125, 2828.362548828125), (149.13328552246094, 2819.82958984375), (156.43234252929688, 2421.70068359375), (230.26234436035156, 2315.807861328125), (243.21186828613281, 10315.0341796875), (261.22357177734375, 3517.10595703125), (276.3436279296875, 2231.039306640625), (313.620361328125, 2142.931396484375), (317.248291015625, 2952.52099609375), (334.20785522460938, 20311.619140625), (335.13388061523438, 22568.34375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PRFXRIUZNKLRHM-RYPCXPIFSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0454494186705,"PRFXRIUZNKLRHM-RYPCXPIFSA-N",96011,{"$nulls":3},"C20H30O4","HMDB04236","http://www.hmdb.ca/metabolites/HMDB04236",null,"InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m1/s1","PRFXRIUZNKLRHM-RYPCXPIFSA-N",{"$nulls":6},334.21440944,"E2P","InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)","PRFXRIUZNKLRHM-UHFFFAOYSA-N","InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m1/s1","PRFXRIUZNKLRHM-RYPCXPIFSA-N",0,1,0,5288144,"http://pubchem.ncbi.nlm.nih.gov/compound/5288144","hmdb","E2P///AC1NRAXE///HMDB04236///(5Z)-7-{2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopent-1-en-1-yl}hept-5-enoic acid///ZINC5273623///(Z)-7-[2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid",null,96011,{"$nulls":3},"C20H30O4","HMDB04236","http://www.hmdb.ca/metabolites/HMDB04236",null,"InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m1/s1","PRFXRIUZNKLRHM-RYPCXPIFSA-N",{"$nulls":6},334.21440944,"E2P","InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)","PRFXRIUZNKLRHM-UHFFFAOYSA-N","InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m1/s1","PRFXRIUZNKLRHM-RYPCXPIFSA-N",0,1,0,5288144,"http://pubchem.ncbi.nlm.nih.gov/compound/5288144","hmdb","E2P///AC1NRAXE///HMDB04236///(5Z)-7-{2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopent-1-en-1-yl}hept-5-enoic acid///ZINC5273623///(Z)-7-[2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid",null,5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,9.62]
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0.00054857990946]",0.0332392847709,"MYHXHCUNDDAEOZ-FOSBLDSVSA-N",78398,"CHEBI:27820","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27820",null,"C20H30O4",{"$nulls":3},"InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1","MYHXHCUNDDAEOZ-FOSBLDSVSA-N",null,"C05953","http://www.genome.jp/dbget-bin/www_bget?C05953","LMFA03010035","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA03010035",null,334.21440944,"prostaglandin 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J2","InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)","TUXFWOHFPFBNEJ-UHFFFAOYSA-N","InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/b7-4-,18-14+/t16-,17-/m0/s1","TUXFWOHFPFBNEJ-GJGHEGAFSA-N",0,1,0,5280885,"http://pubchem.ncbi.nlm.nih.gov/compound/5280885","chebi///lipidmaps///hmdb","delta-12-Prostaglandin J2///delta-12-PGJ2///delta(12)-PGJ2///Dddd-PGD2///delta12-PROSTAGLANDIN J2///9-Deoxy-delta(9,12)-13,14-dihydro PGD2///9-Deoxy-delta(9), delta(12)-13,14-dihydroprostaglandin D2///CHEBI:28130///9-Deoxy-9,10-didehydro-12,13-didehydro-13,14-dihydroprostaglandin D2///87893-54-7///11-oxo-15S-hydroxy-5Z,9Z,13E-prostatrienoic acid///Prosta-5,9,12-trien-1-oic acid, 15-hydroxy-11-oxo-, (5Z,12E,15S)-///Delta12-PGJ2///D12-prostaglandin J2///AC1NQXQ4///Delta-12 PGJ-2///delta(12)-Pgj(2)///C05958///BSPBio_001284///delta(12)-Prostaglandin J2///9-Deoxy-delta-9,12-pgd2///BML2-B02///CHEMBL519797///GTPL1876///SCHEMBL3368873///DELTA12-PROSTAGLANDINJ2///HMDB04238///HMS1361A06///HMS1791A06///HMS1989A06///HMS3402A06///ZINC4096983///1703AH///LMFA03010020///9-Deoxy-delta-9,12-prostaglandin D2///IDI1_033754///NCGC00161301-01///NCGC00161301-02///NCGC00161301-03///LP000896///LS-178022///BRD-K83820346-001-02-5///(5Z,12E,15S)-15-hydroxy-11-oxoprosta-5,9,12-trien-1-oic acid///Prosta-5,9,12,13-tetraen-1-oic acid, 15-hydroxy-11-oxo-, (5Z,15S)-///(Z)-7-[(1S,5E)-5-[(3S)-3-hydroxyoctylidene]-4-oxo-1-cyclopent-2-enyl]hept-5-enoic acid///(Z)-7-[(1S,5E)-5-[(3S)-3-hydroxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid///(5Z)-7-[(1S,5E)-5-[(3S)-3-hydroxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid///102839-03-2",null,5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,9.62]
[335,5.9381298,8083576.5,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(66.592262268066406, 2665.427490234375), (67.117378234863281, 2822.2373046875), (68.864311218261719, 3066.754150390625), (69.07049560546875, 4644.52880859375), (75.691162109375, 3175.03173828125), (81.070503234863281, 8258.75), (82.418663024902344, 4910.767578125), (82.424652099609375, 3119.781982421875), (83.679557800292969, 12574.1728515625), (84.201042175292969, 2826.927001953125), (94.622871398925781, 3099.59375), (95.085922241210938, 12524.6318359375), (105.07032775878906, 6882.1845703125), (109.10157012939453, 6478.1806640625), (121.10237121582031, 4066.926025390625), (123.11711883544922, 4160.6171875), (123.87985229492188, 3989.867431640625), (133.1011962890625, 4580.904296875), (137.13307189941406, 3788.771240234375), (147.11653137207031, 3699.501708984375), (154.06503295898438, 4682.32666015625), (177.05476379394531, 14532.8076171875), (188.22955322265625, 3698.919677734375), (201.12649536132812, 3538.247802734375), (231.21011352539062, 5821.73583984375), (243.2103271484375, 3814.7568359375), (253.19325256347656, 4423.77099609375), (271.20596313476562, 14718.4697265625), (289.216064453125, 74876.3515625), (290.21978759765625, 5551.18212890625), (299.19961547851562, 6021.0439453125), (315.20925903320312, 7307.03857421875), (317.21188354492188, 14907.431640625), (323.30548095703125, 4445.615234375), (324.29110717773438, 4614.13037109375), (334.2113037109375, 18697.52734375), (334.33819580078125, 6210.326171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QYCOHMYDSOZCQD-GWEOMKHGSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.465443192181,"QYCOHMYDSOZCQD-GWEOMKHGSA-N",191309,null,null,"No description","C20H30O4",{"$nulls":3},"InChI=1S/C20H30O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h12,15-16H,2,5-11H2,1,3-4H3,(H,21,22)(H,23,24)/b13-12+/t15-,16+,19+,20-/m0/s1","QYCOHMYDSOZCQD-GWEOMKHGSA-N",{"$nulls":6},334.21440944,"Untitled","InChI=1S/C20H30O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h12,15-16H,2,5-11H2,1,3-4H3,(H,21,22)(H,23,24)","QYCOHMYDSOZCQD-UHFFFAOYSA-N","InChI=1S/C20H30O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h12,15-16H,2,5-11H2,1,3-4H3,(H,21,22)(H,23,24)/b13-12+/t15-,16+,19+,20-/m0/s1","QYCOHMYDSOZCQD-GWEOMKHGSA-N",0,0,0,{"$nulls":5},191309,null,null,"No description","C20H30O4",{"$nulls":3},"InChI=1S/C20H30O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h12,15-16H,2,5-11H2,1,3-4H3,(H,21,22)(H,23,24)/b13-12+/t15-,16+,19+,20-/m0/s1","QYCOHMYDSOZCQD-GWEOMKHGSA-N",{"$nulls":6},334.21440944,"Untitled","InChI=1S/C20H30O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h12,15-16H,2,5-11H2,1,3-4H3,(H,21,22)(H,23,24)","QYCOHMYDSOZCQD-UHFFFAOYSA-N","InChI=1S/C20H30O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h12,15-16H,2,5-11H2,1,3-4H3,(H,21,22)(H,23,24)/b13-12+/t15-,16+,19+,20-/m0/s1","QYCOHMYDSOZCQD-GWEOMKHGSA-N",0,0,0,{"$nulls":5},5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,9.62]
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It has been isolated from the leaves of Croton gratissimus.","C20H30O4",{"$nulls":3},"InChI=1S/C20H30O4/c1-14(2)20(23)9-7-16-13-17(24-18(16)21)12-15(3)6-5-8-19(4,22)10-11-20/h6,10-11,13-14,17,22-23H,5,7-9,12H2,1-4H3/b11-10+,15-6+/t17-,19+,20-/m1/s1","BPBFBKOCADVWMK-QKWRVHMZSA-N",{"$nulls":6},334.21440944,"CHEBI:68866","InChI=1S/C20H30O4/c1-14(2)20(23)9-7-16-13-17(24-18(16)21)12-15(3)6-5-8-19(4,22)10-11-20/h6,10-11,13-14,17,22-23H,5,7-9,12H2,1-4H3","BPBFBKOCADVWMK-UHFFFAOYSA-N","InChI=1S/C20H30O4/c1-14(2)20(23)9-7-16-13-17(24-18(16)21)12-15(3)6-5-8-19(4,22)10-11-20/h6,10-11,13-14,17,22-23H,5,7-9,12H2,1-4H3/b11-10+,15-6+/t17-,19+,20-/m1/s1","BPBFBKOCADVWMK-QKWRVHMZSA-N",0,1,0,56834383,"http://pubchem.ncbi.nlm.nih.gov/compound/56834383","chebi","CHEBI:68866///(4S*,5E,7S*,10E,13R*)-4,7-dihydroxy-7,11-dimethyl-4-(propan-2-yl)-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one///(4S,5E,7S,10E,13R)-4-Isopropyl-4,7-dihydroxy-7,11-dimethyl-14-oxabicyclo[11.2.1]hexadecane-1(16),5,10-triene-15-one",null,10901,"CHEBI:68866","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68866","A cembrane diterpenoid that is cembra-2E,7E,11Z-trien-20,10-olide substituted by hydroxy groups at positions 1 and 4. It has been isolated from the leaves of Croton gratissimus.","C20H30O4",{"$nulls":3},"InChI=1S/C20H30O4/c1-14(2)20(23)9-7-16-13-17(24-18(16)21)12-15(3)6-5-8-19(4,22)10-11-20/h6,10-11,13-14,17,22-23H,5,7-9,12H2,1-4H3/b11-10+,15-6+/t17-,19+,20-/m1/s1","BPBFBKOCADVWMK-QKWRVHMZSA-N",{"$nulls":6},334.21440944,"CHEBI:68866","InChI=1S/C20H30O4/c1-14(2)20(23)9-7-16-13-17(24-18(16)21)12-15(3)6-5-8-19(4,22)10-11-20/h6,10-11,13-14,17,22-23H,5,7-9,12H2,1-4H3","BPBFBKOCADVWMK-UHFFFAOYSA-N","InChI=1S/C20H30O4/c1-14(2)20(23)9-7-16-13-17(24-18(16)21)12-15(3)6-5-8-19(4,22)10-11-20/h6,10-11,13-14,17,22-23H,5,7-9,12H2,1-4H3/b11-10+,15-6+/t17-,19+,20-/m1/s1","BPBFBKOCADVWMK-QKWRVHMZSA-N",0,1,0,56834383,"http://pubchem.ncbi.nlm.nih.gov/compound/56834383","chebi","CHEBI:68866///(4S*,5E,7S*,10E,13R*)-4,7-dihydroxy-7,11-dimethyl-4-(propan-2-yl)-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one///(4S,5E,7S,10E,13R)-4-Isopropyl-4,7-dihydroxy-7,11-dimethyl-14-oxabicyclo[11.2.1]hexadecane-1(16),5,10-triene-15-one",null,5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,9.62]
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(163.11192321777344, 2707.76513671875), (163.14825439453125, 5400.68994140625), (167.0704345703125, 2932.927734375), (169.07533264160156, 3698.821044921875), (169.10295104980469, 2803.937255859375), (171.09185791015625, 3165.367919921875), (171.1168212890625, 13495.390625), (173.13238525390625, 10349.1416015625), (175.11235046386719, 4050.667236328125), (175.14788818359375, 19645.146484375), (177.05490112304688, 34023.0546875), (185.13287353515625, 16935.404296875), (191.13951110839844, 2796.197509765625), (199.14820861816406, 11423.5478515625), (201.16368103027344, 3525.15771484375), (203.14292907714844, 4051.868408203125), (211.08682250976562, 12759.8662109375), (213.12750244140625, 31273.09765625), (214.13107299804688, 14005.3916015625), (215.14364624023438, 3708.52783203125), (241.19557189941406, 38313.3203125), (242.19898986816406, 3875.295166015625), (259.20602416992188, 254995.421875), (260.20928955078125, 27161.626953125), (289.10430908203125, 2538.05078125), (289.21310424804688, 3295.169189453125), (299.200439453125, 5814.63525390625), (317.20965576171875, 11464.9794921875), (334.15994262695312, 3433.134765625), (334.2039794921875, 5794.12353515625), (334.286865234375, 12668.5615234375), (335.0924072265625, 20800.91015625), (335.13504028320312, 18543.1796875), (335.185302734375, 41926.78515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CMBOTAQMTNMTBD-KLASNZEFSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.10590423768,"CMBOTAQMTNMTBD-KLASNZEFSA-N",16545,"CHEBI:27555","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27555",null,"C20H30O4","HMDB60095","http://www.hmdb.ca/metabolites/HMDB60095",null,"InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-14,17-18,21H,2-3,5-6,8-11,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-,18+/m0/s1","CMBOTAQMTNMTBD-KLASNZEFSA-N",null,"C05955","http://www.genome.jp/dbget-bin/www_bget?C05955","LMFA03010133","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA03010133",null,334.21440944,"Prostaglandin C2","InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-14,17-18,21H,2-3,5-6,8-11,15H2,1H3,(H,23,24)","CMBOTAQMTNMTBD-UHFFFAOYSA-N","InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-14,17-18,21H,2-3,5-6,8-11,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-,18+/m0/s1","CMBOTAQMTNMTBD-KLASNZEFSA-N",0,1,0,5280882,"http://pubchem.ncbi.nlm.nih.gov/compound/5280882","chebi///lipidmaps///hmdb","Prostaglandin C2///PGC2///9-oxo-15S-hydroxy-5Z,11Z,13E-prostatrienoic acid///AC1NQXPV///SCHEMBL4401019///CHEBI:27555///LMFA03010133///C05955///(Z)-7-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid///49825-91-4",null,16545,"CHEBI:27555","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27555",null,"C20H30O4","HMDB60095","http://www.hmdb.ca/metabolites/HMDB60095",null,"InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-14,17-18,21H,2-3,5-6,8-11,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-,18+/m0/s1","CMBOTAQMTNMTBD-KLASNZEFSA-N",null,"C05955","http://www.genome.jp/dbget-bin/www_bget?C05955","LMFA03010133","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA03010133",null,334.21440944,"Prostaglandin C2","InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-14,17-18,21H,2-3,5-6,8-11,15H2,1H3,(H,23,24)","CMBOTAQMTNMTBD-UHFFFAOYSA-N","InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-14,17-18,21H,2-3,5-6,8-11,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-,18+/m0/s1","CMBOTAQMTNMTBD-KLASNZEFSA-N",0,1,0,5280882,"http://pubchem.ncbi.nlm.nih.gov/compound/5280882","chebi///lipidmaps///hmdb","Prostaglandin C2///PGC2///9-oxo-15S-hydroxy-5Z,11Z,13E-prostatrienoic acid///AC1NQXPV///SCHEMBL4401019///CHEBI:27555///LMFA03010133///C05955///(Z)-7-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid///49825-91-4",null,5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,9.62]
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acid","InChI=1S/C20H30O4/c1-11-12(9-17(23)24)5-6-13-18(11)14(21)10-15-19(2,3)16(22)7-8-20(13,15)4/h9,11,13,15-16,18,22H,5-8,10H2,1-4H3,(H,23,24)","YIEVFZIFSUHCIY-UHFFFAOYSA-N","InChI=1S/C20H30O4/c1-11-12(9-17(23)24)5-6-13-18(11)14(21)10-15-19(2,3)16(22)7-8-20(13,15)4/h9,11,13,15-16,18,22H,5-8,10H2,1-4H3,(H,23,24)/b12-9-/t11-,13?,15-,16-,18-,20+/m0/s1","YIEVFZIFSUHCIY-BIHFIZMXSA-N",0,1,0,42608212,"http://pubchem.ncbi.nlm.nih.gov/compound/42608212","lipidmaps","(-)-Cassaic acid///LMPR0104090001",null,5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,9.62]
[335,5.9696487,1303856.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(58.066242218017578, 2262.7421875), (61.426338195800781, 1972.3536376953125), (66.305992126464844, 1916.3883056640625), (91.054641723632812, 2689.01708984375), (92.058395385742188, 2631.946044921875), (95.6737060546875, 1977.31201171875), (96.264205932617188, 2108.722900390625), (133.07936096191406, 2242.845703125), (149.90312194824219, 2382.360107421875), (334.33935546875, 20439.54296875), (335.13101196289062, 40809.0078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MXCZWKLLVGCJTB-MFOCMZDKSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.75422202036e-06,"d":"3.75E-06"},"MXCZWKLLVGCJTB-MFOCMZDKSA-N",78034,"CHEBI:29502","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:29502",null,"C20H30O4",{"$nulls":3},"InChI=1S/C20H30O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(21)16(20)22/h12-16,21-22H,1,4-10H2,2-3H3,(H,23,24)/t12-,13+,14+,15+,16+,18+,19-,20+/m1/s1","MXCZWKLLVGCJTB-MFOCMZDKSA-N",null,"C11876","http://www.genome.jp/dbget-bin/www_bget?C11876",null,null,"CPD-5001",334.21440944,"6beta,7beta-Dihydroxykaurenoic acid","InChI=1S/C20H30O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(21)16(20)22/h12-16,21-22H,1,4-10H2,2-3H3,(H,23,24)","MXCZWKLLVGCJTB-UHFFFAOYSA-N","InChI=1S/C20H30O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(21)16(20)22/h12-16,21-22H,1,4-10H2,2-3H3,(H,23,24)/t12-,13+,14+,15+,16+,18+,19-,20+/m1/s1","MXCZWKLLVGCJTB-MFOCMZDKSA-N",0,1,0,443468,"http://pubchem.ncbi.nlm.nih.gov/compound/443468","chebi///metacyc","6beta,7beta-Dihydroxykaurenoic acid///ent-6alpha,7alpha-Dihydroxykaur-16-en-19-oic acid///26109-32-0///AC1L9EPZ///C11876///CHEBI:29502///PL052327///(1R,2R,3S,4S,5R,9S,10S,13R)-2,3-DIHYDROXY-5,9-DIMETHYL-14-METHYLIDENETETRACYCLO[11.2.1.0(1),(1)?.0?,?]HEXADECANE-5-CARBOXYLIC ACID",null,78034,"CHEBI:29502","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:29502",null,"C20H30O4",{"$nulls":3},"InChI=1S/C20H30O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(21)16(20)22/h12-16,21-22H,1,4-10H2,2-3H3,(H,23,24)/t12-,13+,14+,15+,16+,18+,19-,20+/m1/s1","MXCZWKLLVGCJTB-MFOCMZDKSA-N",null,"C11876","http://www.genome.jp/dbget-bin/www_bget?C11876",null,null,"CPD-5001",334.21440944,"6beta,7beta-Dihydroxykaurenoic acid","InChI=1S/C20H30O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(21)16(20)22/h12-16,21-22H,1,4-10H2,2-3H3,(H,23,24)","MXCZWKLLVGCJTB-UHFFFAOYSA-N","InChI=1S/C20H30O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(21)16(20)22/h12-16,21-22H,1,4-10H2,2-3H3,(H,23,24)/t12-,13+,14+,15+,16+,18+,19-,20+/m1/s1","MXCZWKLLVGCJTB-MFOCMZDKSA-N",0,1,0,443468,"http://pubchem.ncbi.nlm.nih.gov/compound/443468","chebi///metacyc","6beta,7beta-Dihydroxykaurenoic acid///ent-6alpha,7alpha-Dihydroxykaur-16-en-19-oic acid///26109-32-0///AC1L9EPZ///C11876///CHEBI:29502///PL052327///(1R,2R,3S,4S,5R,9S,10S,13R)-2,3-DIHYDROXY-5,9-DIMETHYL-14-METHYLIDENETETRACYCLO[11.2.1.0(1),(1)?.0?,?]HEXADECANE-5-CARBOXYLIC ACID",null,5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,9.62]
[335,5.9696487,1303856.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(58.066242218017578, 2262.7421875), (61.426338195800781, 1972.3536376953125), (66.305992126464844, 1916.3883056640625), (91.054641723632812, 2689.01708984375), (92.058395385742188, 2631.946044921875), (95.6737060546875, 1977.31201171875), (96.264205932617188, 2108.722900390625), (133.07936096191406, 2242.845703125), (149.90312194824219, 2382.360107421875), (334.33935546875, 20439.54296875), (335.13101196289062, 40809.0078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YNHSGCYEQVDEOY-UZDWIPAXSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000698011605665,"YNHSGCYEQVDEOY-UZDWIPAXSA-N",148840,"CHEBI:64095","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64095","An oxylipin that is the (5S,6S)-epoxy-(15S)-hydroxy derivative of 7E,9E,11Z,13E-icosa-7,9,11,13-tetraenoic acid.","C20H30O4",{"$nulls":3},"InChI=1S/C20H30O4/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18-19(24-18)15-11-16-20(22)23/h4-7,9-10,13-14,17-19,21H,2-3,8,11-12,15-16H2,1H3,(H,22,23)/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19-/m0/s1","YNHSGCYEQVDEOY-UZDWIPAXSA-N",null,"C14815","http://www.genome.jp/dbget-bin/www_bget?C14815","LMFA03060075","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA03060075",null,334.21440944,"5,6-Epoxytetraene","InChI=1S/C20H30O4/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18-19(24-18)15-11-16-20(22)23/h4-7,9-10,13-14,17-19,21H,2-3,8,11-12,15-16H2,1H3,(H,22,23)","YNHSGCYEQVDEOY-UHFFFAOYSA-N","InChI=1S/C20H30O4/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18-19(24-18)15-11-16-20(22)23/h4-7,9-10,13-14,17-19,21H,2-3,8,11-12,15-16H2,1H3,(H,22,23)/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19-/m0/s1","YNHSGCYEQVDEOY-UZDWIPAXSA-N",0,1,0,11954060,"http://pubchem.ncbi.nlm.nih.gov/compound/11954060","chebi///lipidmaps","5,6-Epoxytetraene///5,6-Ep-15S-HETE///5S,6S-epoxy-15S-hydroxy-7E,9E,11Z,13E-eicosatetraenoic acid///(7E,9E,11Z,13E)-(5S,6S,15S)-5,6-Epoxy-15-hydroxyeicosa-7,9,11,13-tetraenoic acid///(7E,9E,11Z,13E)-(5S,6S,15S)-5,6-Epoxy-15-hydroxyicosa-7,9,11,13-tetraenoic acid///C14815///CHEBI:64095///LMFA03060075///(5S,6S,7E,9E,11Z,13E,15S)-5,6-Epoxy-15-hydroxyicosa-7,9,11,13-tetraenoic acid///4-{(2S,3S)-3-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-tetraen-1-yl]oxiran-2-yl}butanoic acid",null,148840,"CHEBI:64095","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64095","An oxylipin that is the (5S,6S)-epoxy-(15S)-hydroxy derivative of 7E,9E,11Z,13E-icosa-7,9,11,13-tetraenoic acid.","C20H30O4",{"$nulls":3},"InChI=1S/C20H30O4/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18-19(24-18)15-11-16-20(22)23/h4-7,9-10,13-14,17-19,21H,2-3,8,11-12,15-16H2,1H3,(H,22,23)/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19-/m0/s1","YNHSGCYEQVDEOY-UZDWIPAXSA-N",null,"C14815","http://www.genome.jp/dbget-bin/www_bget?C14815","LMFA03060075","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA03060075",null,334.21440944,"5,6-Epoxytetraene","InChI=1S/C20H30O4/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18-19(24-18)15-11-16-20(22)23/h4-7,9-10,13-14,17-19,21H,2-3,8,11-12,15-16H2,1H3,(H,22,23)","YNHSGCYEQVDEOY-UHFFFAOYSA-N","InChI=1S/C20H30O4/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18-19(24-18)15-11-16-20(22)23/h4-7,9-10,13-14,17-19,21H,2-3,8,11-12,15-16H2,1H3,(H,22,23)/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19-/m0/s1","YNHSGCYEQVDEOY-UZDWIPAXSA-N",0,1,0,11954060,"http://pubchem.ncbi.nlm.nih.gov/compound/11954060","chebi///lipidmaps","5,6-Epoxytetraene///5,6-Ep-15S-HETE///5S,6S-epoxy-15S-hydroxy-7E,9E,11Z,13E-eicosatetraenoic acid///(7E,9E,11Z,13E)-(5S,6S,15S)-5,6-Epoxy-15-hydroxyeicosa-7,9,11,13-tetraenoic acid///(7E,9E,11Z,13E)-(5S,6S,15S)-5,6-Epoxy-15-hydroxyicosa-7,9,11,13-tetraenoic acid///C14815///CHEBI:64095///LMFA03060075///(5S,6S,7E,9E,11Z,13E,15S)-5,6-Epoxy-15-hydroxyicosa-7,9,11,13-tetraenoic acid///4-{(2S,3S)-3-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-tetraen-1-yl]oxiran-2-yl}butanoic acid",null,5913,"ND","GenotypeAN2",-16068.8807025,3974.64336411,-4.04284843455,0.00491510258359,"335.2263@9.62",0.0446899287118,9.62]
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geometry.","C19H24O6",{"$nulls":3},"InChI=1S/C19H24O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,12-13,22H,4-5,7-10H2,1-2H3,(H,24,25)/b11-3+,16-6-/t12-,13-,19-/m0/s1","HRJXKKSJPNWKCP-UNXDAHLPSA-N",{"$nulls":3},"LMST02020118","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST02020118",null,348.157288488,"(1E,2Z)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid","InChI=1S/C19H24O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,12-13,22H,4-5,7-10H2,1-2H3,(H,24,25)","HRJXKKSJPNWKCP-UHFFFAOYSA-N","InChI=1S/C19H24O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,12-13,22H,4-5,7-10H2,1-2H3,(H,24,25)/b11-3+,16-6-/t12-,13-,19-/m0/s1","HRJXKKSJPNWKCP-UNXDAHLPSA-N",0,1,0,25244777,"http://pubchem.ncbi.nlm.nih.gov/compound/25244777","chebi///lipidmaps","(1E,2Z)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid///3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10)E,2Z-dien-4-oic acid///DSHA///(1E,2Z)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate///3-Hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate///CHEBI:63742///LMST02020118///C04844///3-Hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-diene-4-oic acid///(2Z,4E)-2-hydroxy-5-methyl-8-[(3aS,4S,7aS)-7a-methyl-1,5-dioxooctahydro-1H-inden-4-yl]-6-oxoocta-2,4-dienoic acid",null,44015,"CHEBI:63742///CHEBI:63690","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63742///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63690","A 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate that has 1E,2Z geometry.///A 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid that has 1E,2Z geometry.","C19H24O6",{"$nulls":3},"InChI=1S/C19H24O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,12-13,22H,4-5,7-10H2,1-2H3,(H,24,25)/b11-3+,16-6-/t12-,13-,19-/m0/s1","HRJXKKSJPNWKCP-UNXDAHLPSA-N",{"$nulls":3},"LMST02020118","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST02020118",null,348.157288488,"(1E,2Z)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid","InChI=1S/C19H24O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,12-13,22H,4-5,7-10H2,1-2H3,(H,24,25)","HRJXKKSJPNWKCP-UHFFFAOYSA-N","InChI=1S/C19H24O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,12-13,22H,4-5,7-10H2,1-2H3,(H,24,25)/b11-3+,16-6-/t12-,13-,19-/m0/s1","HRJXKKSJPNWKCP-UNXDAHLPSA-N",0,1,0,25244777,"http://pubchem.ncbi.nlm.nih.gov/compound/25244777","chebi///lipidmaps","(1E,2Z)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic 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beta,beta-dimethylacrylate///O-Senecioylalkannin///5162-01-6///SureCN4284806///SCHEMBL4284806///CCG-35291///ZINC16954712///ZINC102967578///AJ-69797///AK128297///OR191671///FT-0698295///C10293///[(1S)-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] 3-methylbut-2-enoate///[(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate///Crotonic acid, 3-methyl-, 2-ester with 5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-1,4-naphthoquinone",null,7298,"CHEBI:2579","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2579",null,"C21H22O6",{"$nulls":3},"InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3/t17-/m0/s1","BATBOVZTQBLKIL-KRWDZBQOSA-N",null,"C10293","http://www.genome.jp/dbget-bin/www_bget?C10293",{"$nulls":3},370.141638424,"b,b-Dimethylacrylalkannin","InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3","BATBOVZTQBLKIL-UHFFFAOYSA-N","InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3/t17-/m0/s1","BATBOVZTQBLKIL-KRWDZBQOSA-N",0,1,0,442720,"http://pubchem.ncbi.nlm.nih.gov/compound/442720","chebi","b,b-Dimethylacrylalkannin///34539-65-6///AC1L9DAH///NCIMech_000202///CHEBI:2579///CHEMBL513640///Alkannin beta,beta-dimethylacrylate///O-Senecioylalkannin///5162-01-6///SureCN4284806///SCHEMBL4284806///CCG-35291///ZINC16954712///ZINC102967578///AJ-69797///AK128297///OR191671///FT-0698295///C10293///[(1S)-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] 3-methylbut-2-enoate///[(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate///Crotonic acid, 3-methyl-, 2-ester with 5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-1,4-naphthoquinone",null,2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,7.86]
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540215///(2R)-1-[4-(4-Fluoro-2-methyl-1H-indol-5-yloxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yloxy]propanol///UNII-DDU33B674I///CHEMBL377300///BMS540215///(2R)-1-[4-[(4-FLUORO-2-METHYL-1H-INDOL-5-YL)OXY]-5-METHYL-PYRROLO[2,1-F][1,2,4]TRIAZIN-6-YL]OXYPROPAN-2-OL///BMS-540215, Brivanib///BMS-540215, 649735-46-6///(2R)-1-({4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl}oxy)propan-2-ol///(R)-1-(4-(4-fluoro-2-methyl-1H-indol-5-yloxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yloxy)propan-2-ol///(R)-1-(4-(4-Fluoro-2-methyl-1H-indol-5-yloxy)-5-methylpyrrolo(2,1-f)(1,2,4)triazin-6-yloxy)propan-2-ol///2-Propanol, 1-((4-((4-fluoro-2-methyl-1H-indol-5-yl)oxy)-5-methylpyrrolo(2,1-f)(1,2,4)triazin-6-yl)oxy)-, (2R)-///2-PROPANOL, 1-[[4-[(4-FLUORO-2-METHYL-1H-INDOL-5-YL)OXY]-5-METHYLPYRROLO[2,1-F][1,2,4]TRIAZIN-6-YL]OXY]-, (2R)-///Brivanib (USAN)///S1084_Selleck///cc-87///Brivanib,BMS-540215///Brivanib (BMS540215)///Brivanib, BMS 540215///MLS006011288///Brivanib - 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Chemicals///AC-5252///BCP9000449///CS-0148///PB21321///RP08039///NCGC00263160-01///AJ-64312///AK-41798///AN-11142///BR-41798///HY-10337///KB-01003",null,132900,"CHEBI:94562","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:94562",null,"C19H19FN4O3",{"$nulls":3},"InChI=1S/C19H19FN4O3/c1-10-6-13-14(23-10)4-5-15(17(13)20)27-19-18-12(3)16(26-8-11(2)25)7-24(18)22-9-21-19/h4-7,9,11,23,25H,8H2,1-3H3/t11-/m1/s1","WCWUXEGQKLTGDX-LLVKDONJSA-N",{"$nulls":6},370.144118688,"Brivanib","InChI=1S/C19H19FN4O3/c1-10-6-13-14(23-10)4-5-15(17(13)20)27-19-18-12(3)16(26-8-11(2)25)7-24(18)22-9-21-19/h4-7,9,11,23,25H,8H2,1-3H3","WCWUXEGQKLTGDX-UHFFFAOYSA-N","InChI=1S/C19H19FN4O3/c1-10-6-13-14(23-10)4-5-15(17(13)20)27-19-18-12(3)16(26-8-11(2)25)7-24(18)22-9-21-19/h4-7,9,11,23,25H,8H2,1-3H3/t11-/m1/s1","WCWUXEGQKLTGDX-LLVKDONJSA-N",0,1,0,11234052,"http://pubchem.ncbi.nlm.nih.gov/compound/11234052","chebi","Brivanib///649735-46-6///BMS-540215///BMS 540215///(2R)-1-[4-(4-Fluoro-2-methyl-1H-indol-5-yloxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yloxy]propanol///UNII-DDU33B674I///CHEMBL377300///BMS540215///(2R)-1-[4-[(4-FLUORO-2-METHYL-1H-INDOL-5-YL)OXY]-5-METHYL-PYRROLO[2,1-F][1,2,4]TRIAZIN-6-YL]OXYPROPAN-2-OL///BMS-540215, Brivanib///BMS-540215, 649735-46-6///(2R)-1-({4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl}oxy)propan-2-ol///(R)-1-(4-(4-fluoro-2-methyl-1H-indol-5-yloxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yloxy)propan-2-ol///(R)-1-(4-(4-Fluoro-2-methyl-1H-indol-5-yloxy)-5-methylpyrrolo(2,1-f)(1,2,4)triazin-6-yloxy)propan-2-ol///2-Propanol, 1-((4-((4-fluoro-2-methyl-1H-indol-5-yl)oxy)-5-methylpyrrolo(2,1-f)(1,2,4)triazin-6-yl)oxy)-, (2R)-///2-PROPANOL, 1-[[4-[(4-FLUORO-2-METHYL-1H-INDOL-5-YL)OXY]-5-METHYLPYRROLO[2,1-F][1,2,4]TRIAZIN-6-YL]OXY]-, (2R)-///Brivanib (USAN)///S1084_Selleck///cc-87///Brivanib,BMS-540215///Brivanib (BMS540215)///Brivanib, BMS 540215///MLS006011288///Brivanib - 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Isolated from Fungi, it exhibits inhibitory activity against  NF-kappaB.","C18H20O7",{"$nulls":3},"InChI=1S/C18H20O7/c1-10-4-2-6-13(20)17(23)14(21)7-3-5-11-8-12(19)9-15(22)16(11)18(24)25-10/h2-3,5-6,8-10,14,17,19,21-23H,4,7H2,1H3/b5-3+,6-2-/t10-,14-,17+/m0/s1","PVEKMPNUMRVXDU-DWCLIQAISA-N",{"$nulls":6},348.12090298,"CHEBI:67555","InChI=1S/C18H20O7/c1-10-4-2-6-13(20)17(23)14(21)7-3-5-11-8-12(19)9-15(22)16(11)18(24)25-10/h2-3,5-6,8-10,14,17,19,21-23H,4,7H2,1H3","PVEKMPNUMRVXDU-UHFFFAOYSA-N","InChI=1S/C18H20O7/c1-10-4-2-6-13(20)17(23)14(21)7-3-5-11-8-12(19)9-15(22)16(11)18(24)25-10/h2-3,5-6,8-10,14,17,19,21-23H,4,7H2,1H3/b5-3+,6-2-/t10-,14-,17+/m0/s1","PVEKMPNUMRVXDU-DWCLIQAISA-N",0,1,0,44597554,"http://pubchem.ncbi.nlm.nih.gov/compound/44597554","chebi","CHEBI:67555///SCHEMBL12551975///(3S,5Z,8S,9S,11E)-8,9,14,16-Tetrahydroxy-3-methyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione///(4S,6Z,9S,10S,12E)-4-Methyl-9,10,16,18-tetrahydroxy-3-oxabicyclo[12.4.0]octadecane-1(18),6,12,14,16-pentaene-2,8-dione",null,97078,"CHEBI:67555","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67555","A macrolide that is a 14-memebered macrocycle fused to a 1,3-dihydroxybenzene. Isolated from Fungi, it exhibits inhibitory activity against  NF-kappaB.","C18H20O7",{"$nulls":3},"InChI=1S/C18H20O7/c1-10-4-2-6-13(20)17(23)14(21)7-3-5-11-8-12(19)9-15(22)16(11)18(24)25-10/h2-3,5-6,8-10,14,17,19,21-23H,4,7H2,1H3/b5-3+,6-2-/t10-,14-,17+/m0/s1","PVEKMPNUMRVXDU-DWCLIQAISA-N",{"$nulls":6},348.12090298,"CHEBI:67555","InChI=1S/C18H20O7/c1-10-4-2-6-13(20)17(23)14(21)7-3-5-11-8-12(19)9-15(22)16(11)18(24)25-10/h2-3,5-6,8-10,14,17,19,21-23H,4,7H2,1H3","PVEKMPNUMRVXDU-UHFFFAOYSA-N","InChI=1S/C18H20O7/c1-10-4-2-6-13(20)17(23)14(21)7-3-5-11-8-12(19)9-15(22)16(11)18(24)25-10/h2-3,5-6,8-10,14,17,19,21-23H,4,7H2,1H3/b5-3+,6-2-/t10-,14-,17+/m0/s1","PVEKMPNUMRVXDU-DWCLIQAISA-N",0,1,0,44597554,"http://pubchem.ncbi.nlm.nih.gov/compound/44597554","chebi","CHEBI:67555///SCHEMBL12551975///(3S,5Z,8S,9S,11E)-8,9,14,16-Tetrahydroxy-3-methyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione///(4S,6Z,9S,10S,12E)-4-Methyl-9,10,16,18-tetrahydroxy-3-oxabicyclo[12.4.0]octadecane-1(18),6,12,14,16-pentaene-2,8-dione",null,2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,7.86]
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N-substituents.","C18H16N6O2",{"$nulls":3},"InChI=1S/C18H16N6O2/c25-17(21-10-13-3-1-5-19-8-13)15-7-16(24-12-23-15)18(26)22-11-14-4-2-6-20-9-14/h1-9,12H,10-11H2,(H,21,25)(H,22,26)","NHPBWKYFMTXWAA-UHFFFAOYSA-N",{"$nulls":6},348.133473752,"CHEMBL468900","InChI=1S/C18H16N6O2/c25-17(21-10-13-3-1-5-19-8-13)15-7-16(24-12-23-15)18(26)22-11-14-4-2-6-20-9-14/h1-9,12H,10-11H2,(H,21,25)(H,22,26)","NHPBWKYFMTXWAA-UHFFFAOYSA-N","InChI=1S/C18H16N6O2/c25-17(21-10-13-3-1-5-19-8-13)15-7-16(24-12-23-15)18(26)22-11-14-4-2-6-20-9-14/h1-9,12H,10-11H2,(H,21,25)(H,22,26)","NHPBWKYFMTXWAA-UHFFFAOYSA-N",0,1,0,5289111,"http://pubchem.ncbi.nlm.nih.gov/compound/5289111","chebi","CHEMBL468900///CHEBI:593538///N,N'-bis(pyridin-3-ylmethyl)pyrimidine-4,6-dicarboxamide///4-N,6-N-bis(pyridin-3-ylmethyl)pyrimidine-4,6-dicarboxamide///PB5///1xur///AC1NRCOX///BDBM16592///ZINC12504499///Pyrimidine Dicarboxamide Inhibitor, 1///DB04761///N,N -bis(pyridin-3-ylmethyl)pyrimidine-4,6-dicarboxamide///PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-[(PYRIDIN-3-YLMETHYL)-AMIDE]",null,80720,"CHEBI:593538","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:593538","A pyrimidinecarboxamide having the amido groups at the 4- and 6-positions and pyridin-3-ylmethyl as the amide N-substituents.","C18H16N6O2",{"$nulls":3},"InChI=1S/C18H16N6O2/c25-17(21-10-13-3-1-5-19-8-13)15-7-16(24-12-23-15)18(26)22-11-14-4-2-6-20-9-14/h1-9,12H,10-11H2,(H,21,25)(H,22,26)","NHPBWKYFMTXWAA-UHFFFAOYSA-N",{"$nulls":6},348.133473752,"CHEMBL468900","InChI=1S/C18H16N6O2/c25-17(21-10-13-3-1-5-19-8-13)15-7-16(24-12-23-15)18(26)22-11-14-4-2-6-20-9-14/h1-9,12H,10-11H2,(H,21,25)(H,22,26)","NHPBWKYFMTXWAA-UHFFFAOYSA-N","InChI=1S/C18H16N6O2/c25-17(21-10-13-3-1-5-19-8-13)15-7-16(24-12-23-15)18(26)22-11-14-4-2-6-20-9-14/h1-9,12H,10-11H2,(H,21,25)(H,22,26)","NHPBWKYFMTXWAA-UHFFFAOYSA-N",0,1,0,5289111,"http://pubchem.ncbi.nlm.nih.gov/compound/5289111","chebi","CHEMBL468900///CHEBI:593538///N,N'-bis(pyridin-3-ylmethyl)pyrimidine-4,6-dicarboxamide///4-N,6-N-bis(pyridin-3-ylmethyl)pyrimidine-4,6-dicarboxamide///PB5///1xur///AC1NRCOX///BDBM16592///ZINC12504499///Pyrimidine Dicarboxamide Inhibitor, 1///DB04761///N,N -bis(pyridin-3-ylmethyl)pyrimidine-4,6-dicarboxamide///PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-[(PYRIDIN-3-YLMETHYL)-AMIDE]",null,898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,4.47]
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Isolated from Fungi, it exhibits inhibitory activity against  NF-kappaB.","C18H20O7",{"$nulls":3},"InChI=1S/C18H20O7/c1-10-4-2-6-13(20)17(23)14(21)7-3-5-11-8-12(19)9-15(22)16(11)18(24)25-10/h2-3,5-6,8-10,14,17,19,21-23H,4,7H2,1H3/b5-3+,6-2-/t10-,14-,17+/m0/s1","PVEKMPNUMRVXDU-DWCLIQAISA-N",{"$nulls":6},348.12090298,"CHEBI:67555","InChI=1S/C18H20O7/c1-10-4-2-6-13(20)17(23)14(21)7-3-5-11-8-12(19)9-15(22)16(11)18(24)25-10/h2-3,5-6,8-10,14,17,19,21-23H,4,7H2,1H3","PVEKMPNUMRVXDU-UHFFFAOYSA-N","InChI=1S/C18H20O7/c1-10-4-2-6-13(20)17(23)14(21)7-3-5-11-8-12(19)9-15(22)16(11)18(24)25-10/h2-3,5-6,8-10,14,17,19,21-23H,4,7H2,1H3/b5-3+,6-2-/t10-,14-,17+/m0/s1","PVEKMPNUMRVXDU-DWCLIQAISA-N",0,1,0,44597554,"http://pubchem.ncbi.nlm.nih.gov/compound/44597554","chebi","CHEBI:67555///SCHEMBL12551975///(3S,5Z,8S,9S,11E)-8,9,14,16-Tetrahydroxy-3-methyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione///(4S,6Z,9S,10S,12E)-4-Methyl-9,10,16,18-tetrahydroxy-3-oxabicyclo[12.4.0]octadecane-1(18),6,12,14,16-pentaene-2,8-dione",null,97078,"CHEBI:67555","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67555","A macrolide that is a 14-memebered macrocycle fused to a 1,3-dihydroxybenzene. Isolated from Fungi, it exhibits inhibitory activity against  NF-kappaB.","C18H20O7",{"$nulls":3},"InChI=1S/C18H20O7/c1-10-4-2-6-13(20)17(23)14(21)7-3-5-11-8-12(19)9-15(22)16(11)18(24)25-10/h2-3,5-6,8-10,14,17,19,21-23H,4,7H2,1H3/b5-3+,6-2-/t10-,14-,17+/m0/s1","PVEKMPNUMRVXDU-DWCLIQAISA-N",{"$nulls":6},348.12090298,"CHEBI:67555","InChI=1S/C18H20O7/c1-10-4-2-6-13(20)17(23)14(21)7-3-5-11-8-12(19)9-15(22)16(11)18(24)25-10/h2-3,5-6,8-10,14,17,19,21-23H,4,7H2,1H3","PVEKMPNUMRVXDU-UHFFFAOYSA-N","InChI=1S/C18H20O7/c1-10-4-2-6-13(20)17(23)14(21)7-3-5-11-8-12(19)9-15(22)16(11)18(24)25-10/h2-3,5-6,8-10,14,17,19,21-23H,4,7H2,1H3/b5-3+,6-2-/t10-,14-,17+/m0/s1","PVEKMPNUMRVXDU-DWCLIQAISA-N",0,1,0,44597554,"http://pubchem.ncbi.nlm.nih.gov/compound/44597554","chebi","CHEBI:67555///SCHEMBL12551975///(3S,5Z,8S,9S,11E)-8,9,14,16-Tetrahydroxy-3-methyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione///(4S,6Z,9S,10S,12E)-4-Methyl-9,10,16,18-tetrahydroxy-3-oxabicyclo[12.4.0]octadecane-1(18),6,12,14,16-pentaene-2,8-dione",null,2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,7.86]
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3-methylbut-2-enoate",null,7261,"CHEBI:81071","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81071",null,"C21H22O6",{"$nulls":3},"InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3/t17-/m1/s1","BATBOVZTQBLKIL-QGZVFWFLSA-N",null,"C17415","http://www.genome.jp/dbget-bin/www_bget?C17415",{"$nulls":3},370.141638424,"b,b-Dimethylacrylshikonin","InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3","BATBOVZTQBLKIL-UHFFFAOYSA-N","InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3/t17-/m1/s1","BATBOVZTQBLKIL-QGZVFWFLSA-N",0,1,0,479499,"http://pubchem.ncbi.nlm.nih.gov/compound/479499","enzo///chebi","b,b-Dimethylacrylshikonin///Dmask///24502-79-2///Dimethylacrylshikonin///beta,beta-Dimethylacrylshikonin///CHEBI:81071///Isoarnebin I///Shikonin 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0.00054857990946]",0.000257698051905,"VSDJZJDZDIIVFU-UHFFFAOYSA-N",130341,{"$nulls":3},"C19H24O6","HMDB35049","http://www.hmdb.ca/metabolites/HMDB35049",null,"InChI=1S/C19H24O6/c1-9-13(20)18-8-17(9,24)7-4-10(18)19-6-3-5-16(2,15(23)25-19)12(19)11(18)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)","VSDJZJDZDIIVFU-UHFFFAOYSA-N",{"$nulls":6},348.157288488,"Gibberellin A67","InChI=1S/C19H24O6/c1-9-13(20)18-8-17(9,24)7-4-10(18)19-6-3-5-16(2,15(23)25-19)12(19)11(18)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)","VSDJZJDZDIIVFU-UHFFFAOYSA-N","InChI=1S/C19H24O6/c1-9-13(20)18-8-17(9,24)7-4-10(18)19-6-3-5-16(2,15(23)25-19)12(19)11(18)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)","VSDJZJDZDIIVFU-UHFFFAOYSA-N",0,1,0,null,null,"hmdb","GA67///Gibberellin A67///Hepes///Hepes hemisodium salt///Hepes sodium salt///Sodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate///Sodium 4-(2-hydroxyethyl)piperazin-1-ylethanesulphonate///Tetradecyltrimethylphosphonium",null,130341,{"$nulls":3},"C19H24O6","HMDB35049","http://www.hmdb.ca/metabolites/HMDB35049",null,"InChI=1S/C19H24O6/c1-9-13(20)18-8-17(9,24)7-4-10(18)19-6-3-5-16(2,15(23)25-19)12(19)11(18)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)","VSDJZJDZDIIVFU-UHFFFAOYSA-N",{"$nulls":6},348.157288488,"Gibberellin A67","InChI=1S/C19H24O6/c1-9-13(20)18-8-17(9,24)7-4-10(18)19-6-3-5-16(2,15(23)25-19)12(19)11(18)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)","VSDJZJDZDIIVFU-UHFFFAOYSA-N","InChI=1S/C19H24O6/c1-9-13(20)18-8-17(9,24)7-4-10(18)19-6-3-5-16(2,15(23)25-19)12(19)11(18)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)","VSDJZJDZDIIVFU-UHFFFAOYSA-N",0,1,0,null,null,"hmdb","GA67///Gibberellin A67///Hepes///Hepes hemisodium salt///Hepes sodium salt///Sodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate///Sodium 4-(2-hydroxyethyl)piperazin-1-ylethanesulphonate///Tetradecyltrimethylphosphonium",null,898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,4.47]
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Isolated from Macaranga conifera, it exhibits inhibitory activity against breast cancer resistance protein.","C21H22O6",{"$nulls":3},"InChI=1S/C21H22O6/c1-11(2)4-6-13-14(22)9-16(24)20-17(25)10-19(27-21(13)20)12-5-7-18(26-3)15(23)8-12/h4-5,7-9,19,22-24H,6,10H2,1-3H3/t19-/m0/s1","MDRKJMLXLVCUIU-IBGZPJMESA-N",{"$nulls":6},370.141638424,"CHEMBL1689340","InChI=1S/C21H22O6/c1-11(2)4-6-13-14(22)9-16(24)20-17(25)10-19(27-21(13)20)12-5-7-18(26-3)15(23)8-12/h4-5,7-9,19,22-24H,6,10H2,1-3H3","MDRKJMLXLVCUIU-UHFFFAOYSA-N","InChI=1S/C21H22O6/c1-11(2)4-6-13-14(22)9-16(24)20-17(25)10-19(27-21(13)20)12-5-7-18(26-3)15(23)8-12/h4-5,7-9,19,22-24H,6,10H2,1-3H3/t19-/m0/s1","MDRKJMLXLVCUIU-IBGZPJMESA-N",0,1,0,14259001,"http://pubchem.ncbi.nlm.nih.gov/compound/14259001","chebi","CHEMBL1689340///CHEBI:70018///8-(3,3-dimethylallyl)hesperetin///(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one///BDBM50339151///ZINC66113544///AJ-115820///(2S)-5,7,3'-trihydroxy-4'-methoxy-8-(3''-methylbut-2''-enyl)-flavonone///(2S)-5,7,3''-trihydroxy-4''-methoxy-8-(3''''-methylbut-2''''-enyl)-flavonone///(2S)-2-(3-Hydroxy-4-methoxyphenyl)-5,7-dihydroxy-8-(3-methyl-2-butenyl)-2H-1-benzopyran-4(3H)-one",null,73150,"CHEBI:70018","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70018","A trihydroxyflavanone that is hesperetin substituted by a prenyl group at position 8. Isolated from Macaranga conifera, it exhibits inhibitory activity against breast cancer resistance protein.","C21H22O6",{"$nulls":3},"InChI=1S/C21H22O6/c1-11(2)4-6-13-14(22)9-16(24)20-17(25)10-19(27-21(13)20)12-5-7-18(26-3)15(23)8-12/h4-5,7-9,19,22-24H,6,10H2,1-3H3/t19-/m0/s1","MDRKJMLXLVCUIU-IBGZPJMESA-N",{"$nulls":6},370.141638424,"CHEMBL1689340","InChI=1S/C21H22O6/c1-11(2)4-6-13-14(22)9-16(24)20-17(25)10-19(27-21(13)20)12-5-7-18(26-3)15(23)8-12/h4-5,7-9,19,22-24H,6,10H2,1-3H3","MDRKJMLXLVCUIU-UHFFFAOYSA-N","InChI=1S/C21H22O6/c1-11(2)4-6-13-14(22)9-16(24)20-17(25)10-19(27-21(13)20)12-5-7-18(26-3)15(23)8-12/h4-5,7-9,19,22-24H,6,10H2,1-3H3/t19-/m0/s1","MDRKJMLXLVCUIU-IBGZPJMESA-N",0,1,0,14259001,"http://pubchem.ncbi.nlm.nih.gov/compound/14259001","chebi","CHEMBL1689340///CHEBI:70018///8-(3,3-dimethylallyl)hesperetin///(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one///BDBM50339151///ZINC66113544///AJ-115820///(2S)-5,7,3'-trihydroxy-4'-methoxy-8-(3''-methylbut-2''-enyl)-flavonone///(2S)-5,7,3''-trihydroxy-4''-methoxy-8-(3''''-methylbut-2''''-enyl)-flavonone///(2S)-2-(3-Hydroxy-4-methoxyphenyl)-5,7-dihydroxy-8-(3-methyl-2-butenyl)-2H-1-benzopyran-4(3H)-one",null,2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,7.86]
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S-2-methyl-piperidinocarbonyl-methyl phosphorodithioate///S-2-Methylpiperidinocarbonylmethyl O,O-dipropyl phosphorodithioate///Phosphorodithioic acid, S-(2-(2-methyl-1-piperidinyl)-2-oxoethyl) O,O-dipropyl ester///Phosphorodithioic acid, S-[2-(2-methyl-1-piperidinyl)-2-oxoethyl] O,O-dipropyl ester///AC1L1N9K///SCHEMBL54628///46011_RIEDEL///46011_FLUKA///CHEBI:81940///UNLYSVIDNRIVFJ-UHFFFAOYSA-N///AKOS015897996///DR001805///HE327935///LS-108275///C18758///I12-0605///2-dipropoxyphosphinothioylsulfanyl-1-(2-methylpiperidin-1-yl)ethanone///O,O-Dipropyl phosphorodithioate S-ester with 1-mercaptoacetyl-2-pipecoline///S-(2-(2-Methyl-1-piperidinyl)-2-oxoethyl) O,O-dipropyl phosphorodithioate///S-[2-(2-Methyl-1-piperidinyl)-2-oxoethyl] O,O-dipropyl dithiophosphate #///S-[2-(2-methylpiperidin-1-yl)-2-oxoethyl] O,O-dipropyl phosphorodithioate///O,O-DIPROPYL [2-(2-METHYLPIPERIDIN-1-YL)-2-OXOETHYL]SULFANYLPHOSPHONOTHIOATE///O,O-Dipropyl phosphorodithioate S-ester with 1-mercaptoacetyl-2-pipecoline (8CI)///Phosphorodithioic acid, O,O-dipropyl ester, S-ester with 1-(mercaptoacetyl)-2-pipecoline///Phosphorodithioic aicd, S-(2-(2-methyl-1-piperidinyl)-2-oxoethyl) O,O-dipropyl ester///S-(2-(2-Methyl-1-piperidinyl)-2-oxoethyl) O,O-dipropyl phosphorodithioate (9CI)///Phosphorodithioic acid, O,O-dipropyl ester, S-ester with 1-(mercaptoacetyl)-2-pipecoline (8CI)///Phosphorodithioic aicd, S-(2-(2-methyl-1-piperidinyl)-2-oxoethyl) O,O-dipropyl ester 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phosphorodithioate///S-2-Methylpiperidinocarbonylmethyl O,O-dipropyl phosphorodithioate///Phosphorodithioic acid, S-(2-(2-methyl-1-piperidinyl)-2-oxoethyl) O,O-dipropyl ester///Phosphorodithioic acid, S-[2-(2-methyl-1-piperidinyl)-2-oxoethyl] O,O-dipropyl ester///AC1L1N9K///SCHEMBL54628///46011_RIEDEL///46011_FLUKA///CHEBI:81940///UNLYSVIDNRIVFJ-UHFFFAOYSA-N///AKOS015897996///DR001805///HE327935///LS-108275///C18758///I12-0605///2-dipropoxyphosphinothioylsulfanyl-1-(2-methylpiperidin-1-yl)ethanone///O,O-Dipropyl phosphorodithioate S-ester with 1-mercaptoacetyl-2-pipecoline///S-(2-(2-Methyl-1-piperidinyl)-2-oxoethyl) O,O-dipropyl phosphorodithioate///S-[2-(2-Methyl-1-piperidinyl)-2-oxoethyl] O,O-dipropyl dithiophosphate #///S-[2-(2-methylpiperidin-1-yl)-2-oxoethyl] O,O-dipropyl phosphorodithioate///O,O-DIPROPYL [2-(2-METHYLPIPERIDIN-1-YL)-2-OXOETHYL]SULFANYLPHOSPHONOTHIOATE///O,O-Dipropyl phosphorodithioate S-ester with 1-mercaptoacetyl-2-pipecoline (8CI)///Phosphorodithioic acid, 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5-[5-[2-chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy]pentyl]-3-methyl-///AC1L1C8L///CHEMBL6444///AC1Q3Q96///SCHEMBL9666735///CTK8D4560///AR-1G5365///DB08719///LP124515///C06489///5-[5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole///5-[5-[2-chloro-4-(4,5-dihydrooxazol-2-yl)phenoxy]pentyl]-3-methyl-isoxazole",null,27433,"CHEBI:47727","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:47727","An isoxazole compound having a metyl substituent at the 3-position and a 5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl substituent at the 5-position.","C18H21ClN2O3",{"$nulls":3},"InChI=1S/C18H21ClN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3","FCSKOFQQCWLGMV-UHFFFAOYSA-N",null,"C06489","http://www.genome.jp/dbget-bin/www_bget?C06489",{"$nulls":3},348.124070212,"Compound 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5-[5-[2-chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy]pentyl]-3-methyl-///AC1L1C8L///CHEMBL6444///AC1Q3Q96///SCHEMBL9666735///CTK8D4560///AR-1G5365///DB08719///LP124515///C06489///5-[5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole///5-[5-[2-chloro-4-(4,5-dihydrooxazol-2-yl)phenoxy]pentyl]-3-methyl-isoxazole",null,898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,4.47]
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S-2-methyl-piperidinocarbonyl-methyl phosphorodithioate///S-2-Methylpiperidinocarbonylmethyl O,O-dipropyl phosphorodithioate///Phosphorodithioic acid, S-(2-(2-methyl-1-piperidinyl)-2-oxoethyl) O,O-dipropyl ester///Phosphorodithioic acid, S-[2-(2-methyl-1-piperidinyl)-2-oxoethyl] O,O-dipropyl ester///AC1L1N9K///SCHEMBL54628///46011_RIEDEL///46011_FLUKA///CHEBI:81940///UNLYSVIDNRIVFJ-UHFFFAOYSA-N///AKOS015897996///DR001805///HE327935///LS-108275///C18758///I12-0605///2-dipropoxyphosphinothioylsulfanyl-1-(2-methylpiperidin-1-yl)ethanone///O,O-Dipropyl phosphorodithioate S-ester with 1-mercaptoacetyl-2-pipecoline///S-(2-(2-Methyl-1-piperidinyl)-2-oxoethyl) O,O-dipropyl phosphorodithioate///S-[2-(2-Methyl-1-piperidinyl)-2-oxoethyl] O,O-dipropyl dithiophosphate #///S-[2-(2-methylpiperidin-1-yl)-2-oxoethyl] O,O-dipropyl phosphorodithioate///O,O-DIPROPYL [2-(2-METHYLPIPERIDIN-1-YL)-2-OXOETHYL]SULFANYLPHOSPHONOTHIOATE///O,O-Dipropyl phosphorodithioate S-ester with 1-mercaptoacetyl-2-pipecoline (8CI)///Phosphorodithioic acid, O,O-dipropyl ester, S-ester with 1-(mercaptoacetyl)-2-pipecoline///Phosphorodithioic aicd, S-(2-(2-methyl-1-piperidinyl)-2-oxoethyl) O,O-dipropyl ester///S-(2-(2-Methyl-1-piperidinyl)-2-oxoethyl) O,O-dipropyl phosphorodithioate (9CI)///Phosphorodithioic acid, O,O-dipropyl ester, S-ester with 1-(mercaptoacetyl)-2-pipecoline (8CI)///Phosphorodithioic aicd, S-(2-(2-methyl-1-piperidinyl)-2-oxoethyl) O,O-dipropyl ester (9CI)",null,122671,"CHEBI:81940","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81940",null,"C14H28NO3PS2",{"$nulls":3},"InChI=1S/C14H28NO3PS2/c1-4-10-17-19(20,18-11-5-2)21-12-14(16)15-9-7-6-8-13(15)3/h13H,4-12H2,1-3H3","UNLYSVIDNRIVFJ-UHFFFAOYSA-N",null,"C18758","http://www.genome.jp/dbget-bin/www_bget?C18758",{"$nulls":3},353.124822386,"PIPEROPHOS","InChI=1S/C14H28NO3PS2/c1-4-10-17-19(20,18-11-5-2)21-12-14(16)15-9-7-6-8-13(15)3/h13H,4-12H2,1-3H3","UNLYSVIDNRIVFJ-UHFFFAOYSA-N","InChI=1S/C14H28NO3PS2/c1-4-10-17-19(20,18-11-5-2)21-12-14(16)15-9-7-6-8-13(15)3/h13H,4-12H2,1-3H3","UNLYSVIDNRIVFJ-UHFFFAOYSA-N",0,1,0,32230,"http://pubchem.ncbi.nlm.nih.gov/compound/32230","chebi","PIPEROPHOS///Avirosan///Rilof///24151-93-7///Piperofos///Piperophos [BSI:ISO]///C 19490///Phosphorodithioic acid, O,O-dipropyl S-(2-pipecolinocarbonylmethyl) ester///1-(Di-N-propoxyphosphinothioylthiomethylcarbonyl-2-methylpiperidine)///O,O-Dipropyl S-2-methyl-piperidinocarbonyl-methyl phosphorodithioate///S-2-Methylpiperidinocarbonylmethyl O,O-dipropyl phosphorodithioate///Phosphorodithioic acid, S-(2-(2-methyl-1-piperidinyl)-2-oxoethyl) O,O-dipropyl ester///Phosphorodithioic acid, S-[2-(2-methyl-1-piperidinyl)-2-oxoethyl] O,O-dipropyl ester///AC1L1N9K///SCHEMBL54628///46011_RIEDEL///46011_FLUKA///CHEBI:81940///UNLYSVIDNRIVFJ-UHFFFAOYSA-N///AKOS015897996///DR001805///HE327935///LS-108275///C18758///I12-0605///2-dipropoxyphosphinothioylsulfanyl-1-(2-methylpiperidin-1-yl)ethanone///O,O-Dipropyl phosphorodithioate S-ester with 1-mercaptoacetyl-2-pipecoline///S-(2-(2-Methyl-1-piperidinyl)-2-oxoethyl) O,O-dipropyl phosphorodithioate///S-[2-(2-Methyl-1-piperidinyl)-2-oxoethyl] O,O-dipropyl dithiophosphate #///S-[2-(2-methylpiperidin-1-yl)-2-oxoethyl] O,O-dipropyl phosphorodithioate///O,O-DIPROPYL [2-(2-METHYLPIPERIDIN-1-YL)-2-OXOETHYL]SULFANYLPHOSPHONOTHIOATE///O,O-Dipropyl phosphorodithioate S-ester with 1-mercaptoacetyl-2-pipecoline (8CI)///Phosphorodithioic acid, 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0.00054857990946]",0.00984486744372,"IWTHDTIMGKIRDQ-UHFFFAOYSA-N",51925,"CHEBI:39086","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39086","A racemic analogue of Ro 320-1195, where the terminal hydroxy group is replaced by an amino group.","C19H19FN4O3",{"$nulls":3},"InChI=1S/C19H19FN4O3/c20-13-4-6-14(7-5-13)24-19(22)17(10-23-24)18(26)12-2-1-3-16(8-12)27-11-15(25)9-21/h1-8,10,15,25H,9,11,21-22H2","IWTHDTIMGKIRDQ-UHFFFAOYSA-N",{"$nulls":6},370.144118688,"CHEBI:39086","InChI=1S/C19H19FN4O3/c20-13-4-6-14(7-5-13)24-19(22)17(10-23-24)18(26)12-2-1-3-16(8-12)27-11-15(25)9-21/h1-8,10,15,25H,9,11,21-22H2","IWTHDTIMGKIRDQ-UHFFFAOYSA-N","InChI=1S/C19H19FN4O3/c20-13-4-6-14(7-5-13)24-19(22)17(10-23-24)18(26)12-2-1-3-16(8-12)27-11-15(25)9-21/h1-8,10,15,25H,9,11,21-22H2","IWTHDTIMGKIRDQ-UHFFFAOYSA-N",0,1,0,16722148,"http://pubchem.ncbi.nlm.nih.gov/compound/16722148","chebi","CHEBI:39086///linkable Ro-320-1195 analogue///[5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl][3-(3-amino-2-hydroxypropoxy)phenyl]methanone",null,51925,"CHEBI:39086","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39086","A racemic analogue of Ro 320-1195, where the terminal hydroxy group is replaced by an amino group.","C19H19FN4O3",{"$nulls":3},"InChI=1S/C19H19FN4O3/c20-13-4-6-14(7-5-13)24-19(22)17(10-23-24)18(26)12-2-1-3-16(8-12)27-11-15(25)9-21/h1-8,10,15,25H,9,11,21-22H2","IWTHDTIMGKIRDQ-UHFFFAOYSA-N",{"$nulls":6},370.144118688,"CHEBI:39086","InChI=1S/C19H19FN4O3/c20-13-4-6-14(7-5-13)24-19(22)17(10-23-24)18(26)12-2-1-3-16(8-12)27-11-15(25)9-21/h1-8,10,15,25H,9,11,21-22H2","IWTHDTIMGKIRDQ-UHFFFAOYSA-N","InChI=1S/C19H19FN4O3/c20-13-4-6-14(7-5-13)24-19(22)17(10-23-24)18(26)12-2-1-3-16(8-12)27-11-15(25)9-21/h1-8,10,15,25H,9,11,21-22H2","IWTHDTIMGKIRDQ-UHFFFAOYSA-N",0,1,0,16722148,"http://pubchem.ncbi.nlm.nih.gov/compound/16722148","chebi","CHEBI:39086///linkable Ro-320-1195 analogue///[5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl][3-(3-amino-2-hydroxypropoxy)phenyl]methanone",null,2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,7.86]
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0.00054857990946]",0.000862105354517,"JLJLRLWOEMWYQK-UHFFFAOYSA-N",55651,{"$nulls":3},"C19H24O6","HMDB40944","http://www.hmdb.ca/metabolites/HMDB40944",null,"InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)","JLJLRLWOEMWYQK-UHFFFAOYSA-N",{"$nulls":6},348.157288488,"AC1MQZ6L","InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)","JLJLRLWOEMWYQK-UHFFFAOYSA-N","InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)","JLJLRLWOEMWYQK-UHFFFAOYSA-N",0,1,0,3509874,"http://pubchem.ncbi.nlm.nih.gov/compound/3509874","hmdb","AC1MQZ6L///SCHEMBL13336026///MCULE-3998592213///5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1;{5,8}.0;{1,10}.0;{2,8}]heptadecane-9-carboxylic acid",null,55651,{"$nulls":3},"C19H24O6","HMDB40944","http://www.hmdb.ca/metabolites/HMDB40944",null,"InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)","JLJLRLWOEMWYQK-UHFFFAOYSA-N",{"$nulls":6},348.157288488,"AC1MQZ6L","InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)","JLJLRLWOEMWYQK-UHFFFAOYSA-N","InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)","JLJLRLWOEMWYQK-UHFFFAOYSA-N",0,1,0,3509874,"http://pubchem.ncbi.nlm.nih.gov/compound/3509874","hmdb","AC1MQZ6L///SCHEMBL13336026///MCULE-3998592213///5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1;{5,8}.0;{1,10}.0;{2,8}]heptadecane-9-carboxylic 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A prodrug for uridine, it is used for the treatment of hereditary orotic aciduria  and for management of fluorouracil toxicity.","C15H18N2O9",{"$nulls":3},"InChI=1S/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,22)/t10-,12-,13-,14-/m1/s1","AUFUWRKPQLGTGF-FMKGYKFTSA-N",{"$nulls":6},370.101230156,"2',3',5'-Tri-O-acetyluridine","InChI=1S/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,22)","AUFUWRKPQLGTGF-UHFFFAOYSA-N","InChI=1S/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,22)/t10-,12-,13-,14-/m1/s1","AUFUWRKPQLGTGF-FMKGYKFTSA-N",0,1,0,20058,"http://pubchem.ncbi.nlm.nih.gov/compound/20058","chebi///wikidata","2',3',5'-Tri-O-acetyluridine///Uridine triacetate///4105-38-8///Xuriden///Triacetyluridine///Vistonuridine///Uridine 2',3',5'-triacetate///Tri-O-acetyluridine///PN401///UNII-2WP61F175M///(2R,3R,4R,5R)-2-(ACETOXYMETHYL)-5-(2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)TETRAHYDROFURAN-3,4-DIYL DIACETATE///2WP61F175M///MFCD00023795///PN 401///RG 2133///2 ,3 ,5 -Triacetyluridine///Vistogard///Xuriden (TN)///PubChem14176///AC1L2FGB///KSC495Q6D///MLS006009982///SCHEMBL871011///URI007///CHEMBL2107381///Uridine triacetate (USAN/INN)///Uridine triacetate [USAN:INN]///CHEBI:90914///CTK3J5861///AUFUWRKPQLGTGF-FMKGYKFTSA-N///ZINC3843198///EINECS 223-881-5///AN-158///ANW-29551///ZINC03843198///AKOS015964563///CS21783///DB09144///AK-73070///NU000494///SMR004701034///SY004945///FT-0081134///FT-0601306///D09985///J-700012///[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate///[(2R,3R,4R,5R)-3,4-diacetoxy-5-(2,4-dioxopyrimidin-1-yl)tetrahydrofuran-2-yl]methyl acetate///293738-13-3",null,5686,"CHEBI:90914","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90914","An acetate ester that is uracil in which the three hydroxy hydrogens are replaced by acetate group. A prodrug for uridine, it is used for the treatment of hereditary orotic aciduria  and for management of fluorouracil toxicity.","C15H18N2O9",{"$nulls":3},"InChI=1S/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,22)/t10-,12-,13-,14-/m1/s1","AUFUWRKPQLGTGF-FMKGYKFTSA-N",{"$nulls":6},370.101230156,"2',3',5'-Tri-O-acetyluridine","InChI=1S/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,22)","AUFUWRKPQLGTGF-UHFFFAOYSA-N","InChI=1S/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,22)/t10-,12-,13-,14-/m1/s1","AUFUWRKPQLGTGF-FMKGYKFTSA-N",0,1,0,20058,"http://pubchem.ncbi.nlm.nih.gov/compound/20058","chebi///wikidata","2',3',5'-Tri-O-acetyluridine///Uridine triacetate///4105-38-8///Xuriden///Triacetyluridine///Vistonuridine///Uridine 2',3',5'-triacetate///Tri-O-acetyluridine///PN401///UNII-2WP61F175M///(2R,3R,4R,5R)-2-(ACETOXYMETHYL)-5-(2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)TETRAHYDROFURAN-3,4-DIYL DIACETATE///2WP61F175M///MFCD00023795///PN 401///RG 2133///2 ,3 ,5 -Triacetyluridine///Vistogard///Xuriden (TN)///PubChem14176///AC1L2FGB///KSC495Q6D///MLS006009982///SCHEMBL871011///URI007///CHEMBL2107381///Uridine triacetate (USAN/INN)///Uridine triacetate [USAN:INN]///CHEBI:90914///CTK3J5861///AUFUWRKPQLGTGF-FMKGYKFTSA-N///ZINC3843198///EINECS 223-881-5///AN-158///ANW-29551///ZINC03843198///AKOS015964563///CS21783///DB09144///AK-73070///NU000494///SMR004701034///SY004945///FT-0081134///FT-0601306///D09985///J-700012///[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate///[(2R,3R,4R,5R)-3,4-diacetoxy-5-(2,4-dioxopyrimidin-1-yl)tetrahydrofuran-2-yl]methyl acetate///293738-13-3",null,2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,7.86]
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linkages.","C11H19N3O6S2",{"$nulls":3},"InChI=1S/C11H19N3O6S2/c12-5(1-2-8(15)16)9(17)13-6(3-21)10(18)14-7(4-22)11(19)20/h5-7,21-22H,1-4,12H2,(H,13,17)(H,14,18)(H,15,16)(H,19,20)/t5-,6-,7-/m0/s1","MXPBQDFWIMBACQ-ACZMJKKPSA-N",{"$nulls":6},353.071527328,"L-Glu-L-Cys-L-Cys","InChI=1S/C11H19N3O6S2/c12-5(1-2-8(15)16)9(17)13-6(3-21)10(18)14-7(4-22)11(19)20/h5-7,21-22H,1-4,12H2,(H,13,17)(H,14,18)(H,15,16)(H,19,20)","MXPBQDFWIMBACQ-UHFFFAOYSA-N","InChI=1S/C11H19N3O6S2/c12-5(1-2-8(15)16)9(17)13-6(3-21)10(18)14-7(4-22)11(19)20/h5-7,21-22H,1-4,12H2,(H,13,17)(H,14,18)(H,15,16)(H,19,20)/t5-,6-,7-/m0/s1","MXPBQDFWIMBACQ-ACZMJKKPSA-N",0,1,0,10237010,"http://pubchem.ncbi.nlm.nih.gov/compound/10237010","chebi","L-Glu-L-Cys-L-Cys///E-C-C///CHEBI:73495///L-alpha-glutamyl-L-cysteinyl-L-cysteine///ECC",null,78148,"CHEBI:73495","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73495","A tripeptide composed of one L-glutamic acid and two L-cysteine units joined by peptide 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0.00054857990946]",0.0145222306449,"KTBPXDPDLAKMMM-AGMWUUFMSA-N",64168,"CHEBI:63025","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63025","A glycoside that consists of ethyl beta-D-galactoside having an alpha-D-galactosyl residue at the 4-position.","C14H26O11",{"$nulls":3},"InChI=1S/C14H26O11/c1-2-22-13-11(21)9(19)12(6(4-16)24-13)25-14-10(20)8(18)7(17)5(3-15)23-14/h5-21H,2-4H2,1H3/t5-,6-,7+,8+,9-,10-,11-,12+,13-,14-/m1/s1","KTBPXDPDLAKMMM-AGMWUUFMSA-N",{"$nulls":6},370.147511652,"Galalpha1-4Galbeta-OEt","InChI=1S/C14H26O11/c1-2-22-13-11(21)9(19)12(6(4-16)24-13)25-14-10(20)8(18)7(17)5(3-15)23-14/h5-21H,2-4H2,1H3","KTBPXDPDLAKMMM-UHFFFAOYSA-N","InChI=1S/C14H26O11/c1-2-22-13-11(21)9(19)12(6(4-16)24-13)25-14-10(20)8(18)7(17)5(3-15)23-14/h5-21H,2-4H2,1H3/t5-,6-,7+,8+,9-,10-,11-,12+,13-,14-/m1/s1","KTBPXDPDLAKMMM-AGMWUUFMSA-N",0,1,0,53477593,"http://pubchem.ncbi.nlm.nih.gov/compound/53477593","chebi","Galalpha1-4Galbeta-OEt///alpha-D-Galp-(1->4)-beta-D-Galp-OEt///alpha-D-galactosyl-(1->4)-beta-D-galactosyl-OEt///ethyl alpha-D-galactosyl-(1->4)-beta-D-galactoside///ethyl 4-O-alpha-D-galactopyranosyl-beta-D-galactopyranoside///ethyl alpha-D-galactopyranosyl-(1->3)-alpha-D-galactopyranoside///CHEBI:63025///alpha-D-Gal-(1->4)-beta-D-Gal-OEt",null,64168,"CHEBI:63025","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63025","A glycoside that consists of ethyl beta-D-galactoside having an alpha-D-galactosyl residue at the 4-position.","C14H26O11",{"$nulls":3},"InChI=1S/C14H26O11/c1-2-22-13-11(21)9(19)12(6(4-16)24-13)25-14-10(20)8(18)7(17)5(3-15)23-14/h5-21H,2-4H2,1H3/t5-,6-,7+,8+,9-,10-,11-,12+,13-,14-/m1/s1","KTBPXDPDLAKMMM-AGMWUUFMSA-N",{"$nulls":6},370.147511652,"Galalpha1-4Galbeta-OEt","InChI=1S/C14H26O11/c1-2-22-13-11(21)9(19)12(6(4-16)24-13)25-14-10(20)8(18)7(17)5(3-15)23-14/h5-21H,2-4H2,1H3","KTBPXDPDLAKMMM-UHFFFAOYSA-N","InChI=1S/C14H26O11/c1-2-22-13-11(21)9(19)12(6(4-16)24-13)25-14-10(20)8(18)7(17)5(3-15)23-14/h5-21H,2-4H2,1H3/t5-,6-,7+,8+,9-,10-,11-,12+,13-,14-/m1/s1","KTBPXDPDLAKMMM-AGMWUUFMSA-N",0,1,0,53477593,"http://pubchem.ncbi.nlm.nih.gov/compound/53477593","chebi","Galalpha1-4Galbeta-OEt///alpha-D-Galp-(1->4)-beta-D-Galp-OEt///alpha-D-galactosyl-(1->4)-beta-D-galactosyl-OEt///ethyl alpha-D-galactosyl-(1->4)-beta-D-galactoside///ethyl 4-O-alpha-D-galactopyranosyl-beta-D-galactopyranoside///ethyl alpha-D-galactopyranosyl-(1->3)-alpha-D-galactopyranoside///CHEBI:63025///alpha-D-Gal-(1->4)-beta-D-Gal-OEt",null,898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,4.47]
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0.00054857990946]",0.000268910681844,"VSDJZJDZDIIVFU-UHFFFAOYSA-N",130341,{"$nulls":3},"C19H24O6","HMDB35049","http://www.hmdb.ca/metabolites/HMDB35049",null,"InChI=1S/C19H24O6/c1-9-13(20)18-8-17(9,24)7-4-10(18)19-6-3-5-16(2,15(23)25-19)12(19)11(18)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)","VSDJZJDZDIIVFU-UHFFFAOYSA-N",{"$nulls":6},348.157288488,"Gibberellin A67","InChI=1S/C19H24O6/c1-9-13(20)18-8-17(9,24)7-4-10(18)19-6-3-5-16(2,15(23)25-19)12(19)11(18)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)","VSDJZJDZDIIVFU-UHFFFAOYSA-N","InChI=1S/C19H24O6/c1-9-13(20)18-8-17(9,24)7-4-10(18)19-6-3-5-16(2,15(23)25-19)12(19)11(18)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)","VSDJZJDZDIIVFU-UHFFFAOYSA-N",0,1,0,null,null,"hmdb","GA67///Gibberellin A67///Hepes///Hepes hemisodium salt///Hepes sodium salt///Sodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate///Sodium 4-(2-hydroxyethyl)piperazin-1-ylethanesulphonate///Tetradecyltrimethylphosphonium",null,130341,{"$nulls":3},"C19H24O6","HMDB35049","http://www.hmdb.ca/metabolites/HMDB35049",null,"InChI=1S/C19H24O6/c1-9-13(20)18-8-17(9,24)7-4-10(18)19-6-3-5-16(2,15(23)25-19)12(19)11(18)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)","VSDJZJDZDIIVFU-UHFFFAOYSA-N",{"$nulls":6},348.157288488,"Gibberellin A67","InChI=1S/C19H24O6/c1-9-13(20)18-8-17(9,24)7-4-10(18)19-6-3-5-16(2,15(23)25-19)12(19)11(18)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)","VSDJZJDZDIIVFU-UHFFFAOYSA-N","InChI=1S/C19H24O6/c1-9-13(20)18-8-17(9,24)7-4-10(18)19-6-3-5-16(2,15(23)25-19)12(19)11(18)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)","VSDJZJDZDIIVFU-UHFFFAOYSA-N",0,1,0,null,null,"hmdb","GA67///Gibberellin A67///Hepes///Hepes hemisodium salt///Hepes sodium salt///Sodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate///Sodium 4-(2-hydroxyethyl)piperazin-1-ylethanesulphonate///Tetradecyltrimethylphosphonium",null,898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,4.47]
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beta,beta-dimethylacrylate///O-Senecioylalkannin///5162-01-6///SureCN4284806///SCHEMBL4284806///CCG-35291///ZINC16954712///ZINC102967578///AJ-69797///AK128297///OR191671///FT-0698295///C10293///[(1S)-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] 3-methylbut-2-enoate///[(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate///Crotonic acid, 3-methyl-, 2-ester with 5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-1,4-naphthoquinone",null,7298,"CHEBI:2579","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2579",null,"C21H22O6",{"$nulls":3},"InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3/t17-/m0/s1","BATBOVZTQBLKIL-KRWDZBQOSA-N",null,"C10293","http://www.genome.jp/dbget-bin/www_bget?C10293",{"$nulls":3},370.141638424,"b,b-Dimethylacrylalkannin","InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3","BATBOVZTQBLKIL-UHFFFAOYSA-N","InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3/t17-/m0/s1","BATBOVZTQBLKIL-KRWDZBQOSA-N",0,1,0,442720,"http://pubchem.ncbi.nlm.nih.gov/compound/442720","chebi","b,b-Dimethylacrylalkannin///34539-65-6///AC1L9DAH///NCIMech_000202///CHEBI:2579///CHEMBL513640///Alkannin beta,beta-dimethylacrylate///O-Senecioylalkannin///5162-01-6///SureCN4284806///SCHEMBL4284806///CCG-35291///ZINC16954712///ZINC102967578///AJ-69797///AK128297///OR191671///FT-0698295///C10293///[(1S)-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] 3-methylbut-2-enoate///[(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate///Crotonic acid, 3-methyl-, 2-ester with 5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-1,4-naphthoquinone",null,2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,7.86]
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beta,beta-dimethylacrylate///AC1LA0S5///Ambap24502-79-2///SCHEMBL2876200///2-Butenoic acid, 3-methyl-, (1R)-1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester///2-Butenoic acid, 3-methyl-, 1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester, (R)-///ZINC2014578///AKOS016010086///ZINC102967580///CCG-208399///AJ-32569///AK115142///CJ-31230///CJ-31231///ST24046001///C17415///[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate",null,2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,7.86]
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It has been isolated as a racemate from Humulus lupulus and has been shown to exhibit inhibitory activity against NO production.","C21H22O6","HMDB35003","http://www.hmdb.ca/metabolites/HMDB35003",null,"InChI=1S/C21H22O6/c1-12(2)17(24)10-15-18(25)11-19(27-3)20(21(15)26)16(23)9-6-13-4-7-14(22)8-5-13/h4-9,11,17,22,24-26H,1,10H2,2-3H3/b9-6+","IIWLGOCXDBSFCM-RMKNXTFCSA-N",{"$nulls":3},"LMPK12120295","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12120295","CPD-7129",370.141638424,"Xanthohumol D","InChI=1S/C21H22O6/c1-12(2)17(24)10-15-18(25)11-19(27-3)20(21(15)26)16(23)9-6-13-4-7-14(22)8-5-13/h4-9,11,17,22,24-26H,1,10H2,2-3H3","IIWLGOCXDBSFCM-UHFFFAOYSA-N","InChI=1S/C21H22O6/c1-12(2)17(24)10-15-18(25)11-19(27-3)20(21(15)26)16(23)9-6-13-4-7-14(22)8-5-13/h4-9,11,17,22,24-26H,1,10H2,2-3H3/b9-6+","IIWLGOCXDBSFCM-RMKNXTFCSA-N",0,1,0,10317069,"http://pubchem.ncbi.nlm.nih.gov/compound/10317069","chebi///lipidmaps///metacyc///hmdb","Xanthohumol D///CHEBI:66335///3'-(2-Hydroxy-3-methylbutyl-3-enyl)-4,2',4'-trihydroxy-6'-methoxychalcone///274675-25-1///CHEMBL479500///SCHEMBL12961708///IIWLGOCXDBSFCM-RMKNXTFCSA-N///LMPK12120295///W2673///(2E)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-en-1-yl)-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one///2-Propen-1-one,1-[2,4-dihydroxy-3-(2-hydroxy-3-methyl-3-buten-1-yl)-6-methoxyphenyl]-3-(4-hydroxyphenyl)-,(2E)-///rac-(2E)-1-{2,4-Dihydroxy-3-[2-hydroxy-3-methyl-3-but-3-enyl]-6-methoxyphenyl}-3-(4-hydroxyphenyl)-2-propen-1-one",null,48470,"CHEBI:66335","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66335","A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and a 2-hydroxy-3-methylbut-3-en-1-yl group at position 3'. It has been isolated as a racemate from Humulus lupulus and has been shown to exhibit inhibitory activity against NO production.","C21H22O6","HMDB35003","http://www.hmdb.ca/metabolites/HMDB35003",null,"InChI=1S/C21H22O6/c1-12(2)17(24)10-15-18(25)11-19(27-3)20(21(15)26)16(23)9-6-13-4-7-14(22)8-5-13/h4-9,11,17,22,24-26H,1,10H2,2-3H3/b9-6+","IIWLGOCXDBSFCM-RMKNXTFCSA-N",{"$nulls":3},"LMPK12120295","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12120295","CPD-7129",370.141638424,"Xanthohumol D","InChI=1S/C21H22O6/c1-12(2)17(24)10-15-18(25)11-19(27-3)20(21(15)26)16(23)9-6-13-4-7-14(22)8-5-13/h4-9,11,17,22,24-26H,1,10H2,2-3H3","IIWLGOCXDBSFCM-UHFFFAOYSA-N","InChI=1S/C21H22O6/c1-12(2)17(24)10-15-18(25)11-19(27-3)20(21(15)26)16(23)9-6-13-4-7-14(22)8-5-13/h4-9,11,17,22,24-26H,1,10H2,2-3H3/b9-6+","IIWLGOCXDBSFCM-RMKNXTFCSA-N",0,1,0,10317069,"http://pubchem.ncbi.nlm.nih.gov/compound/10317069","chebi///lipidmaps///metacyc///hmdb","Xanthohumol D///CHEBI:66335///3'-(2-Hydroxy-3-methylbutyl-3-enyl)-4,2',4'-trihydroxy-6'-methoxychalcone///274675-25-1///CHEMBL479500///SCHEMBL12961708///IIWLGOCXDBSFCM-RMKNXTFCSA-N///LMPK12120295///W2673///(2E)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-en-1-yl)-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one///2-Propen-1-one,1-[2,4-dihydroxy-3-(2-hydroxy-3-methyl-3-buten-1-yl)-6-methoxyphenyl]-3-(4-hydroxyphenyl)-,(2E)-///rac-(2E)-1-{2,4-Dihydroxy-3-[2-hydroxy-3-methyl-3-but-3-enyl]-6-methoxyphenyl}-3-(4-hydroxyphenyl)-2-propen-1-one",null,898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,4.47]
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[371,8.1659996,1236351.625,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055274963378906, 3832.891845703125), (69.070762634277344, 4014.04638671875), (76.580650329589844, 2190.133056640625), (87.63958740234375, 2455.328125), (100.77283477783203, 2058.4462890625), (119.0860595703125, 3621.84033203125), (124.53188323974609, 2484.564697265625), (132.69815063476562, 2105.912109375), (132.82574462890625, 2543.396484375), (171.03598022460938, 2588.90625), (362.298828125, 2406.33642578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SJMNSEOOTVHHOW-WFYCCFHSSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.83880494079e-05,"d":"2.84E-05"},"SJMNSEOOTVHHOW-WFYCCFHSSA-N",170041,null,null,"No description","C14H22N6O6",{"$nulls":3},"InChI=1S/C14H22N6O6/c1-6(19-9(13(23)24)2-7-4-17-5-18-7)11(14(25)26)20-12(22)8(15)3-10(16)21/h4-6,8-9,11,19H,2-3,15H2,1H3,(H2,16,21)(H,17,18)(H,20,22)(H,23,24)(H,25,26)/t6-,8?,9?,11+/m1/s1","SJMNSEOOTVHHOW-WFYCCFHSSA-N",{"$nulls":6},370.160082424,"Untitled","InChI=1S/C14H22N6O6/c1-6(19-9(13(23)24)2-7-4-17-5-18-7)11(14(25)26)20-12(22)8(15)3-10(16)21/h4-6,8-9,11,19H,2-3,15H2,1H3,(H2,16,21)(H,17,18)(H,20,22)(H,23,24)(H,25,26)","SJMNSEOOTVHHOW-UHFFFAOYSA-N","InChI=1S/C14H22N6O6/c1-6(19-9(13(23)24)2-7-4-17-5-18-7)11(14(25)26)20-12(22)8(15)3-10(16)21/h4-6,8-9,11,19H,2-3,15H2,1H3,(H2,16,21)(H,17,18)(H,20,22)(H,23,24)(H,25,26)/t6-,8?,9?,11+/m1/s1","SJMNSEOOTVHHOW-WFYCCFHSSA-N",0,0,0,{"$nulls":5},170041,null,null,"No description","C14H22N6O6",{"$nulls":3},"InChI=1S/C14H22N6O6/c1-6(19-9(13(23)24)2-7-4-17-5-18-7)11(14(25)26)20-12(22)8(15)3-10(16)21/h4-6,8-9,11,19H,2-3,15H2,1H3,(H2,16,21)(H,17,18)(H,20,22)(H,23,24)(H,25,26)/t6-,8?,9?,11+/m1/s1","SJMNSEOOTVHHOW-WFYCCFHSSA-N",{"$nulls":6},370.160082424,"Untitled","InChI=1S/C14H22N6O6/c1-6(19-9(13(23)24)2-7-4-17-5-18-7)11(14(25)26)20-12(22)8(15)3-10(16)21/h4-6,8-9,11,19H,2-3,15H2,1H3,(H2,16,21)(H,17,18)(H,20,22)(H,23,24)(H,25,26)","SJMNSEOOTVHHOW-UHFFFAOYSA-N","InChI=1S/C14H22N6O6/c1-6(19-9(13(23)24)2-7-4-17-5-18-7)11(14(25)26)20-12(22)8(15)3-10(16)21/h4-6,8-9,11,19H,2-3,15H2,1H3,(H2,16,21)(H,17,18)(H,20,22)(H,23,24)(H,25,26)/t6-,8?,9?,11+/m1/s1","SJMNSEOOTVHHOW-WFYCCFHSSA-N",0,0,0,{"$nulls":5},2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,7.86]
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0.00054857990946]",0.0101382424062,"SHJZLGVIOYFHCB-MBAOVNHDSA-N",113214,{"$nulls":3},"C16H18O10","HMDB41747","http://www.hmdb.ca/metabolites/HMDB41747",null,"InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1","SHJZLGVIOYFHCB-MBAOVNHDSA-N",{"$nulls":6},370.089996776,"Isoferulic acid 4-glucuronide","InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)","SHJZLGVIOYFHCB-UHFFFAOYSA-N","InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1","SHJZLGVIOYFHCB-MBAOVNHDSA-N",0,1,0,49844484,"http://pubchem.ncbi.nlm.nih.gov/compound/49844484","hmdb","Isoferulic acid 4-glucuronide///Isoferulic acid 3-O-glucuronide///ZINC77301373///Isoferulic Acid 3-O-|A-D-Glucuronide///5-(2-Carboxyethenyl)-2-methoxyphenyl |A-D-Glucopyranosiduronic Acid///(2S,3S,4S,5R,6S)-6-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid///1065272-10-7",null,113214,{"$nulls":3},"C16H18O10","HMDB41747","http://www.hmdb.ca/metabolites/HMDB41747",null,"InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1","SHJZLGVIOYFHCB-MBAOVNHDSA-N",{"$nulls":6},370.089996776,"Isoferulic acid 4-glucuronide","InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)","SHJZLGVIOYFHCB-UHFFFAOYSA-N","InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1","SHJZLGVIOYFHCB-MBAOVNHDSA-N",0,1,0,49844484,"http://pubchem.ncbi.nlm.nih.gov/compound/49844484","hmdb","Isoferulic acid 4-glucuronide///Isoferulic acid 3-O-glucuronide///ZINC77301373///Isoferulic Acid 3-O-|A-D-Glucuronide///5-(2-Carboxyethenyl)-2-methoxyphenyl |A-D-Glucopyranosiduronic Acid///(2S,3S,4S,5R,6S)-6-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid///1065272-10-7",null,898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,4.47]
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Ro 320-1195, where the terminal hydroxy group is replaced by an amino group.","C19H19FN4O3",{"$nulls":3},"InChI=1S/C19H19FN4O3/c20-13-4-6-14(7-5-13)24-19(22)17(10-23-24)18(26)12-2-1-3-16(8-12)27-11-15(25)9-21/h1-8,10,15,25H,9,11,21-22H2","IWTHDTIMGKIRDQ-UHFFFAOYSA-N",{"$nulls":6},370.144118688,"CHEBI:39086","InChI=1S/C19H19FN4O3/c20-13-4-6-14(7-5-13)24-19(22)17(10-23-24)18(26)12-2-1-3-16(8-12)27-11-15(25)9-21/h1-8,10,15,25H,9,11,21-22H2","IWTHDTIMGKIRDQ-UHFFFAOYSA-N","InChI=1S/C19H19FN4O3/c20-13-4-6-14(7-5-13)24-19(22)17(10-23-24)18(26)12-2-1-3-16(8-12)27-11-15(25)9-21/h1-8,10,15,25H,9,11,21-22H2","IWTHDTIMGKIRDQ-UHFFFAOYSA-N",0,1,0,16722148,"http://pubchem.ncbi.nlm.nih.gov/compound/16722148","chebi","CHEBI:39086///linkable Ro-320-1195 analogue///[5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl][3-(3-amino-2-hydroxypropoxy)phenyl]methanone",null,51925,"CHEBI:39086","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39086","A racemic analogue of Ro 320-1195, where the terminal hydroxy 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4-(2-hydroxyethyl)piperazin-1-ylethanesulphonate///Tetradecyltrimethylphosphonium",null,2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,7.86]
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Isolated from Macaranga conifera, it exhibits inhibitory activity against breast cancer resistance protein.","C21H22O6",{"$nulls":3},"InChI=1S/C21H22O6/c1-11(2)4-6-13-14(22)9-16(24)20-17(25)10-19(27-21(13)20)12-5-7-18(26-3)15(23)8-12/h4-5,7-9,19,22-24H,6,10H2,1-3H3/t19-/m0/s1","MDRKJMLXLVCUIU-IBGZPJMESA-N",{"$nulls":6},370.141638424,"CHEMBL1689340","InChI=1S/C21H22O6/c1-11(2)4-6-13-14(22)9-16(24)20-17(25)10-19(27-21(13)20)12-5-7-18(26-3)15(23)8-12/h4-5,7-9,19,22-24H,6,10H2,1-3H3","MDRKJMLXLVCUIU-UHFFFAOYSA-N","InChI=1S/C21H22O6/c1-11(2)4-6-13-14(22)9-16(24)20-17(25)10-19(27-21(13)20)12-5-7-18(26-3)15(23)8-12/h4-5,7-9,19,22-24H,6,10H2,1-3H3/t19-/m0/s1","MDRKJMLXLVCUIU-IBGZPJMESA-N",0,1,0,14259001,"http://pubchem.ncbi.nlm.nih.gov/compound/14259001","chebi","CHEMBL1689340///CHEBI:70018///8-(3,3-dimethylallyl)hesperetin///(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one///BDBM50339151///ZINC66113544///AJ-115820///(2S)-5,7,3'-trihydroxy-4'-methoxy-8-(3''-methylbut-2''-enyl)-flavonone///(2S)-5,7,3''-trihydroxy-4''-methoxy-8-(3''''-methylbut-2''''-enyl)-flavonone///(2S)-2-(3-Hydroxy-4-methoxyphenyl)-5,7-dihydroxy-8-(3-methyl-2-butenyl)-2H-1-benzopyran-4(3H)-one",null,898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,4.47]
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[ISO]///UNII-8LW0PP7NLI///8LW0PP7NLI///SCHEMBL38904///CHEMBL2269481///JZPKLLLUDLHCEL-UHFFFAOYSA-N///ZINC2585493///HE064123///HE295440///C18592///(2-fluoro-4-chloro-5-cyclopentyloxyphenyl)-5-isopropylidene-1,3-oxazolidine-2, 4-dione///(2-fluoro-4-chloro-5-cyclopentyloxyphenyl)-5-isopropylidene-1,3-oxazolidine-2,4-dione///(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-isopropyliden-2,4-oxazolidinedione///3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-isopropylidene-1,3-oxazolidine-2,4-dione",null,898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,4.47]
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description","C19H24O6",{"$nulls":3},"InChI=1S/C19H24O6/c1-8(2)14-12-9(7-11(21)24-14)19(4)10(20)5-6-18(3)16(19)15(13(12)22)25-17(18)23/h7-8,10,13,15-16,20,22H,5-6H2,1-4H3/t10?,13?,15?,16-,18-,19?/m0/s1","IPVNWFZBGGPURL-DOQVTTTESA-N",{"$nulls":6},348.157288488,"Untitled","InChI=1S/C19H24O6/c1-8(2)14-12-9(7-11(21)24-14)19(4)10(20)5-6-18(3)16(19)15(13(12)22)25-17(18)23/h7-8,10,13,15-16,20,22H,5-6H2,1-4H3","IPVNWFZBGGPURL-UHFFFAOYSA-N","InChI=1S/C19H24O6/c1-8(2)14-12-9(7-11(21)24-14)19(4)10(20)5-6-18(3)16(19)15(13(12)22)25-17(18)23/h7-8,10,13,15-16,20,22H,5-6H2,1-4H3/t10?,13?,15?,16-,18-,19?/m0/s1","IPVNWFZBGGPURL-DOQVTTTESA-N",0,0,0,{"$nulls":5},898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,4.47]
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0.00054857990946]",0.00207673737804,"MXPBQDFWIMBACQ-ACZMJKKPSA-N",78148,"CHEBI:73495","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73495","A tripeptide composed of one L-glutamic acid and two L-cysteine units joined by peptide linkages.","C11H19N3O6S2",{"$nulls":3},"InChI=1S/C11H19N3O6S2/c12-5(1-2-8(15)16)9(17)13-6(3-21)10(18)14-7(4-22)11(19)20/h5-7,21-22H,1-4,12H2,(H,13,17)(H,14,18)(H,15,16)(H,19,20)/t5-,6-,7-/m0/s1","MXPBQDFWIMBACQ-ACZMJKKPSA-N",{"$nulls":6},353.071527328,"L-Glu-L-Cys-L-Cys","InChI=1S/C11H19N3O6S2/c12-5(1-2-8(15)16)9(17)13-6(3-21)10(18)14-7(4-22)11(19)20/h5-7,21-22H,1-4,12H2,(H,13,17)(H,14,18)(H,15,16)(H,19,20)","MXPBQDFWIMBACQ-UHFFFAOYSA-N","InChI=1S/C11H19N3O6S2/c12-5(1-2-8(15)16)9(17)13-6(3-21)10(18)14-7(4-22)11(19)20/h5-7,21-22H,1-4,12H2,(H,13,17)(H,14,18)(H,15,16)(H,19,20)/t5-,6-,7-/m0/s1","MXPBQDFWIMBACQ-ACZMJKKPSA-N",0,1,0,10237010,"http://pubchem.ncbi.nlm.nih.gov/compound/10237010","chebi","L-Glu-L-Cys-L-Cys///E-C-C///CHEBI:73495///L-alpha-glutamyl-L-cysteinyl-L-cysteine///ECC",null,78148,"CHEBI:73495","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73495","A tripeptide composed of one L-glutamic acid and two L-cysteine units joined by peptide linkages.","C11H19N3O6S2",{"$nulls":3},"InChI=1S/C11H19N3O6S2/c12-5(1-2-8(15)16)9(17)13-6(3-21)10(18)14-7(4-22)11(19)20/h5-7,21-22H,1-4,12H2,(H,13,17)(H,14,18)(H,15,16)(H,19,20)/t5-,6-,7-/m0/s1","MXPBQDFWIMBACQ-ACZMJKKPSA-N",{"$nulls":6},353.071527328,"L-Glu-L-Cys-L-Cys","InChI=1S/C11H19N3O6S2/c12-5(1-2-8(15)16)9(17)13-6(3-21)10(18)14-7(4-22)11(19)20/h5-7,21-22H,1-4,12H2,(H,13,17)(H,14,18)(H,15,16)(H,19,20)","MXPBQDFWIMBACQ-UHFFFAOYSA-N","InChI=1S/C11H19N3O6S2/c12-5(1-2-8(15)16)9(17)13-6(3-21)10(18)14-7(4-22)11(19)20/h5-7,21-22H,1-4,12H2,(H,13,17)(H,14,18)(H,15,16)(H,19,20)/t5-,6-,7-/m0/s1","MXPBQDFWIMBACQ-ACZMJKKPSA-N",0,1,0,10237010,"http://pubchem.ncbi.nlm.nih.gov/compound/10237010","chebi","L-Glu-L-Cys-L-Cys///E-C-C///CHEBI:73495///L-alpha-glutamyl-L-cysteinyl-L-cysteine///ECC",null,2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,7.86]
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[371,7.3095724,1676777.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.209083557128906, 1680.551025390625), (51.118564605712891, 2266.468994140625), (53.805225372314453, 1852.431396484375), (54.495792388916016, 1898.9976806640625), (54.763092041015625, 2118.494140625), (55.055233001708984, 2324.587890625), (57.071041107177734, 2305.608154296875), (62.653888702392578, 2800.060546875), (66.859474182128906, 1870.1226806640625), (67.055206298828125, 8323.4658203125), (70.066322326660156, 3441.69287109375), (76.463180541992188, 2286.76513671875), (76.822761535644531, 2100.170654296875), (81.070854187011719, 2779.054931640625), (88.076828002929688, 2267.963134765625), (95.0863037109375, 2592.251220703125), (104.83450317382812, 2039.96875), (105.25513458251953, 1978.3992919921875), (106.08701324462891, 5613.35107421875), (109.10183715820312, 2764.18017578125), (118.97209167480469, 2251.69775390625), (144.09121704101562, 2432.525146484375), (182.19334411621094, 2176.4560546875), (213.02593994140625, 2190.27685546875), (223.93437194824219, 2386.775634765625), (287.31829833984375, 2486.069091796875), (353.19625854492188, 2716.65771484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KBEFEQMDJBJJLL-OLZOCXBDSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.93620705241e-05,"d":"9.94E-05"},"KBEFEQMDJBJJLL-OLZOCXBDSA-N",59695,{"$nulls":3},"C19H19N3O4",{"$nulls":3},"InChI=1S/C19H19N3O4/c23-17-7-3-6-16-13-8-12(10-22(16)17)9-21(11-13)19(26)20-15-5-2-1-4-14(15)18(24)25/h1-7,12-13H,8-11H2,(H,20,26)(H,24,25)/t12-,13+/m1/s1","KBEFEQMDJBJJLL-OLZOCXBDSA-N",{"$nulls":6},353.137556088,"MLS001139340","InChI=1S/C19H19N3O4/c23-17-7-3-6-16-13-8-12(10-22(16)17)9-21(11-13)19(26)20-15-5-2-1-4-14(15)18(24)25/h1-7,12-13H,8-11H2,(H,20,26)(H,24,25)","KBEFEQMDJBJJLL-UHFFFAOYSA-N","InChI=1S/C19H19N3O4/c23-17-7-3-6-16-13-8-12(10-22(16)17)9-21(11-13)19(26)20-15-5-2-1-4-14(15)18(24)25/h1-7,12-13H,8-11H2,(H,20,26)(H,24,25)/t12-,13+/m1/s1","KBEFEQMDJBJJLL-OLZOCXBDSA-N",0,1,0,1752242,"http://pubchem.ncbi.nlm.nih.gov/compound/1752242","gnps","MLS001139340///CHEMBL1734258///STOCK1N-40791///HMS2267P14///ZINC2095849///SMR000647246///AB00864137-06///2-((1R,5R)-8-oxo-2,3,4,5,6,8-hexahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocine-3-carboxamido)benzoic acid",null,59695,{"$nulls":3},"C19H19N3O4",{"$nulls":3},"InChI=1S/C19H19N3O4/c23-17-7-3-6-16-13-8-12(10-22(16)17)9-21(11-13)19(26)20-15-5-2-1-4-14(15)18(24)25/h1-7,12-13H,8-11H2,(H,20,26)(H,24,25)/t12-,13+/m1/s1","KBEFEQMDJBJJLL-OLZOCXBDSA-N",{"$nulls":6},353.137556088,"MLS001139340","InChI=1S/C19H19N3O4/c23-17-7-3-6-16-13-8-12(10-22(16)17)9-21(11-13)19(26)20-15-5-2-1-4-14(15)18(24)25/h1-7,12-13H,8-11H2,(H,20,26)(H,24,25)","KBEFEQMDJBJJLL-UHFFFAOYSA-N","InChI=1S/C19H19N3O4/c23-17-7-3-6-16-13-8-12(10-22(16)17)9-21(11-13)19(26)20-15-5-2-1-4-14(15)18(24)25/h1-7,12-13H,8-11H2,(H,20,26)(H,24,25)/t12-,13+/m1/s1","KBEFEQMDJBJJLL-OLZOCXBDSA-N",0,1,0,1752242,"http://pubchem.ncbi.nlm.nih.gov/compound/1752242","gnps","MLS001139340///CHEMBL1734258///STOCK1N-40791///HMS2267P14///ZINC2095849///SMR000647246///AB00864137-06///2-((1R,5R)-8-oxo-2,3,4,5,6,8-hexahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocine-3-carboxamido)benzoic acid",null,2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,7.86]
[371,7.3095724,1676777.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.209083557128906, 1680.551025390625), (51.118564605712891, 2266.468994140625), (53.805225372314453, 1852.431396484375), (54.495792388916016, 1898.9976806640625), (54.763092041015625, 2118.494140625), (55.055233001708984, 2324.587890625), (57.071041107177734, 2305.608154296875), (62.653888702392578, 2800.060546875), (66.859474182128906, 1870.1226806640625), (67.055206298828125, 8323.4658203125), (70.066322326660156, 3441.69287109375), (76.463180541992188, 2286.76513671875), (76.822761535644531, 2100.170654296875), (81.070854187011719, 2779.054931640625), (88.076828002929688, 2267.963134765625), (95.0863037109375, 2592.251220703125), (104.83450317382812, 2039.96875), (105.25513458251953, 1978.3992919921875), (106.08701324462891, 5613.35107421875), (109.10183715820312, 2764.18017578125), (118.97209167480469, 2251.69775390625), (144.09121704101562, 2432.525146484375), (182.19334411621094, 2176.4560546875), (213.02593994140625, 2190.27685546875), (223.93437194824219, 2386.775634765625), (287.31829833984375, 2486.069091796875), (353.19625854492188, 2716.65771484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NMODLPTUBQDTMU-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.92339434368E-3,"NMODLPTUBQDTMU-UHFFFAOYSA-N",82038,{"$nulls":3},"C22H24N2O2",{"$nulls":3},"InChI=1S/C22H24N2O2/c1-17(25)23-21-9-7-20(8-10-21)22(26)15-18-11-13-24(14-12-18)16-19-5-3-2-4-6-19/h2-10,15H,11-14,16H2,1H3,(H,23,25)","NMODLPTUBQDTMU-UHFFFAOYSA-N",{"$nulls":6},348.183778008,"SCHEMBL8125595","InChI=1S/C22H24N2O2/c1-17(25)23-21-9-7-20(8-10-21)22(26)15-18-11-13-24(14-12-18)16-19-5-3-2-4-6-19/h2-10,15H,11-14,16H2,1H3,(H,23,25)","NMODLPTUBQDTMU-UHFFFAOYSA-N","InChI=1S/C22H24N2O2/c1-17(25)23-21-9-7-20(8-10-21)22(26)15-18-11-13-24(14-12-18)16-19-5-3-2-4-6-19/h2-10,15H,11-14,16H2,1H3,(H,23,25)","NMODLPTUBQDTMU-UHFFFAOYSA-N",0,1,0,19968892,"http://pubchem.ncbi.nlm.nih.gov/compound/19968892","wikidata","SCHEMBL8125595///NMODLPTUBQDTMU-UHFFFAOYSA-N///N-acetyl-4[(1-benzyl-4-piperidinyliden)acetyl]aniline",null,82038,{"$nulls":3},"C22H24N2O2",{"$nulls":3},"InChI=1S/C22H24N2O2/c1-17(25)23-21-9-7-20(8-10-21)22(26)15-18-11-13-24(14-12-18)16-19-5-3-2-4-6-19/h2-10,15H,11-14,16H2,1H3,(H,23,25)","NMODLPTUBQDTMU-UHFFFAOYSA-N",{"$nulls":6},348.183778008,"SCHEMBL8125595","InChI=1S/C22H24N2O2/c1-17(25)23-21-9-7-20(8-10-21)22(26)15-18-11-13-24(14-12-18)16-19-5-3-2-4-6-19/h2-10,15H,11-14,16H2,1H3,(H,23,25)","NMODLPTUBQDTMU-UHFFFAOYSA-N","InChI=1S/C22H24N2O2/c1-17(25)23-21-9-7-20(8-10-21)22(26)15-18-11-13-24(14-12-18)16-19-5-3-2-4-6-19/h2-10,15H,11-14,16H2,1H3,(H,23,25)","NMODLPTUBQDTMU-UHFFFAOYSA-N",0,1,0,19968892,"http://pubchem.ncbi.nlm.nih.gov/compound/19968892","wikidata","SCHEMBL8125595///NMODLPTUBQDTMU-UHFFFAOYSA-N///N-acetyl-4[(1-benzyl-4-piperidinyliden)acetyl]aniline",null,898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,4.47]
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169339.859375), (356.07135009765625, 27160.662109375), (370.35232543945312, 3528.45166015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZZMNWJVJUKMZJY-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":7.37197653203e-05,"d":"7.37E-05"},"ZZMNWJVJUKMZJY-UHFFFAOYSA-N",158327,{"$nulls":3},"C20H18O7","HMDB34119","http://www.hmdb.ca/metabolites/HMDB34119",null,"InChI=1S/C20H18O7/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)27-12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2","ZZMNWJVJUKMZJY-UHFFFAOYSA-N",{"$nulls":6},370.105252916,"(+)-sesamolin","InChI=1S/C20H18O7/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)27-12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2","ZZMNWJVJUKMZJY-UHFFFAOYSA-N","InChI=1S/C20H18O7/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)27-12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2","ZZMNWJVJUKMZJY-UHFFFAOYSA-N",0,1,0,585998,"http://pubchem.ncbi.nlm.nih.gov/compound/585998","hmdb","(+)-sesamolin///tetrahydro-1-[3,4-(methylenedioxy)phenoxy]-4-[3,4-(methylenedioxy)phenyl]-1h,3h-furo[3,4-c]furan///5-[(1S,3aR,4R,6aR)-4-(1,3-Benzodioxol-5-yloxy)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-1,3-benzodioxole///AC1LBNZK///SCHEMBL163697///CTK5J7838///ZZMNWJVJUKMZJY-UHFFFAOYSA-N///BT000619///HE348666///1H,3H-Furo[3,4-c]furan, 1,3-benzodioxole deriv.///5-[4-(1,3-Benzodioxol-5-yloxy)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-1,3-benzodioxole///5-[4-(2H-1,3-benzodioxol-5-yloxy)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole///1,3-Benzodioxole, 5-[(1S,3aR,4R,6aR)-4-(1,3-benzodioxol-5-yloxy)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-///1,3-Benzodioxole, 5-[4-(1,3-benzodioxol-5-yloxy)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-, (1S,3aR,4R,6aR)-///1,3-Benzodioxole, 5-[4-(1,3-benzodioxol-5-yloxy)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-, [1S-(1.alpha.,3a.alpha.,4.alpha.,6a.alpha.)]-///1H,3H-Furo[3,4-c]furan, tetrahydro-1-[3,4-(methylenedioxy)phenoxy]-4-[3,4-(methylenedioxy)phenyl]-, (1R,3aR,4S,6aR)-///2-(3,4-Methylenedioxyphenoxy)-6-(3,4-methylenedioxyphenyl)-cis-3,7-dioxabicyclo[3.3.0]octane///5-(((1R,3aR,4S,6aR)-4-(Benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan-1-yl)oxy)benzo[d][1,3]dioxole///5-[[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-1,3-benzodioxole",null,158327,{"$nulls":3},"C20H18O7","HMDB34119","http://www.hmdb.ca/metabolites/HMDB34119",null,"InChI=1S/C20H18O7/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)27-12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2","ZZMNWJVJUKMZJY-UHFFFAOYSA-N",{"$nulls":6},370.105252916,"(+)-sesamolin","InChI=1S/C20H18O7/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)27-12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2","ZZMNWJVJUKMZJY-UHFFFAOYSA-N","InChI=1S/C20H18O7/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)27-12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2","ZZMNWJVJUKMZJY-UHFFFAOYSA-N",0,1,0,585998,"http://pubchem.ncbi.nlm.nih.gov/compound/585998","hmdb","(+)-sesamolin///tetrahydro-1-[3,4-(methylenedioxy)phenoxy]-4-[3,4-(methylenedioxy)phenyl]-1h,3h-furo[3,4-c]furan///5-[(1S,3aR,4R,6aR)-4-(1,3-Benzodioxol-5-yloxy)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-1,3-benzodioxole///AC1LBNZK///SCHEMBL163697///CTK5J7838///ZZMNWJVJUKMZJY-UHFFFAOYSA-N///BT000619///HE348666///1H,3H-Furo[3,4-c]furan, 1,3-benzodioxole deriv.///5-[4-(1,3-Benzodioxol-5-yloxy)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-1,3-benzodioxole///5-[4-(2H-1,3-benzodioxol-5-yloxy)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole///1,3-Benzodioxole, 5-[(1S,3aR,4R,6aR)-4-(1,3-benzodioxol-5-yloxy)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-///1,3-Benzodioxole, 5-[4-(1,3-benzodioxol-5-yloxy)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-, (1S,3aR,4R,6aR)-///1,3-Benzodioxole, 5-[4-(1,3-benzodioxol-5-yloxy)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-, [1S-(1.alpha.,3a.alpha.,4.alpha.,6a.alpha.)]-///1H,3H-Furo[3,4-c]furan, tetrahydro-1-[3,4-(methylenedioxy)phenoxy]-4-[3,4-(methylenedioxy)phenyl]-, (1R,3aR,4S,6aR)-///2-(3,4-Methylenedioxyphenoxy)-6-(3,4-methylenedioxyphenyl)-cis-3,7-dioxabicyclo[3.3.0]octane///5-(((1R,3aR,4S,6aR)-4-(Benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan-1-yl)oxy)benzo[d][1,3]dioxole///5-[[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-1,3-benzodioxole",null,2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,7.86]
[371,7.8814676,1715138.125,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.552028656005859, 2322.772216796875), (61.011337280273438, 9170.474609375), (62.9906005859375, 11871.5751953125), (70.578643798828125, 2127.518798828125), (73.047798156738281, 93088.390625), (75.0269775390625, 4205.7724609375), (79.021827697753906, 12079.8525390625), (81.001052856445312, 9554.6005859375), (91.058204650878906, 388253.40625), (93.037261962890625, 11768.8037109375), (95.016777038574219, 3717.54150390625), (96.995765686035156, 9550.4873046875), (114.07405090332031, 30983.134765625), (149.04525756835938, 5282.30029296875), (167.05624389648438, 14406.9248046875), (169.0352783203125, 19092.6484375), (175.46250915527344, 2349.75390625), (206.83580017089844, 2547.05419921875), (225.0435791015625, 10340.13671875), (240.94866943359375, 3600.72900390625), (266.99966430664062, 27263.37890625), (268.97933959960938, 124303.28125), (269.98028564453125, 9537.109375), (270.95855712890625, 5473.435546875), (283.031494140625, 21512.81640625), (284.97845458984375, 5364.23876953125), (285.01046752929688, 129156.8359375), (286.01092529296875, 15001.9716796875), (299.06307983398438, 19021.01953125), (303.01953125, 18852.84375), (339.03988647460938, 3540.717529296875), (355.071044921875, 129460.96875), (356.07131958007812, 23090.423828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JAVCTDZUTOKGRG-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00866803075882,"JAVCTDZUTOKGRG-UHFFFAOYSA-N",53044,"CHEBI:107484","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:107484",null,"C16H14N6O5",{"$nulls":3},"InChI=1S/C16H14N6O5/c1-8-5-9(2)12(22(24)25)6-11(8)13-4-3-10(26-13)7-18-19-16(23)14-15(17)21-27-20-14/h3-7H,1-2H3,(H2,17,21)(H,19,23)","JAVCTDZUTOKGRG-UHFFFAOYSA-N",{"$nulls":6},370.102567548,"AC1MJQMQ","InChI=1S/C16H14N6O5/c1-8-5-9(2)12(22(24)25)6-11(8)13-4-3-10(26-13)7-18-19-16(23)14-15(17)21-27-20-14/h3-7H,1-2H3,(H2,17,21)(H,19,23)","JAVCTDZUTOKGRG-UHFFFAOYSA-N","InChI=1S/C16H14N6O5/c1-8-5-9(2)12(22(24)25)6-11(8)13-4-3-10(26-13)7-18-19-16(23)14-15(17)21-27-20-14/h3-7H,1-2H3,(H2,17,21)(H,19,23)","JAVCTDZUTOKGRG-UHFFFAOYSA-N",0,1,0,3096244,"http://pubchem.ncbi.nlm.nih.gov/compound/3096244","chebi","AC1MJQMQ///HMS2177K14///4-amino-N-[[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide",null,53044,"CHEBI:107484","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:107484",null,"C16H14N6O5",{"$nulls":3},"InChI=1S/C16H14N6O5/c1-8-5-9(2)12(22(24)25)6-11(8)13-4-3-10(26-13)7-18-19-16(23)14-15(17)21-27-20-14/h3-7H,1-2H3,(H2,17,21)(H,19,23)","JAVCTDZUTOKGRG-UHFFFAOYSA-N",{"$nulls":6},370.102567548,"AC1MJQMQ","InChI=1S/C16H14N6O5/c1-8-5-9(2)12(22(24)25)6-11(8)13-4-3-10(26-13)7-18-19-16(23)14-15(17)21-27-20-14/h3-7H,1-2H3,(H2,17,21)(H,19,23)","JAVCTDZUTOKGRG-UHFFFAOYSA-N","InChI=1S/C16H14N6O5/c1-8-5-9(2)12(22(24)25)6-11(8)13-4-3-10(26-13)7-18-19-16(23)14-15(17)21-27-20-14/h3-7H,1-2H3,(H2,17,21)(H,19,23)","JAVCTDZUTOKGRG-UHFFFAOYSA-N",0,1,0,3096244,"http://pubchem.ncbi.nlm.nih.gov/compound/3096244","chebi","AC1MJQMQ///HMS2177K14///4-amino-N-[[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide",null,898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,4.47]
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0.00054857990946]",0.000287970279677,"KSMBCWURLSZHNG-UHFFFAOYSA-N",64044,"CHEBI:116884","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:116884",null,"C17H26N2O5S",{"$nulls":3},"InChI=1S/C17H26N2O5S/c1-13(2)6-7-18-17(20)14-4-5-15(23-3)16(12-14)25(21,22)19-8-10-24-11-9-19/h4-5,12-13H,6-11H2,1-3H3,(H,18,20)","KSMBCWURLSZHNG-UHFFFAOYSA-N",{"$nulls":6},370.156242932,"STK293693","InChI=1S/C17H26N2O5S/c1-13(2)6-7-18-17(20)14-4-5-15(23-3)16(12-14)25(21,22)19-8-10-24-11-9-19/h4-5,12-13H,6-11H2,1-3H3,(H,18,20)","KSMBCWURLSZHNG-UHFFFAOYSA-N","InChI=1S/C17H26N2O5S/c1-13(2)6-7-18-17(20)14-4-5-15(23-3)16(12-14)25(21,22)19-8-10-24-11-9-19/h4-5,12-13H,6-11H2,1-3H3,(H,18,20)","KSMBCWURLSZHNG-UHFFFAOYSA-N",0,1,0,2083498,"http://pubchem.ncbi.nlm.nih.gov/compound/2083498","chebi","STK293693///SMR000064051///ZINC02621611///AC1M0U8B///MLS000058386///MLS000881151///CHEMBL1877902///HMS2392K21///ZINC2621611///AKOS000427835///MCULE-8646451219///T5261451///4-methoxy-N-(3-methylbutyl)-3-morpholin-4-ylsulfonylbenzamide///4-methoxy-N-(3-methylbutyl)-3-(morpholin-4-ylsulfonyl)benzamide",null,64044,"CHEBI:116884","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:116884",null,"C17H26N2O5S",{"$nulls":3},"InChI=1S/C17H26N2O5S/c1-13(2)6-7-18-17(20)14-4-5-15(23-3)16(12-14)25(21,22)19-8-10-24-11-9-19/h4-5,12-13H,6-11H2,1-3H3,(H,18,20)","KSMBCWURLSZHNG-UHFFFAOYSA-N",{"$nulls":6},370.156242932,"STK293693","InChI=1S/C17H26N2O5S/c1-13(2)6-7-18-17(20)14-4-5-15(23-3)16(12-14)25(21,22)19-8-10-24-11-9-19/h4-5,12-13H,6-11H2,1-3H3,(H,18,20)","KSMBCWURLSZHNG-UHFFFAOYSA-N","InChI=1S/C17H26N2O5S/c1-13(2)6-7-18-17(20)14-4-5-15(23-3)16(12-14)25(21,22)19-8-10-24-11-9-19/h4-5,12-13H,6-11H2,1-3H3,(H,18,20)","KSMBCWURLSZHNG-UHFFFAOYSA-N",0,1,0,2083498,"http://pubchem.ncbi.nlm.nih.gov/compound/2083498","chebi","STK293693///SMR000064051///ZINC02621611///AC1M0U8B///MLS000058386///MLS000881151///CHEMBL1877902///HMS2392K21///ZINC2621611///AKOS000427835///MCULE-8646451219///T5261451///4-methoxy-N-(3-methylbutyl)-3-morpholin-4-ylsulfonylbenzamide///4-methoxy-N-(3-methylbutyl)-3-(morpholin-4-ylsulfonyl)benzamide",null,898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,4.47]
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(295.10964965820312, 6301.5205078125), (297.12457275390625, 54069.859375), (316.13372802734375, 4961.7138671875), (329.16952514648438, 4182.14453125), (370.122314453125, 6510.44140625), (370.16680908203125, 5492.1904296875), (370.29730224609375, 30909.005859375), (371.11306762695312, 9284.900390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GPTFURBXHJWNHR-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000228877002545,"GPTFURBXHJWNHR-UHFFFAOYSA-N",37054,"CHEBI:16415","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16415","A dibenzazecine alkaloid isolated from Fumaria vaillantii.","C20H19NO5","HMDB03920","http://www.hmdb.ca/metabolites/HMDB03920",null,"InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3","GPTFURBXHJWNHR-UHFFFAOYSA-N",null,"C05189","http://www.genome.jp/dbget-bin/www_bget?C05189",null,null,"PROTOPINE",353.126322708,"protopine","InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3","GPTFURBXHJWNHR-UHFFFAOYSA-N","InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3","GPTFURBXHJWNHR-UHFFFAOYSA-N",0,1,0,4970,"http://pubchem.ncbi.nlm.nih.gov/compound/4970","enzo///chebi///wikidata///metacyc///hmdb","protopine///Fumarine///Biflorine///Corydinine///Macleyine///130-86-9///Protopin///Hypercorine///7,13a-Secoberbin-13a-one, 7-methyl-2,3:9,10-bis(methylenedioxy)-///CHEMBL453019///CHEBI:16415///HSDB 3527///EINECS 204-999-6///4,6,7,14-Tetrahydro-5-methyl-bis(1,3)benzodioxolo(4,5-c-5',6'-g)azecin-13(5H)-one///AI3-62909///7-Methyl-2,3:9,10-bis(methylenedioxy)-7,13a-secoberbin-13a-one///7-methyl-6,8,9,16-tetrahydrobis[1,3]benzodioxolo[4,5-c:5',6'-g]azecin-15(7H)-one///7-Methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4',5':5,6]benzo[1,2-c][1,3]dioxolo[5',4':4,5]benzo[1,2-g]azecin-15(16H)-one///Bis(1,3)benzodioxolo(4,5-C:5',6'-g)azecin-13(5H)-one, 4,6,7,14-tetrahydro-5-methyl-///Bis[1,3]benzodioxolo[4,5-c:5',6'-g]azecin-13(5H)-one, 4,6,7,14-tetrahydro-5-methyl-///Alk-3///AC1L1JBU///AC1Q6P8Z///UNII-UIW569HT35///Oprea1_718853///Oprea1_722246///SCHEMBL178013///EBD761///UIW569HT35///STOCK1N-10749///6164-47-2 (hydrochloride)///ACon1_001550///HMDB03920///GPTFURBXHJWNHR-UHFFFAOYSA-N///HMS3428D22///HY-N0793///TNP00339///AR-1H3772///CCG-36008///HSCI1_000268///ZINC20111233///AKOS000278163///CS-4249///MCULE-3488414657///NCGC00017389-01///NCGC00017389-02///NCGC00142402-01///AJ-76052///AK-57484///AN-43662///BT000577///PL006924///ST036759///AB0150913///LS-144706///FT-0674127///W1170///C05189///W-2050///I07-0150///BRD-K83302049-001-01-6///BRD-K83302049-003-01-2///2D13E16B-20F9-4670-AD3E-02EE26A53C9C///7-methyl-2,3:9,10-bis[methylenebis(oxy)]-7,13a-secoberbin-13a-one///4,6,7,14-Tetrahydro-5-methyl-bis[1,3]benzodioxolo[4,5-c-5',6'-g] azecin-13(5H)-one///4,6,7,14-Tetrahydro-5-methyl-bis[1,3]benzodioxolo[4,5-c-5,6-g]azecin-13(5H)-one///4,6,7,14-Tetrahydro-5-methyl-bis[1,3]benzodioxolo[4,5-c:5',6'-g]azecin-13(5H)-one///7-Methyl-6,8,9,16-tetrahydrodi[1,3]benzodioxolo[4,5-c:5,6-g]azecin-15(7H)-one #///Bis(1,3)benzodioxolo(4,5-c:5',6'-g)azecin-13(5H)-one,4,6,7,14-tetrahydro-5-methyl-///15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.0;{4,12}.0;{6,10}.0;{18,22}]tetracosa-1(24),4(12),5,10,17,22-hexaen-3-one///15-METHYL-7,9,19,21-TETRAOXA-15-AZAPENTACYCLO[15.7.0.0?,(1)(2).0?,(1)?.0(1)?,(2)(2)]TETRACOSA-1(17),4,6(10),11,18(22),23-HEXAEN-3-ONE///7-methyl-4H,6H,8H,9H,12H,16H-1,3-dioxoleno[4''',5'''-3'',4'']benzo[1'',2''-8', 9']azecino[5',4'-2,1]benzo[4,5-d]1,3-dioxolan-15-one///7-Methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4',5':5,6]benzo[1,2-c][1,3]dioxolo[5',4':4,5]benzo[1,2-g]azecin-///7-methyl-6,8,9,16-tetrahydro-[1,3]dioxolo[4',5':5,6]benzo[1,2-c][1,3]dioxolo[5',4':4,5]benzo[1,2-g]azecin-15(7H)-one",null,37054,"CHEBI:16415","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16415","A dibenzazecine alkaloid isolated from Fumaria vaillantii.","C20H19NO5","HMDB03920","http://www.hmdb.ca/metabolites/HMDB03920",null,"InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3","GPTFURBXHJWNHR-UHFFFAOYSA-N",null,"C05189","http://www.genome.jp/dbget-bin/www_bget?C05189",null,null,"PROTOPINE",353.126322708,"protopine","InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3","GPTFURBXHJWNHR-UHFFFAOYSA-N","InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3","GPTFURBXHJWNHR-UHFFFAOYSA-N",0,1,0,4970,"http://pubchem.ncbi.nlm.nih.gov/compound/4970","enzo///chebi///wikidata///metacyc///hmdb","protopine///Fumarine///Biflorine///Corydinine///Macleyine///130-86-9///Protopin///Hypercorine///7,13a-Secoberbin-13a-one, 7-methyl-2,3:9,10-bis(methylenedioxy)-///CHEMBL453019///CHEBI:16415///HSDB 3527///EINECS 204-999-6///4,6,7,14-Tetrahydro-5-methyl-bis(1,3)benzodioxolo(4,5-c-5',6'-g)azecin-13(5H)-one///AI3-62909///7-Methyl-2,3:9,10-bis(methylenedioxy)-7,13a-secoberbin-13a-one///7-methyl-6,8,9,16-tetrahydrobis[1,3]benzodioxolo[4,5-c:5',6'-g]azecin-15(7H)-one///7-Methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4',5':5,6]benzo[1,2-c][1,3]dioxolo[5',4':4,5]benzo[1,2-g]azecin-15(16H)-one///Bis(1,3)benzodioxolo(4,5-C:5',6'-g)azecin-13(5H)-one, 4,6,7,14-tetrahydro-5-methyl-///Bis[1,3]benzodioxolo[4,5-c:5',6'-g]azecin-13(5H)-one, 4,6,7,14-tetrahydro-5-methyl-///Alk-3///AC1L1JBU///AC1Q6P8Z///UNII-UIW569HT35///Oprea1_718853///Oprea1_722246///SCHEMBL178013///EBD761///UIW569HT35///STOCK1N-10749///6164-47-2 (hydrochloride)///ACon1_001550///HMDB03920///GPTFURBXHJWNHR-UHFFFAOYSA-N///HMS3428D22///HY-N0793///TNP00339///AR-1H3772///CCG-36008///HSCI1_000268///ZINC20111233///AKOS000278163///CS-4249///MCULE-3488414657///NCGC00017389-01///NCGC00017389-02///NCGC00142402-01///AJ-76052///AK-57484///AN-43662///BT000577///PL006924///ST036759///AB0150913///LS-144706///FT-0674127///W1170///C05189///W-2050///I07-0150///BRD-K83302049-001-01-6///BRD-K83302049-003-01-2///2D13E16B-20F9-4670-AD3E-02EE26A53C9C///7-methyl-2,3:9,10-bis[methylenebis(oxy)]-7,13a-secoberbin-13a-one///4,6,7,14-Tetrahydro-5-methyl-bis[1,3]benzodioxolo[4,5-c-5',6'-g] azecin-13(5H)-one///4,6,7,14-Tetrahydro-5-methyl-bis[1,3]benzodioxolo[4,5-c-5,6-g]azecin-13(5H)-one///4,6,7,14-Tetrahydro-5-methyl-bis[1,3]benzodioxolo[4,5-c:5',6'-g]azecin-13(5H)-one///7-Methyl-6,8,9,16-tetrahydrodi[1,3]benzodioxolo[4,5-c:5,6-g]azecin-15(7H)-one #///Bis(1,3)benzodioxolo(4,5-c:5',6'-g)azecin-13(5H)-one,4,6,7,14-tetrahydro-5-methyl-///15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.0;{4,12}.0;{6,10}.0;{18,22}]tetracosa-1(24),4(12),5,10,17,22-hexaen-3-one///15-METHYL-7,9,19,21-TETRAOXA-15-AZAPENTACYCLO[15.7.0.0?,(1)(2).0?,(1)?.0(1)?,(2)(2)]TETRACOSA-1(17),4,6(10),11,18(22),23-HEXAEN-3-ONE///7-methyl-4H,6H,8H,9H,12H,16H-1,3-dioxoleno[4''',5'''-3'',4'']benzo[1'',2''-8', 9']azecino[5',4'-2,1]benzo[4,5-d]1,3-dioxolan-15-one///7-Methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4',5':5,6]benzo[1,2-c][1,3]dioxolo[5',4':4,5]benzo[1,2-g]azecin-///7-methyl-6,8,9,16-tetrahydro-[1,3]dioxolo[4',5':5,6]benzo[1,2-c][1,3]dioxolo[5',4':4,5]benzo[1,2-g]azecin-15(7H)-one",null,2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,7.86]
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acid 3-cyclopropylamide 4''-cyclopropylmethyl-amide///N(3)-cyclopropyl-N(4')-(cyclopropylmethyl)-6-methyl[1,1'-biphenyl]-3,4'-dicarboxamide///N~3~-cyclopropyl-N~4~''-(cyclopropylmethyl)-6-methylbiphenyl-3,4''-dicarboxamide///N3-cyclopropyl-N4''-(cyclopropylmethyl)-6-methylbiphenyl-3,4''-dicarboxamide///N3-Cyclopropyl-N4'-cyclopropylmethyl-6-methyl-1,1'-biphenyl-3,4'-dicarboxamide///515134-70-0///GK5",null,10823,"CHEBI:90527","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90527","A dicarboxylic acid diamide obtained by condensation of the 3- and 4'-carboxy groups of 6-methyl[1,1'-biphenyl]-3,4'-dicarboxylic acid with cyclpropylamine and cyclpropylmethylamine respectively.","C22H24N2O2",{"$nulls":3},"InChI=1S/C22H24N2O2/c1-14-2-5-18(22(26)24-19-10-11-19)12-20(14)16-6-8-17(9-7-16)21(25)23-13-15-3-4-15/h2,5-9,12,15,19H,3-4,10-11,13H2,1H3,(H,23,25)(H,24,26)","BOPSUAHGQHFKGG-UHFFFAOYSA-N",{"$nulls":6},348.183778008,"CHEMBL478649","InChI=1S/C22H24N2O2/c1-14-2-5-18(22(26)24-19-10-11-19)12-20(14)16-6-8-17(9-7-16)21(25)23-13-15-3-4-15/h2,5-9,12,15,19H,3-4,10-11,13H2,1H3,(H,23,25)(H,24,26)","BOPSUAHGQHFKGG-UHFFFAOYSA-N","InChI=1S/C22H24N2O2/c1-14-2-5-18(22(26)24-19-10-11-19)12-20(14)16-6-8-17(9-7-16)21(25)23-13-15-3-4-15/h2,5-9,12,15,19H,3-4,10-11,13H2,1H3,(H,23,25)(H,24,26)","BOPSUAHGQHFKGG-UHFFFAOYSA-N",0,1,0,24856363,"http://pubchem.ncbi.nlm.nih.gov/compound/24856363","chebi","CHEMBL478649///CHEBI:90527///N~3~-Cyclopropyl-N~4~'-(Cyclopropylmethyl)-6-Methylbiphenyl-3,4'-Dicarboxamide///SCHEMBL6744546///BOPSUAHGQHFKGG-UHFFFAOYSA-N///ZINC3961852///BDBM50263093///DB07835///KB-63694///N-cyclopropyl-3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylbenzamide///[1,1'-Biphenyl]-3,4'-dicarboxamide,N3-cyclopropyl-N4'-(cyclopropylmethyl)-6-methyl-///6-Methyl-biphenyl-3,4''-dicarboxylic acid 3-cyclopropylamide 4''-cyclopropylmethyl-amide///N(3)-cyclopropyl-N(4')-(cyclopropylmethyl)-6-methyl[1,1'-biphenyl]-3,4'-dicarboxamide///N~3~-cyclopropyl-N~4~''-(cyclopropylmethyl)-6-methylbiphenyl-3,4''-dicarboxamide///N3-cyclopropyl-N4''-(cyclopropylmethyl)-6-methylbiphenyl-3,4''-dicarboxamide///N3-Cyclopropyl-N4'-cyclopropylmethyl-6-methyl-1,1'-biphenyl-3,4'-dicarboxamide///515134-70-0///GK5",null,2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,7.86]
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It is a non-sedating antihistamine used for treatment of hayfever, urticaria, and rhinitis.","C22H24N2O2",{"$nulls":3},"InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13+","PWACSDKDOHSSQD-IUTFFREVSA-N",{"$nulls":6},348.183778008,"ACRIVASTINE","InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)","PWACSDKDOHSSQD-UHFFFAOYSA-N","InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13+","PWACSDKDOHSSQD-IUTFFREVSA-N",0,1,0,5284514,"http://pubchem.ncbi.nlm.nih.gov/compound/5284514","chebi///wikidata","ACRIVASTINE///Acrivastin///Semprex///87848-99-5///Acrivastina///Acrivastinum///BW-825C///Acrivastinum [Latin]///Acrivastina [Spanish]///BW A825C///BW 825C///UNII-A20F9XAI7W///C22H24N2O2///AC1NR4LM///Acrivastine (USAN/INN)///AC1Q5T9P///CHEMBL1224///BIDD:GT0209///Acrivastine [USAN:INN:BAN]///CHEBI:83168///AC-912///AKOS005067182///2-Propenoic acid, 3-(6-(1-(4-methylphenyl)-3-(1-pyrrolidinyl)-1-propenyl)-2-pyridinyl)-, (E,E)-///NCGC00182053-02///LS-178016///(E)-6-((E)-3-(1-Pyrrolidinyl-1-p-tolylpropenyl)-2-pyridinacrylsaeure///(E)-6-((E)-3-(1-Pyrrolidinyl)-1-p-tolylpropenyl)-2-pyridineacrylic acid///D02760///I14-8671///3-{6-[1-(4-methylphenyl)-3-(pyrrolidin-1-yl)prop-1-en-1-yl]pyridin-2-yl}prop-2-enoic acid///( E,E )-3-[6-[1-(4-methylphenyl)-3-(1-pyrrolidinyl)-1-propenyl]-2-pyridinyl]-2-propenoic acid///(2E)-3-{6-[(1E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-en-1-yl]pyridin-2-yl}prop-2-enoic acid///(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridin-2-yl]prop-2-enoic acid///BW825C///2-Propenoic acid, 3-[6-[1-(4-methylphenyl)-3-(1-pyrrolidinyl)-1-propenyl]-2-pyridinyl]-, (E,E)-///CID5284514///DSSTox_CID_2555///SCHEMBL4702///A20F9XAI7W///DSSTox_RID_76625///DSSTox_GSID_22555///MLS006010115///BW 0270C///ZINC3776633///Tox21_113015///DAP001343///E)- (9CI)///KM2560///CS-O-00802///DB09488",null,97225,"CHEBI:83168","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83168","A member of the class of pyridines that is (pyridin-2-yl)acrylic acid substituted at position 6 by a [(1E)-1-(4-methylphenyl)-3-(pyrrolidin-1-yl)prop-1-en-1-yl group. It is a non-sedating antihistamine used for treatment of hayfever, urticaria, and rhinitis.","C22H24N2O2",{"$nulls":3},"InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13+","PWACSDKDOHSSQD-IUTFFREVSA-N",{"$nulls":6},348.183778008,"ACRIVASTINE","InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)","PWACSDKDOHSSQD-UHFFFAOYSA-N","InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13+","PWACSDKDOHSSQD-IUTFFREVSA-N",0,1,0,5284514,"http://pubchem.ncbi.nlm.nih.gov/compound/5284514","chebi///wikidata","ACRIVASTINE///Acrivastin///Semprex///87848-99-5///Acrivastina///Acrivastinum///BW-825C///Acrivastinum [Latin]///Acrivastina [Spanish]///BW A825C///BW 825C///UNII-A20F9XAI7W///C22H24N2O2///AC1NR4LM///Acrivastine (USAN/INN)///AC1Q5T9P///CHEMBL1224///BIDD:GT0209///Acrivastine [USAN:INN:BAN]///CHEBI:83168///AC-912///AKOS005067182///2-Propenoic acid, 3-(6-(1-(4-methylphenyl)-3-(1-pyrrolidinyl)-1-propenyl)-2-pyridinyl)-, (E,E)-///NCGC00182053-02///LS-178016///(E)-6-((E)-3-(1-Pyrrolidinyl-1-p-tolylpropenyl)-2-pyridinacrylsaeure///(E)-6-((E)-3-(1-Pyrrolidinyl)-1-p-tolylpropenyl)-2-pyridineacrylic acid///D02760///I14-8671///3-{6-[1-(4-methylphenyl)-3-(pyrrolidin-1-yl)prop-1-en-1-yl]pyridin-2-yl}prop-2-enoic acid///( E,E )-3-[6-[1-(4-methylphenyl)-3-(1-pyrrolidinyl)-1-propenyl]-2-pyridinyl]-2-propenoic acid///(2E)-3-{6-[(1E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-en-1-yl]pyridin-2-yl}prop-2-enoic acid///(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridin-2-yl]prop-2-enoic acid///BW825C///2-Propenoic acid, 3-[6-[1-(4-methylphenyl)-3-(1-pyrrolidinyl)-1-propenyl]-2-pyridinyl]-, (E,E)-///CID5284514///DSSTox_CID_2555///SCHEMBL4702///A20F9XAI7W///DSSTox_RID_76625///DSSTox_GSID_22555///MLS006010115///BW 0270C///ZINC3776633///Tox21_113015///DAP001343///E)- (9CI)///KM2560///CS-O-00802///DB09488",null,2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,7.86]
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Unlike enalapril, enalaprilat is not absorbed by mouth but is administered by intravenous injection.///Enalapril in which the ethyl ester group has been hydrolysed to the corresponding carboxylic acid. Enalaprilat is an angiotensin-converting enzyme (ACE) inhibitor and is used (often in the form of its prodrug, enalapril) in the treatment of hypertension and heart failure, for reduction of proteinuria and renal disease in patients with nephropathies, and for the prevention of stroke, myocardial infarction, and cardiac death in high-risk patients. Unlike enalapril, enalaprilat is not absorbed by mouth but is given by intravenous injection, usually as the dihydrate.","C18H24N2O5","HMDB41886","http://www.hmdb.ca/metabolites/HMDB41886",null,"InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1","LZFZMUMEGBBDTC-QEJZJMRPSA-N",null,"C11720","http://www.genome.jp/dbget-bin/www_bget?C11720",{"$nulls":3},348.168521868,"Enalaprilat","InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)","LZFZMUMEGBBDTC-UHFFFAOYSA-N","InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1","LZFZMUMEGBBDTC-QEJZJMRPSA-N",0,1,0,5462501,"http://pubchem.ncbi.nlm.nih.gov/compound/5462501","gnps///chebi///hmdb","Enalaprilat///Enalaprilate///76420-72-9///Enalapril acid///Enalaprilat anhydrous///Enalaprilatum///Enalapril diacid///UNII-Q508Q118JM///CHEBI:4786///LZFZMUMEGBBDTC-QEJZJMRPSA-N///Q508Q118JM///N-[(1S)-1-carboxy-3-phenylpropyl]-L-alanyl-L-proline///84680-54-6///S1657_Selleck///AC1NUWEA///CHEMBL577///ENALAPRILAT INHIBITOR///MLS000759476///MLS001424138///BIDD:GT0752///(S)-1-((S)-2-(((S)-1-Carboxy-3-phenylpropyl)amino)propanoyl)pyrrolidine-2-carboxylic acid///(2S)-1-[(2S)-2-[[(2S)-1-hydroxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid///EAL///HMS2051H16///HMS2089P04///SBB065733///1-((2S)-2-{[(1S)-1-CARBOXY-3-PHENYLPROPYL]AMINO}PROPANOYL)-L-PROLINE///NCGC00164593-01///CPD000466359///SAM001246684///SMR000466359///LS-187219///L-Proline, N-((1S)-1-carboxy-3-phenylpropyl)-L-alanyl-///L-Proline, N-[(1S)-1-carboxy-3-phenylpropyl]-L-alanyl-///C11720///Enalaprilat [INN]///MK 422///enalaprilat [Spanish]///MK 421 diacid///Enalaprilate [French]///Enalaprilatum [Latin]///enalaprilat (anhydrous)///SCHEMBL37289///GTPL6332///HMS2232B19///HMS3263O13///Pharmakon1600-01503833///(2S)-1-[(2S)-2-[[(1S)-1-CARBOXY-3-PHENYL-PROPYL]AMINO]PROPANOYL]PYRROLIDINE-2-CARBOXYLIC ACID///84680-54-6 (Parent)///ZINC3812851",null,72186,"CHEBI:59877///CHEBI:4786","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59877///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:4786","The dihydrate form of enalaprilat, an angiotensin-converting enzyme (ACE) inhibitor that is used (often in the form of its prodrug, enalapril) in the treatment of hypertension and heart failure, for reduction of proteinuria and renal disease in patients with nephropathies, and for the prevention of stroke, myocardial infarction, and cardiac death in high-risk patients. Unlike enalapril, enalaprilat is not absorbed by mouth but is administered by intravenous injection.///Enalapril in which the ethyl ester group has been hydrolysed to the corresponding carboxylic acid. Enalaprilat is an angiotensin-converting enzyme (ACE) inhibitor and is used (often in the form of its prodrug, enalapril) in the treatment of hypertension and heart failure, for reduction of proteinuria and renal disease in patients with nephropathies, and for the prevention of stroke, myocardial infarction, and cardiac death in high-risk patients. Unlike enalapril, enalaprilat is not absorbed by mouth but is given by intravenous injection, usually as the dihydrate.","C18H24N2O5","HMDB41886","http://www.hmdb.ca/metabolites/HMDB41886",null,"InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1","LZFZMUMEGBBDTC-QEJZJMRPSA-N",null,"C11720","http://www.genome.jp/dbget-bin/www_bget?C11720",{"$nulls":3},348.168521868,"Enalaprilat","InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)","LZFZMUMEGBBDTC-UHFFFAOYSA-N","InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1","LZFZMUMEGBBDTC-QEJZJMRPSA-N",0,1,0,5462501,"http://pubchem.ncbi.nlm.nih.gov/compound/5462501","gnps///chebi///hmdb","Enalaprilat///Enalaprilate///76420-72-9///Enalapril acid///Enalaprilat anhydrous///Enalaprilatum///Enalapril diacid///UNII-Q508Q118JM///CHEBI:4786///LZFZMUMEGBBDTC-QEJZJMRPSA-N///Q508Q118JM///N-[(1S)-1-carboxy-3-phenylpropyl]-L-alanyl-L-proline///84680-54-6///S1657_Selleck///AC1NUWEA///CHEMBL577///ENALAPRILAT INHIBITOR///MLS000759476///MLS001424138///BIDD:GT0752///(S)-1-((S)-2-(((S)-1-Carboxy-3-phenylpropyl)amino)propanoyl)pyrrolidine-2-carboxylic acid///(2S)-1-[(2S)-2-[[(2S)-1-hydroxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid///EAL///HMS2051H16///HMS2089P04///SBB065733///1-((2S)-2-{[(1S)-1-CARBOXY-3-PHENYLPROPYL]AMINO}PROPANOYL)-L-PROLINE///NCGC00164593-01///CPD000466359///SAM001246684///SMR000466359///LS-187219///L-Proline, N-((1S)-1-carboxy-3-phenylpropyl)-L-alanyl-///L-Proline, N-[(1S)-1-carboxy-3-phenylpropyl]-L-alanyl-///C11720///Enalaprilat [INN]///MK 422///enalaprilat [Spanish]///MK 421 diacid///Enalaprilate [French]///Enalaprilatum [Latin]///enalaprilat (anhydrous)///SCHEMBL37289///GTPL6332///HMS2232B19///HMS3263O13///Pharmakon1600-01503833///(2S)-1-[(2S)-2-[[(1S)-1-CARBOXY-3-PHENYL-PROPYL]AMINO]PROPANOYL]PYRROLIDINE-2-CARBOXYLIC ACID///84680-54-6 (Parent)///ZINC3812851",null,898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,4.47]
[371,7.8774227,1000660.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.429218292236328, 2229.374267578125), (59.061309814453125, 3609.761474609375), (65.33563232421875, 2175.166748046875), (67.192283630371094, 1787.801025390625), (73.047798156738281, 67295.6796875), (84.361618041992188, 2012.06884765625), (91.0582275390625, 159346.8125), (91.572395324707031, 2239.037353515625), (92.057289123535156, 2422.11083984375), (93.037361145019531, 5478.46435546875), (94.676727294921875, 2243.5732421875), (109.88756561279297, 2585.841796875), (114.07402801513672, 14723.685546875), (167.05593872070312, 3202.776123046875), (187.16366577148438, 2656.031982421875), (267.00006103515625, 4709.126953125), (268.97906494140625, 30641.4140625), (270.9613037109375, 2976.020263671875), (283.03292846679688, 3791.10595703125), (285.010498046875, 128545.5703125), (286.01055908203125, 14059.205078125), (288.27880859375, 2501.328369140625), (291.55941772460938, 2430.081298828125), (299.06253051757812, 22388.013671875), (303.02200317382812, 11246.5048828125), (355.071044921875, 240553.34375), (356.06961059570312, 36515.3046875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZCVDLJXIVVGRBZ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":7.16201420312e-05,"d":"7.16E-05"},"ZCVDLJXIVVGRBZ-UHFFFAOYSA-N",152754,{"$nulls":3},"C20H18O7","HMDB36555","http://www.hmdb.ca/metabolites/HMDB36555",null,"InChI=1S/C20H18O7/c1-20(2)16(24)5-10-3-9(4-14(23)19(10)27-20)12-8-26-15-7-11(21)6-13(22)17(15)18(12)25/h3-4,6-8,16,21-24H,5H2,1-2H3","ZCVDLJXIVVGRBZ-UHFFFAOYSA-N",{"$nulls":6},370.105252916,"Glycyrrhizaisoflavone A","InChI=1S/C20H18O7/c1-20(2)16(24)5-10-3-9(4-14(23)19(10)27-20)12-8-26-15-7-11(21)6-13(22)17(15)18(12)25/h3-4,6-8,16,21-24H,5H2,1-2H3","ZCVDLJXIVVGRBZ-UHFFFAOYSA-N","InChI=1S/C20H18O7/c1-20(2)16(24)5-10-3-9(4-14(23)19(10)27-20)12-8-26-15-7-11(21)6-13(22)17(15)18(12)25/h3-4,6-8,16,21-24H,5H2,1-2H3","ZCVDLJXIVVGRBZ-UHFFFAOYSA-N",0,1,0,10547113,"http://pubchem.ncbi.nlm.nih.gov/compound/10547113","hmdb","Glycyrrhizaisoflavone A///3-(3,8-dihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-5,7-dihydroxy-4H-chromen-4-one",null,152754,{"$nulls":3},"C20H18O7","HMDB36555","http://www.hmdb.ca/metabolites/HMDB36555",null,"InChI=1S/C20H18O7/c1-20(2)16(24)5-10-3-9(4-14(23)19(10)27-20)12-8-26-15-7-11(21)6-13(22)17(15)18(12)25/h3-4,6-8,16,21-24H,5H2,1-2H3","ZCVDLJXIVVGRBZ-UHFFFAOYSA-N",{"$nulls":6},370.105252916,"Glycyrrhizaisoflavone A","InChI=1S/C20H18O7/c1-20(2)16(24)5-10-3-9(4-14(23)19(10)27-20)12-8-26-15-7-11(21)6-13(22)17(15)18(12)25/h3-4,6-8,16,21-24H,5H2,1-2H3","ZCVDLJXIVVGRBZ-UHFFFAOYSA-N","InChI=1S/C20H18O7/c1-20(2)16(24)5-10-3-9(4-14(23)19(10)27-20)12-8-26-15-7-11(21)6-13(22)17(15)18(12)25/h3-4,6-8,16,21-24H,5H2,1-2H3","ZCVDLJXIVVGRBZ-UHFFFAOYSA-N",0,1,0,10547113,"http://pubchem.ncbi.nlm.nih.gov/compound/10547113","hmdb","Glycyrrhizaisoflavone A///3-(3,8-dihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-5,7-dihydroxy-4H-chromen-4-one",null,2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,7.86]
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[371,7.884355,839991.1875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.294609069824219, 1745.258544921875), (53.311195373535156, 2614.74560546875), (53.6025390625, 1705.7532958984375), (61.011367797851562, 4643.00537109375), (62.388134002685547, 2081.47021484375), (62.990703582763672, 5128.89111328125), (65.18310546875, 2060.063720703125), (68.814231872558594, 1821.4151611328125), (73.047798156738281, 52464.69921875), (79.02191162109375, 8395.5478515625), (80.873008728027344, 1967.1689453125), (81.001251220703125, 3085.29296875), (82.059333801269531, 2060.269775390625), (91.052452087402344, 5393.9619140625), (91.058204650878906, 168799.90625), (93.037635803222656, 5083.9306640625), (93.801498413085938, 2185.342041015625), (98.867233276367188, 2103.8603515625), (110.00289154052734, 2154.93212890625), (114.0740966796875, 14094.703125), (141.17739868164062, 2241.426513671875), (167.05636596679688, 3639.410400390625), (169.03556823730469, 5454.3896484375), (242.0362548828125, 2300.87451171875), (267.00042724609375, 11248.6435546875), (268.97918701171875, 64419.6171875), (269.97994995117188, 2998.028076171875), (270.9586181640625, 2514.40625), (283.03189086914062, 13399.86328125), (285.01046752929688, 50481.7421875), (286.01272583007812, 5452.47802734375), (299.063720703125, 5206.65966796875), (303.02023315429688, 11708.36328125), (355.0711669921875, 54010.328125), (356.07284545898438, 5384.50146484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KQRXQIPRDKVZPW-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":7.25762016447e-05,"d":"7.26E-05"},"KQRXQIPRDKVZPW-UHFFFAOYSA-N",63492,{"$nulls":3},"C20H18O7","HMDB38932","http://www.hmdb.ca/metabolites/HMDB38932",null,"InChI=1S/C20H18O7/c21-14-5-18-17(26-9-27-18)4-11(14)20-13-7-22-19(12(13)6-23-20)10-1-2-15-16(3-10)25-8-24-15/h1-5,12-13,19-21H,6-9H2","KQRXQIPRDKVZPW-UHFFFAOYSA-N",{"$nulls":6},370.105252916,"Justisolin","InChI=1S/C20H18O7/c21-14-5-18-17(26-9-27-18)4-11(14)20-13-7-22-19(12(13)6-23-20)10-1-2-15-16(3-10)25-8-24-15/h1-5,12-13,19-21H,6-9H2","KQRXQIPRDKVZPW-UHFFFAOYSA-N","InChI=1S/C20H18O7/c21-14-5-18-17(26-9-27-18)4-11(14)20-13-7-22-19(12(13)6-23-20)10-1-2-15-16(3-10)25-8-24-15/h1-5,12-13,19-21H,6-9H2","KQRXQIPRDKVZPW-UHFFFAOYSA-N",0,1,0,9799500,"http://pubchem.ncbi.nlm.nih.gov/compound/9799500","hmdb","Justisolin///SCHEMBL10752159///74061-79-3///6-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-ol",null,63492,{"$nulls":3},"C20H18O7","HMDB38932","http://www.hmdb.ca/metabolites/HMDB38932",null,"InChI=1S/C20H18O7/c21-14-5-18-17(26-9-27-18)4-11(14)20-13-7-22-19(12(13)6-23-20)10-1-2-15-16(3-10)25-8-24-15/h1-5,12-13,19-21H,6-9H2","KQRXQIPRDKVZPW-UHFFFAOYSA-N",{"$nulls":6},370.105252916,"Justisolin","InChI=1S/C20H18O7/c21-14-5-18-17(26-9-27-18)4-11(14)20-13-7-22-19(12(13)6-23-20)10-1-2-15-16(3-10)25-8-24-15/h1-5,12-13,19-21H,6-9H2","KQRXQIPRDKVZPW-UHFFFAOYSA-N","InChI=1S/C20H18O7/c21-14-5-18-17(26-9-27-18)4-11(14)20-13-7-22-19(12(13)6-23-20)10-1-2-15-16(3-10)25-8-24-15/h1-5,12-13,19-21H,6-9H2","KQRXQIPRDKVZPW-UHFFFAOYSA-N",0,1,0,9799500,"http://pubchem.ncbi.nlm.nih.gov/compound/9799500","hmdb","Justisolin///SCHEMBL10752159///74061-79-3///6-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-ol",null,2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,7.86]
[371,7.884355,839991.1875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.294609069824219, 1745.258544921875), (53.311195373535156, 2614.74560546875), (53.6025390625, 1705.7532958984375), (61.011367797851562, 4643.00537109375), (62.388134002685547, 2081.47021484375), (62.990703582763672, 5128.89111328125), (65.18310546875, 2060.063720703125), (68.814231872558594, 1821.4151611328125), (73.047798156738281, 52464.69921875), (79.02191162109375, 8395.5478515625), (80.873008728027344, 1967.1689453125), (81.001251220703125, 3085.29296875), (82.059333801269531, 2060.269775390625), (91.052452087402344, 5393.9619140625), (91.058204650878906, 168799.90625), (93.037635803222656, 5083.9306640625), (93.801498413085938, 2185.342041015625), (98.867233276367188, 2103.8603515625), (110.00289154052734, 2154.93212890625), (114.0740966796875, 14094.703125), (141.17739868164062, 2241.426513671875), (167.05636596679688, 3639.410400390625), (169.03556823730469, 5454.3896484375), (242.0362548828125, 2300.87451171875), (267.00042724609375, 11248.6435546875), (268.97918701171875, 64419.6171875), (269.97994995117188, 2998.028076171875), (270.9586181640625, 2514.40625), (283.03189086914062, 13399.86328125), (285.01046752929688, 50481.7421875), (286.01272583007812, 5452.47802734375), (299.063720703125, 5206.65966796875), (303.02023315429688, 11708.36328125), (355.0711669921875, 54010.328125), (356.07284545898438, 5384.50146484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XSFUAHVXCRYKEI-BQBZGAKWSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.56575148113E-3,"XSFUAHVXCRYKEI-BQBZGAKWSA-N",143534,"CHEBI:73670","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73670","An L-tryptophan derivative that is L-tryptophan-6,7-dione in which a cysteine unit is attached at position 4 via its side-chain thiol group.","C14H15N3O6S",{"$nulls":3},"InChI=1S/C14H15N3O6S/c15-6(13(20)21)1-5-3-17-11-10(5)9(2-8(18)12(11)19)24-4-7(16)14(22)23/h2-3,6-7,17H,1,4,15-16H2,(H,20,21)(H,22,23)/t6-,7-/m0/s1","XSFUAHVXCRYKEI-BQBZGAKWSA-N",{"$nulls":6},353.0681562,"S-{3-[(2S)-2-amino-2-carboxyethyl]-6,7-dioxo-6,7-dihydro-1H-indol-4-yl}-L-cysteine","InChI=1S/C14H15N3O6S/c15-6(13(20)21)1-5-3-17-11-10(5)9(2-8(18)12(11)19)24-4-7(16)14(22)23/h2-3,6-7,17H,1,4,15-16H2,(H,20,21)(H,22,23)","XSFUAHVXCRYKEI-UHFFFAOYSA-N","InChI=1S/C14H15N3O6S/c15-6(13(20)21)1-5-3-17-11-10(5)9(2-8(18)12(11)19)24-4-7(16)14(22)23/h2-3,6-7,17H,1,4,15-16H2,(H,20,21)(H,22,23)/t6-,7-/m0/s1","XSFUAHVXCRYKEI-BQBZGAKWSA-N",0,1,0,71464600,"http://pubchem.ncbi.nlm.nih.gov/compound/71464600","chebi","S-{3-[(2S)-2-amino-2-carboxyethyl]-6,7-dioxo-6,7-dihydro-1H-indol-4-yl}-L-cysteine///CTQ///CHEBI:73670///S-(6,7-Dioxo-6,7-dihydro-L-tryptophan-4-yl)-L-cysteine",null,143534,"CHEBI:73670","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73670","An L-tryptophan derivative that is L-tryptophan-6,7-dione in which a cysteine unit is attached at position 4 via its side-chain thiol group.","C14H15N3O6S",{"$nulls":3},"InChI=1S/C14H15N3O6S/c15-6(13(20)21)1-5-3-17-11-10(5)9(2-8(18)12(11)19)24-4-7(16)14(22)23/h2-3,6-7,17H,1,4,15-16H2,(H,20,21)(H,22,23)/t6-,7-/m0/s1","XSFUAHVXCRYKEI-BQBZGAKWSA-N",{"$nulls":6},353.0681562,"S-{3-[(2S)-2-amino-2-carboxyethyl]-6,7-dioxo-6,7-dihydro-1H-indol-4-yl}-L-cysteine","InChI=1S/C14H15N3O6S/c15-6(13(20)21)1-5-3-17-11-10(5)9(2-8(18)12(11)19)24-4-7(16)14(22)23/h2-3,6-7,17H,1,4,15-16H2,(H,20,21)(H,22,23)","XSFUAHVXCRYKEI-UHFFFAOYSA-N","InChI=1S/C14H15N3O6S/c15-6(13(20)21)1-5-3-17-11-10(5)9(2-8(18)12(11)19)24-4-7(16)14(22)23/h2-3,6-7,17H,1,4,15-16H2,(H,20,21)(H,22,23)/t6-,7-/m0/s1","XSFUAHVXCRYKEI-BQBZGAKWSA-N",0,1,0,71464600,"http://pubchem.ncbi.nlm.nih.gov/compound/71464600","chebi","S-{3-[(2S)-2-amino-2-carboxyethyl]-6,7-dioxo-6,7-dihydro-1H-indol-4-yl}-L-cysteine///CTQ///CHEBI:73670///S-(6,7-Dioxo-6,7-dihydro-L-tryptophan-4-yl)-L-cysteine",null,898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,4.47]
[371,7.8867676,1640476.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.907379150390625, 1971.197509765625), (60.453704833984375, 2051.5908203125), (61.01141357421875, 3879.79833984375), (61.274402618408203, 1874.650146484375), (73.043693542480469, 3148.7978515625), (73.04779052734375, 93511.875), (79.021652221679688, 2924.236328125), (88.140426635742188, 2182.6005859375), (91.058258056640625, 191404.328125), (92.057289123535156, 2374.612060546875), (114.0740966796875, 13654.80859375), (167.05628967285156, 4896.634765625), (169.03448486328125, 2506.48876953125), (193.27836608886719, 2248.108154296875), (267.00103759765625, 4202.70068359375), (268.97894287109375, 32854.64453125), (283.03012084960938, 3592.27197265625), (285.0107421875, 170278.953125), (286.01129150390625, 12335.4775390625), (299.06182861328125, 24611.814453125), (303.0196533203125, 10314.9404296875), (339.04150390625, 4787.998046875), (355.07110595703125, 300405.09375), (356.07147216796875, 48706.0234375), (370.34982299804688, 3471.921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RZIWMSJDPYUACC-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.16760624177e-05,"d":"1.17E-05"},"RZIWMSJDPYUACC-UHFFFAOYSA-N",111209,{"$nulls":3},"C20H18O7","HMDB31941","http://www.hmdb.ca/metabolites/HMDB31941",null,"InChI=1S/C20H18O7/c21-7-13-14(19(22)11-1-3-15-17(5-11)26-9-24-15)8-23-20(13)12-2-4-16-18(6-12)27-10-25-16/h1-6,13-14,20-21H,7-10H2","RZIWMSJDPYUACC-UHFFFAOYSA-N",{"$nulls":6},370.105252916,"8'-Episesaminone","InChI=1S/C20H18O7/c21-7-13-14(19(22)11-1-3-15-17(5-11)26-9-24-15)8-23-20(13)12-2-4-16-18(6-12)27-10-25-16/h1-6,13-14,20-21H,7-10H2","RZIWMSJDPYUACC-UHFFFAOYSA-N","InChI=1S/C20H18O7/c21-7-13-14(19(22)11-1-3-15-17(5-11)26-9-24-15)8-23-20(13)12-2-4-16-18(6-12)27-10-25-16/h1-6,13-14,20-21H,7-10H2","RZIWMSJDPYUACC-UHFFFAOYSA-N",0,1,0,53462696,"http://pubchem.ncbi.nlm.nih.gov/compound/53462696","hmdb","8'-Episesaminone///[2-(2H-1,3-benzodioxol-5-yl)-4-[(2H-1,3-benzodioxol-5-yl)carbonyl]oxolan-3-yl]methanol///1,3-benzodioxol-5-yl[(3S,4R,5S)-5-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)tetrahydrofuran-3-yl]methanone",null,111209,{"$nulls":3},"C20H18O7","HMDB31941","http://www.hmdb.ca/metabolites/HMDB31941",null,"InChI=1S/C20H18O7/c21-7-13-14(19(22)11-1-3-15-17(5-11)26-9-24-15)8-23-20(13)12-2-4-16-18(6-12)27-10-25-16/h1-6,13-14,20-21H,7-10H2","RZIWMSJDPYUACC-UHFFFAOYSA-N",{"$nulls":6},370.105252916,"8'-Episesaminone","InChI=1S/C20H18O7/c21-7-13-14(19(22)11-1-3-15-17(5-11)26-9-24-15)8-23-20(13)12-2-4-16-18(6-12)27-10-25-16/h1-6,13-14,20-21H,7-10H2","RZIWMSJDPYUACC-UHFFFAOYSA-N","InChI=1S/C20H18O7/c21-7-13-14(19(22)11-1-3-15-17(5-11)26-9-24-15)8-23-20(13)12-2-4-16-18(6-12)27-10-25-16/h1-6,13-14,20-21H,7-10H2","RZIWMSJDPYUACC-UHFFFAOYSA-N",0,1,0,53462696,"http://pubchem.ncbi.nlm.nih.gov/compound/53462696","hmdb","8'-Episesaminone///[2-(2H-1,3-benzodioxol-5-yl)-4-[(2H-1,3-benzodioxol-5-yl)carbonyl]oxolan-3-yl]methanol///1,3-benzodioxol-5-yl[(3S,4R,5S)-5-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)tetrahydrofuran-3-yl]methanone",null,2541,"ND","GenotypeAN2",240394.21874,72273.88064819999,3.32615623492,0.0126576335368,"371.1540@7.86",0.0796909964607,7.86]
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-3,14-dione///19-ETHYL-19-HYDROXY-17-OXA-3,13-DIAZAPENTACYCLO[11.8.0.0(2),(1)(1).0?,?.0(1)?,(2)?]HENICOSA-1(21),2(11),3,5,7,9,15(20)-HEPTAENE-14,18-DIONE",null,130410,"CHEBI:91620","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:91620",null,"C20H16N2O4",{"$nulls":3},"InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3","VSJKWCGYPAHWDS-UHFFFAOYSA-N",{"$nulls":6},348.111006992,"(+)-Camptothecin","InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3","VSJKWCGYPAHWDS-UHFFFAOYSA-N","InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3","VSJKWCGYPAHWDS-UHFFFAOYSA-N",0,1,0,2538,"http://pubchem.ncbi.nlm.nih.gov/compound/2538","chebi","(+)-Camptothecin///CHEMBL276820///NSC302991///ST056297///31456-25-4///4-ethyl-4-hydroxy-1h-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4h,12h)-dione///TNP00113///S1288_Selleck///(.+-.)-Camptothecin///AC1L1DWK///AC1Q6AQG///Camptothecine, 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Chemicals///KB-191317///FT-0082278///FT-0618395///I06-0531///I14-1954///BRD-A30437061-001-01-9///4-Ethyl-4-hydroxy-1H,12H-6,12a-diaza-2-oxa-13H-dibenzo[b,h]fluorene-3,13(4H)-dione///4-ethyl-4-hydroxy-1H-pyrano[3',4':6,7]-indolizino[1,2-b]quinolin-3,14(4H,12H)-dione///(20R)-4-Ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione///(20RS)-4-Ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione///(4S)-4-ethyl-4-hydroxy-4,12-dihydro-1H-pyrano[3,4-f]quinolino[2,3-a]indolizine -3,14-dione///19-ETHYL-19-HYDROXY-17-OXA-3,13-DIAZAPENTACYCLO[11.8.0.0(2),(1)(1).0?,?.0(1)?,(2)?]HENICOSA-1(21),2(11),3,5,7,9,15(20)-HEPTAENE-14,18-DIONE",null,898,"ND","GenotypeAN2",2343474.92365,943415.745731,2.48403202327,0.0419616192049,"371.1161@4.47",0.157861591692,4.47]
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(4)///(2E)-1-(2,4-Dihydroxyphenyl)-3-phenyl-2-propen-1-one #///2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-phenyl-, (E)-",null,6256,"ND","GenotypeAN2",6911.21386635,1763.17311472,3.91975910286,0.00575081967834,"241.0877@2.62",0.0492058040505,2.62]
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phosphate.","C7H14NO5P","HMDB31805","http://www.hmdb.ca/metabolites/HMDB31805",null,"InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+","KRTSDMXIXPKRQR-AATRIKPKSA-N",null,"C18663","http://www.genome.jp/dbget-bin/www_bget?C18663",{"$nulls":3},223.060959178,"MONOCROTOPHOS","InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)","KRTSDMXIXPKRQR-UHFFFAOYSA-N","InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+","KRTSDMXIXPKRQR-AATRIKPKSA-N",0,1,0,5371562,"http://pubchem.ncbi.nlm.nih.gov/compound/5371562","chebi///wikidata///hmdb","MONOCROTOPHOS///Azodrin///Nuvacron///Corophos///Monocron///Monostar///Parryfos///Apadrin///Monocil 40///Croton 36///Azodrin 202R///Biloborn///Bilobran///Crisodrin///Hazodrin///Monocil///Monodrin///Pillardrin///Plantdrin///Susvin///Ulvair///Azodrin insecticide///Nuvacron 20///Azodrin-71///Glore phos 36///Monokrotofos///Aimocron///Shell sd 9129///Crotos///Pandar///Sufos///Ciba 1414///Rapid X///(E)-monocrotophos///N-Desmethyl bidrin///Kadett 36///SD 9129///6923-22-4///Monocrotophos 40 EC///Caswell No. 377///OMS 834///Monokrotofosz (Hungarian)///C 1414///Monocrotophos [BSI:ISO]///ENT 27,129///Phosphoric acid, dimethyl 1-methyl-3-(methylamino)-3-oxo-1-propenyl ester, (E)-///Dimethyl (E)-3-hydroxy-N-methylcrotonamide///CCRIS 1164///CHEBI:38728///HSDB 1591///3-(Dimethoxyphosphinyloxy)N-methyl-cis-crotonamide///EINECS 230-042-7///Phosphoric acid, dimethyl ester, ester with 3-hydroxy-N-methylcrotonamide, (E)-///EPA Pesticide Chemical Code 058901///Dimethyl phosphate of 3-hydroxy-N-methyl-cis-crotonamide///BRN 2331934///Dimethyl (E)-1-methyl-2-(methylcarbamoyl)vinyl phosphate///Dimethyl 1-methyl-2-(methylcarbamoyl)vinyl phosphate, cis///Dimethyl phosphate ester of 3-hydroxy-N-methyl-cis-crotonamide///Dimethyl phosphate ester with (E)-3-hydroxy-N-methylcrotonamide///O,O-Dimethyl-O-(2-N-methylcarbamoyl-1-methyl-vinyl) phosphate///AI3-27129///(E)-Dimethyl 1-methyl-3-(methylamino)-3-oxo-1-propenyl phosphate///3-Dimethoxyphosphinoyloxy-N-methylisocrotonamide///Phosphoric acid, dimethyl ester, ester with (E)-3-hydroxy-N-methylcrotonamide///Phosphoric acid, dimethyl ester, ester with cis-3-hydroxy-N-methylcrotonamide///cis-1-Methyl-2-methyl carbamoyl vinyl phosphate///3-Hydroxy-N-methyl-cis-crotonamide dimethyl phosphate///3-Hydroxy-N-methyl-cis-crotonamide dimethyl phosphate ester///Crotonamide, 3-hydroxy-N-methyl-, dimethylphosphate, (E)-///O,O-Dimethyl cis-1-methyl-2-methylcarbamoylvinylphosphate///O,O-Dimetil-O-(2-N-metilcarbamoil-1-metil-vinil)-fosfato///O,O-Dimethyl-O-(2-N-methylcarbamoyl-1-methyl)-vinyl-phosphat///O,O-Dimethyl-O-(2-N-methylcarbamoyl-1-methyl-vinyl)-fosfaat///O,O-Dimethyl-O-(1-methyl-2-N-methyl-carbamoyl)-vinyl-phosphat///O,O-Dimethyl-O-(2-N-methylcarbamoyl-1-methyl-vinyl)-fosfaat [Dutch]///O,O-Dimetil-O-(2-N-metilcarbamoil-1-metil-vinil)-fosfato [Italian]///Phosphate de dimethyle et de 2-methylcarbamoyl 1-methylvinyle [French]///dimethyl (1E)-1-methyl-3-(methylamino)-3-oxoprop-1-en-1-yl phosphate///O,O-Dimethyl-O-(1-methyl-2-N-methyl-carbamoyl)-vinyl-phosphat [German]///O,O-Dimethyl-O-(2-N-methylcarbamoyl-1-methyl)-vinyl-phosphat [German]///Phosphoric acid, dimethyl (1E)-1-methyl-3-(methylamino)-3-oxo-1-propenyl ester///Monochrotophos///Monokrotofosz///Crisodin///Dominator///Macabre///Megatron///Monicil///Monocos///Monodhan///Phoskill///Plandrin///Devi///E-Monocrotophos///Nuvacron-20///Nuvacron 36SL///2157-98-4///919-44-8///Azodrin 60///Monocrotophos solution///SD-9,129///AC1NSWR6///Des-N-Methyl dicrotophos///Dimethyl (4-(methylamino)-4-oxobut-2-en-2-yl) phosphate///DSSTox_CID_14816///DSSTox_RID_79205///DSSTox_GSID_34816///SCHEMBL27294///C7H14NO5P///UNII-5Q3PE07Z18///SCHEMBL4918485///CHEMBL2272785///PHOSPHORIC ACID,DIMETHYL (1Z)-1-METHYL-3-(METHYLAMINO)-3-OXO-1-PROPEN-1-YL ESTER///5Q3PE07Z18///Tox21_300806///ZINC13827879///AKOS015902924///LS-1590///NCGC00163869-01///NCGC00163869-02///NCGC00163869-03///NCGC00254710-01///AK397700///DR000442///OR242428///CAS-6923-22-4///FT-0630357///C18663///26876-EP2274983A1///26876-EP2275422A1///26876-EP2280009A1///26876-EP2292608A1///26876-EP2308857A1///26876-EP2308858A1///26876-EP2311816A1///26876-EP2311817A1///26876-EP2314583A1///I14-19516///(2E)-3-[(dimethoxyphosphoryl)oxy]-N-methylbut-2-enamide///Crotonamide, 3-hydroxy-N-methyl-, dimethylphosphate, cis-///dimethyl [(E)-4-(methylamino)-4-oxobut-2-en-2-yl] phosphate///dimethyl [(E)-4-methylamino-4-oxobut-2-en-2-yl] phosphate///Phosphate de dimethyle et de 2-methylcarbamoyl 1-methyl vinyle///Phosphate de dimethyle et de 2-methylcarbamoyl 1-methylvinyle///Dimethyl (1E)-1-methyl-3-(methylamino)-3-oxo-1-propenyl phosphate #///Phosphoric Acid Dimethyl (1E)-1-Methyl-3-(methylamino)-3-oxo-1-propenyl Ester///Phosphoric acid, dimethyl (E)-1-methyl-3-(methylamino)-3-oxo-1-propenyl ester///PHOSPHORIC ACID,DIMETHYL 1-METHYL-3-(METHYLAMINO)-3-OXO-1-PROPEN-1-YL ESTER///83857-41-4///InChI=1/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+",null,63837,"CHEBI:38728","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38728","An alkenyl phosphate that is the 4-(methylamino)-4-oxobut-2-en-2-yl ester of dimethyl phosphate.","C7H14NO5P","HMDB31805","http://www.hmdb.ca/metabolites/HMDB31805",null,"InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+","KRTSDMXIXPKRQR-AATRIKPKSA-N",null,"C18663","http://www.genome.jp/dbget-bin/www_bget?C18663",{"$nulls":3},223.060959178,"MONOCROTOPHOS","InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)","KRTSDMXIXPKRQR-UHFFFAOYSA-N","InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+","KRTSDMXIXPKRQR-AATRIKPKSA-N",0,1,0,5371562,"http://pubchem.ncbi.nlm.nih.gov/compound/5371562","chebi///wikidata///hmdb","MONOCROTOPHOS///Azodrin///Nuvacron///Corophos///Monocron///Monostar///Parryfos///Apadrin///Monocil 40///Croton 36///Azodrin 202R///Biloborn///Bilobran///Crisodrin///Hazodrin///Monocil///Monodrin///Pillardrin///Plantdrin///Susvin///Ulvair///Azodrin insecticide///Nuvacron 20///Azodrin-71///Glore phos 36///Monokrotofos///Aimocron///Shell sd 9129///Crotos///Pandar///Sufos///Ciba 1414///Rapid X///(E)-monocrotophos///N-Desmethyl bidrin///Kadett 36///SD 9129///6923-22-4///Monocrotophos 40 EC///Caswell No. 377///OMS 834///Monokrotofosz (Hungarian)///C 1414///Monocrotophos [BSI:ISO]///ENT 27,129///Phosphoric acid, dimethyl 1-methyl-3-(methylamino)-3-oxo-1-propenyl ester, (E)-///Dimethyl (E)-3-hydroxy-N-methylcrotonamide///CCRIS 1164///CHEBI:38728///HSDB 1591///3-(Dimethoxyphosphinyloxy)N-methyl-cis-crotonamide///EINECS 230-042-7///Phosphoric acid, dimethyl ester, ester with 3-hydroxy-N-methylcrotonamide, (E)-///EPA Pesticide Chemical Code 058901///Dimethyl phosphate of 3-hydroxy-N-methyl-cis-crotonamide///BRN 2331934///Dimethyl (E)-1-methyl-2-(methylcarbamoyl)vinyl phosphate///Dimethyl 1-methyl-2-(methylcarbamoyl)vinyl phosphate, cis///Dimethyl phosphate ester of 3-hydroxy-N-methyl-cis-crotonamide///Dimethyl phosphate ester with (E)-3-hydroxy-N-methylcrotonamide///O,O-Dimethyl-O-(2-N-methylcarbamoyl-1-methyl-vinyl) phosphate///AI3-27129///(E)-Dimethyl 1-methyl-3-(methylamino)-3-oxo-1-propenyl phosphate///3-Dimethoxyphosphinoyloxy-N-methylisocrotonamide///Phosphoric acid, dimethyl ester, ester with (E)-3-hydroxy-N-methylcrotonamide///Phosphoric acid, dimethyl ester, ester with cis-3-hydroxy-N-methylcrotonamide///cis-1-Methyl-2-methyl carbamoyl vinyl phosphate///3-Hydroxy-N-methyl-cis-crotonamide dimethyl phosphate///3-Hydroxy-N-methyl-cis-crotonamide dimethyl phosphate ester///Crotonamide, 3-hydroxy-N-methyl-, dimethylphosphate, (E)-///O,O-Dimethyl cis-1-methyl-2-methylcarbamoylvinylphosphate///O,O-Dimetil-O-(2-N-metilcarbamoil-1-metil-vinil)-fosfato///O,O-Dimethyl-O-(2-N-methylcarbamoyl-1-methyl)-vinyl-phosphat///O,O-Dimethyl-O-(2-N-methylcarbamoyl-1-methyl-vinyl)-fosfaat///O,O-Dimethyl-O-(1-methyl-2-N-methyl-carbamoyl)-vinyl-phosphat///O,O-Dimethyl-O-(2-N-methylcarbamoyl-1-methyl-vinyl)-fosfaat [Dutch]///O,O-Dimetil-O-(2-N-metilcarbamoil-1-metil-vinil)-fosfato [Italian]///Phosphate de dimethyle et de 2-methylcarbamoyl 1-methylvinyle [French]///dimethyl (1E)-1-methyl-3-(methylamino)-3-oxoprop-1-en-1-yl phosphate///O,O-Dimethyl-O-(1-methyl-2-N-methyl-carbamoyl)-vinyl-phosphat [German]///O,O-Dimethyl-O-(2-N-methylcarbamoyl-1-methyl)-vinyl-phosphat [German]///Phosphoric acid, dimethyl (1E)-1-methyl-3-(methylamino)-3-oxo-1-propenyl ester///Monochrotophos///Monokrotofosz///Crisodin///Dominator///Macabre///Megatron///Monicil///Monocos///Monodhan///Phoskill///Plandrin///Devi///E-Monocrotophos///Nuvacron-20///Nuvacron 36SL///2157-98-4///919-44-8///Azodrin 60///Monocrotophos solution///SD-9,129///AC1NSWR6///Des-N-Methyl dicrotophos///Dimethyl (4-(methylamino)-4-oxobut-2-en-2-yl) phosphate///DSSTox_CID_14816///DSSTox_RID_79205///DSSTox_GSID_34816///SCHEMBL27294///C7H14NO5P///UNII-5Q3PE07Z18///SCHEMBL4918485///CHEMBL2272785///PHOSPHORIC ACID,DIMETHYL (1Z)-1-METHYL-3-(METHYLAMINO)-3-OXO-1-PROPEN-1-YL ESTER///5Q3PE07Z18///Tox21_300806///ZINC13827879///AKOS015902924///LS-1590///NCGC00163869-01///NCGC00163869-02///NCGC00163869-03///NCGC00254710-01///AK397700///DR000442///OR242428///CAS-6923-22-4///FT-0630357///C18663///26876-EP2274983A1///26876-EP2275422A1///26876-EP2280009A1///26876-EP2292608A1///26876-EP2308857A1///26876-EP2308858A1///26876-EP2311816A1///26876-EP2311817A1///26876-EP2314583A1///I14-19516///(2E)-3-[(dimethoxyphosphoryl)oxy]-N-methylbut-2-enamide///Crotonamide, 3-hydroxy-N-methyl-, dimethylphosphate, cis-///dimethyl [(E)-4-(methylamino)-4-oxobut-2-en-2-yl] phosphate///dimethyl [(E)-4-methylamino-4-oxobut-2-en-2-yl] phosphate///Phosphate de dimethyle et de 2-methylcarbamoyl 1-methyl vinyle///Phosphate de dimethyle et de 2-methylcarbamoyl 1-methylvinyle///Dimethyl (1E)-1-methyl-3-(methylamino)-3-oxo-1-propenyl phosphate #///Phosphoric Acid Dimethyl (1E)-1-Methyl-3-(methylamino)-3-oxo-1-propenyl Ester///Phosphoric acid, dimethyl (E)-1-methyl-3-(methylamino)-3-oxo-1-propenyl ester///PHOSPHORIC ACID,DIMETHYL 1-METHYL-3-(METHYLAMINO)-3-OXO-1-PROPEN-1-YL ESTER///83857-41-4///InChI=1/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+",null,6256,"ND","GenotypeAN2",6911.21386635,1763.17311472,3.91975910286,0.00575081967834,"241.0877@2.62",0.0492058040505,2.62]
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(103.37787628173828, 1962.19580078125), (115.05497741699219, 9329.171875), (117.07044219970703, 22447.548828125), (127.05397796630859, 2313.113037109375), (129.07008361816406, 10317.5078125), (130.06536865234375, 32337.2265625), (141.07060241699219, 3301.196044921875), (142.06590270996094, 2637.649169921875), (143.07345581054688, 4939.82958984375), (144.0574951171875, 4441.3994140625), (144.0811767578125, 44544.3671875), (145.065185546875, 55057.765625), (146.06007385253906, 2285.8369140625), (154.06533813476562, 45776.43359375), (155.04966735839844, 3244.626220703125), (155.07272338867188, 3117.05126953125), (157.05296325683594, 2569.399658203125), (158.06057739257812, 18092.40625), (158.15296936035156, 2087.417236328125), (167.07341003417969, 13788.982421875), (168.08123779296875, 12502.7958984375), (170.01945495605469, 12407.0869140625), (170.06040954589844, 53850.4453125), (171.02290344238281, 3293.46435546875), (171.0679931640625, 14077.388671875), (172.01077270507812, 2497.696533203125), (172.07611083984375, 198459.90625), (173.07972717285156, 8841.4033203125), (176.9815673828125, 4651.50634765625), (182.06060791015625, 67636.2109375), (183.06840515136719, 107207.1796875), (184.07264709472656, 2979.2978515625), (185.04791259765625, 8427.966796875), (185.07145690917969, 14594.6513671875), (186.05558776855469, 78615.2578125), (186.09153747558594, 4953.69775390625), (188.03079223632812, 3468.1474609375), (196.076171875, 74492.0859375), (197.08258056640625, 4418.68798828125), (198.05555725097656, 34100.4765625), (198.07810974121094, 7252.6484375), (199.06332397460938, 212838.703125), (199.08595275878906, 11139.07421875), (199.99745178222656, 5009.65380859375), (200.07109069824219, 315808.09375), (201.07412719726562, 15256.4658203125), (213.07884216308594, 16854.884765625), (213.09861755371094, 3228.05810546875), (214.05123901367188, 4395.60205078125), (214.08815002441406, 37771.40625), (216.02565002441406, 35416.93359375), (217.02851867675781, 9279.345703125), (218.0216064453125, 21557.3984375), (224.07157897949219, 20232.568359375), (226.07453918457031, 37012.484375), (240.23211669921875, 4273.05078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_RFILRSDHWIIIMN-UHFFFAOYSA-N.h5",3,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.341365107695,"RFILRSDHWIIIMN-UHFFFAOYSA-N",106128,"CHEBI:32266","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32266",null,"C14H9NO2",{"$nulls":3},"InChI=1S/C14H9NO2/c1-2-4-12-10(3-1)11-6-14-13(16-8-17-14)5-9(11)7-15-12/h1-7H,8H2","RFILRSDHWIIIMN-UHFFFAOYSA-N",null,"C12182","http://www.genome.jp/dbget-bin/www_bget?C12182",{"$nulls":3},223.063328528,"Trispheridine","InChI=1S/C14H9NO2/c1-2-4-12-10(3-1)11-6-14-13(16-8-17-14)5-9(11)7-15-12/h1-7H,8H2","RFILRSDHWIIIMN-UHFFFAOYSA-N","InChI=1S/C14H9NO2/c1-2-4-12-10(3-1)11-6-14-13(16-8-17-14)5-9(11)7-15-12/h1-7H,8H2","RFILRSDHWIIIMN-UHFFFAOYSA-N",0,1,0,443684,"http://pubchem.ncbi.nlm.nih.gov/compound/443684","chebi","Trispheridine///Trisphaeridine///[1,3]Dioxolo[4,5-j]phenanthridine///AC1L9EZZ///CHEMBL511443///CHEBI:32266///224-11-3///CTK1A6022///RFILRSDHWIIIMN-UHFFFAOYSA-N///8,9-(Methylenedioxy)phenanthridine///(1,3)Dioxolo(4,5-j)phenathridine///PL020531///Phenanthridine, 8,9-[methylenebis(oxy)]-///C12182///13,15-DIOXA-8-AZATETRACYCLO[8.7.0.0(2),?.0(1)(2),(1)?]HEPTADECA-1(17),2,4,6,8,10,12(16)-HEPTAENE",null,106128,"CHEBI:32266","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32266",null,"C14H9NO2",{"$nulls":3},"InChI=1S/C14H9NO2/c1-2-4-12-10(3-1)11-6-14-13(16-8-17-14)5-9(11)7-15-12/h1-7H,8H2","RFILRSDHWIIIMN-UHFFFAOYSA-N",null,"C12182","http://www.genome.jp/dbget-bin/www_bget?C12182",{"$nulls":3},223.063328528,"Trispheridine","InChI=1S/C14H9NO2/c1-2-4-12-10(3-1)11-6-14-13(16-8-17-14)5-9(11)7-15-12/h1-7H,8H2","RFILRSDHWIIIMN-UHFFFAOYSA-N","InChI=1S/C14H9NO2/c1-2-4-12-10(3-1)11-6-14-13(16-8-17-14)5-9(11)7-15-12/h1-7H,8H2","RFILRSDHWIIIMN-UHFFFAOYSA-N",0,1,0,443684,"http://pubchem.ncbi.nlm.nih.gov/compound/443684","chebi","Trispheridine///Trisphaeridine///[1,3]Dioxolo[4,5-j]phenanthridine///AC1L9EZZ///CHEMBL511443///CHEBI:32266///224-11-3///CTK1A6022///RFILRSDHWIIIMN-UHFFFAOYSA-N///8,9-(Methylenedioxy)phenanthridine///(1,3)Dioxolo(4,5-j)phenathridine///PL020531///Phenanthridine, 8,9-[methylenebis(oxy)]-///C12182///13,15-DIOXA-8-AZATETRACYCLO[8.7.0.0(2),?.0(1)(2),(1)?]HEPTADECA-1(17),2,4,6,8,10,12(16)-HEPTAENE",null,6256,"ND","GenotypeAN2",6911.21386635,1763.17311472,3.91975910286,0.00575081967834,"241.0877@2.62",0.0492058040505,2.62]
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(250.06361389160156, 7749.85546875), (262.06204223632812, 8532.8916015625), (294.24142456054688, 9446.4228515625), (325.1044921875, 7663.93896484375), (353.10980224609375, 51494.15625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VXPBDCBTMSKCKZ-XQHNHVHJSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.5354497363E-5,"d":"5.54E-05"},"VXPBDCBTMSKCKZ-XQHNHVHJSA-N",131622,"CHEBI:57401///CHEBI:15548","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57401///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15548","Conjugate base of 15-dehydro-prostaglandin E1.","C20H32O5","HMDB01320","http://www.hmdb.ca/metabolites/HMDB01320",null,"InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,19-/m1/s1","VXPBDCBTMSKCKZ-XQHNHVHJSA-N",null,"C04654","http://www.genome.jp/dbget-bin/www_bget?C04654","LMFA03010146","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA03010146","13E-11-ALPHA-HYDROXY-915-DIOXOPROST-1",352.224974124,"15-keto-PGE1","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)","VXPBDCBTMSKCKZ-UHFFFAOYSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,19-/m1/s1","VXPBDCBTMSKCKZ-XQHNHVHJSA-N",0,1,0,5280710,"http://pubchem.ncbi.nlm.nih.gov/compound/5280710","chebi///lipidmaps///metacyc///hmdb","15-keto-PGE1///15-Ketoprostaglandin E///15-Ketoprostaglandin E1///15-keto-Prostaglandin E1///15-Keto-PGE///15-Oxoprostaglandin E1///15-Keto PGE1///15-keto Prostaglandin E1///9,15-dioxo-11R-hydroxy-13E-prostaenoic acid///22973-19-9///15-Oxo-PGE1///(13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate///(13E)-11alpha-hydroxy-9,15-dioxoprost-13-en-1-oic acid///3-hydroxy-5-oxo-2-(3-oxo-1-octenyl)-Cyclopentaneheptanoic acid///(13E)-11-alpha-hydroxy-9,15-dioxoprost-13-enoate///(13E)-11alpha-hydroxy-9,15-dioxoprost-13-en-1-oate///AC1NQXGT///15-keto-PGE1-alpha///15-KetoPGE1///UNII-63FR527UJ6///CHEBI:15548///HMDB01320///VXPBDCBTMSKCKZ-XQHNHVHJSA-N///63FR527UJ6///HMS3648D05///1237AH///LMFA03010146///ZINC100013581///LP000999///9,15-dioxo-11R-hydroxy-13E-prostaenoate///C04654///U 22409///(13E)-11a-Hydroxy-9,15-dioxoprost-13-enoic acid///(11a,13E)-11-hydroxy-9,15-dioxoprost-13-en-1-oate///(13E)-11-alpha-hydroxy-9,15-dioxoprost-13-enoic acid///(13E)-11alpha-hydroxy-9,15-dioxoprost-13-enoic acid///1-hydroxy-9,15-dioxo-(11a,13E)-Prost-13-en-1-oate///9,15-Dioxo-11.alpha.-hydroxyprost-13E-en-1-oic acid///(11alpha,13E)-11-hydroxy-9,15-dioxoprost-13-en-1-oate///(11|A,13E)-11-Hydroxy-9,15-dioxo-prost-13-en-1-oic Acid///(11a,13E)-11-hydroxy-9,15-dioxoprost-13-en-1-oic acid///(11alpha,13E)-11-hydroxy-9,15-dioxoprost-13-en-1-oic acid///1-hydroxy-9,15-dioxo-(11a,13E)-Prost-13-en-1-oic acid///3-hydroxy-5-oxo-2-(3-oxo-1-octenyl)-Cyclopentaneheptanoate///Prost-13-en-1-oic acid, 11-hydroxy-9,15-dioxo-, (11.alpha.,13E)-///Prost-13-en-1-oic acid, 11-hydroxy-9,15-dioxo-, (11alpha,13E)-///7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-[(E)-3-oxooct-1-enyl]cyclopentyl]heptanoic acid",null,131622,"CHEBI:57401///CHEBI:15548","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57401///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15548","Conjugate base of 15-dehydro-prostaglandin E1.","C20H32O5","HMDB01320","http://www.hmdb.ca/metabolites/HMDB01320",null,"InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,19-/m1/s1","VXPBDCBTMSKCKZ-XQHNHVHJSA-N",null,"C04654","http://www.genome.jp/dbget-bin/www_bget?C04654","LMFA03010146","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA03010146","13E-11-ALPHA-HYDROXY-915-DIOXOPROST-1",352.224974124,"15-keto-PGE1","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)","VXPBDCBTMSKCKZ-UHFFFAOYSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,19-/m1/s1","VXPBDCBTMSKCKZ-XQHNHVHJSA-N",0,1,0,5280710,"http://pubchem.ncbi.nlm.nih.gov/compound/5280710","chebi///lipidmaps///metacyc///hmdb","15-keto-PGE1///15-Ketoprostaglandin E///15-Ketoprostaglandin E1///15-keto-Prostaglandin E1///15-Keto-PGE///15-Oxoprostaglandin E1///15-Keto PGE1///15-keto Prostaglandin E1///9,15-dioxo-11R-hydroxy-13E-prostaenoic acid///22973-19-9///15-Oxo-PGE1///(13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate///(13E)-11alpha-hydroxy-9,15-dioxoprost-13-en-1-oic acid///3-hydroxy-5-oxo-2-(3-oxo-1-octenyl)-Cyclopentaneheptanoic acid///(13E)-11-alpha-hydroxy-9,15-dioxoprost-13-enoate///(13E)-11alpha-hydroxy-9,15-dioxoprost-13-en-1-oate///AC1NQXGT///15-keto-PGE1-alpha///15-KetoPGE1///UNII-63FR527UJ6///CHEBI:15548///HMDB01320///VXPBDCBTMSKCKZ-XQHNHVHJSA-N///63FR527UJ6///HMS3648D05///1237AH///LMFA03010146///ZINC100013581///LP000999///9,15-dioxo-11R-hydroxy-13E-prostaenoate///C04654///U 22409///(13E)-11a-Hydroxy-9,15-dioxoprost-13-enoic acid///(11a,13E)-11-hydroxy-9,15-dioxoprost-13-en-1-oate///(13E)-11-alpha-hydroxy-9,15-dioxoprost-13-enoic acid///(13E)-11alpha-hydroxy-9,15-dioxoprost-13-enoic acid///1-hydroxy-9,15-dioxo-(11a,13E)-Prost-13-en-1-oate///9,15-Dioxo-11.alpha.-hydroxyprost-13E-en-1-oic acid///(11alpha,13E)-11-hydroxy-9,15-dioxoprost-13-en-1-oate///(11|A,13E)-11-Hydroxy-9,15-dioxo-prost-13-en-1-oic Acid///(11a,13E)-11-hydroxy-9,15-dioxoprost-13-en-1-oic acid///(11alpha,13E)-11-hydroxy-9,15-dioxoprost-13-en-1-oic acid///1-hydroxy-9,15-dioxo-(11a,13E)-Prost-13-en-1-oic acid///3-hydroxy-5-oxo-2-(3-oxo-1-octenyl)-Cyclopentaneheptanoate///Prost-13-en-1-oic acid, 11-hydroxy-9,15-dioxo-, (11.alpha.,13E)-///Prost-13-en-1-oic acid, 11-hydroxy-9,15-dioxo-, (11alpha,13E)-///7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-[(E)-3-oxooct-1-enyl]cyclopentyl]heptanoic acid",null,2349,"ND","GenotypeAN2",-123239.143108,40092.5340957,-3.07386763863,0.017969547115,"353.2163@8.44",0.0975093720743,8.44]
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0.00054857990946]",0.0126091199095,"XEYBRNLFEZDVAW-GKEZHNTDSA-N",140168,{"$nulls":3},"C20H32O5",{"$nulls":3},"InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17-,19-/m1/s1","XEYBRNLFEZDVAW-GKEZHNTDSA-N",{"$nulls":3},"LMFA03010094","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA03010094",null,352.224974124,"15R-Prostaglandin E2","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)","XEYBRNLFEZDVAW-UHFFFAOYSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17-,19-/m1/s1","XEYBRNLFEZDVAW-GKEZHNTDSA-N",0,1,0,5283086,"http://pubchem.ncbi.nlm.nih.gov/compound/5283086","lipidmaps","15R-Prostaglandin 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acid",null,140168,{"$nulls":3},"C20H32O5",{"$nulls":3},"InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17-,19-/m1/s1","XEYBRNLFEZDVAW-GKEZHNTDSA-N",{"$nulls":3},"LMFA03010094","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA03010094",null,352.224974124,"15R-Prostaglandin E2","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)","XEYBRNLFEZDVAW-UHFFFAOYSA-N","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17-,19-/m1/s1","XEYBRNLFEZDVAW-GKEZHNTDSA-N",0,1,0,5283086,"http://pubchem.ncbi.nlm.nih.gov/compound/5283086","lipidmaps","15R-Prostaglandin E2///UNII-T3D76GXW94///CHEMBL64804///15R-PGE2///8,15-diepi-15-E2t-IsoP///15(R)-Prostaglandin E2///9-oxo-11R,15R-dihydroxy-5Z,13E-prostadienoic acid///9-oxo-11R,15R-dihydroxy-5Z,13E-prostadienoic acid-cyclo[8R,12R]///38873-82-4///15-epi-Dinoprostone///15beta-PGE2///15-Epiprostaglandin E2///AC1NR1HS///15-epi-Prostaglandin E2///PGE2, 15-epi///(15R)-Prostaglandin E2///15 -PROSTAGLANDINE2///Dinoprostone impurity A [EP]///T3D76GXW94///HMS3648H17///ZINC3830714///1214AH///BDBM50101822///LMFA03010094///Dinoprostone impurity, 15-epi-dinoprostone- [USP]///(Z)-7-((1R,2R,3R)-3-Hydroxy-2-((E)-(3R)-3-hydroxyoct-1-enyl)-5-oxocyclopentyl)hept-5-enoic///(Z)-7-[(1R,2R,3R)-3-Hydroxy-2-((E)-(R)-3-hydroxy-oct-1-enyl)-5-oxo-cyclopentyl]-hept-5-enoic acid///(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid",null,2185,"ND","GenotypeAN2",-366560.637885,140986.713659,-2.59996582921,0.0354269262483,"353.2165@10.21",0.142159803308,10.21]
[353,4.589119,4101960.25,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.216140747070312, 2634.53076171875), (65.597450256347656, 2380.761962890625), (72.393310546875, 2538.55419921875), (73.047805786132812, 2493.72705078125), (75.027183532714844, 2324.524658203125), (78.439956665039062, 2562.63720703125), (83.270797729492188, 2479.769775390625), (88.42962646484375, 2806.993896484375), (94.961372375488281, 2482.33154296875), (103.07593536376953, 12647.935546875), (126.7628173828125, 2156.848876953125), (135.81547546386719, 2964.67236328125), (145.029052734375, 3402.482421875), (147.04452514648438, 5341.2705078125), (155.39663696289062, 2407.9140625), (177.05491638183594, 21332.962890625), (195.10101318359375, 3268.50830078125), (255.09959411621094, 2585.213623046875), (265.0849609375, 3344.190185546875), (278.093994140625, 3615.076416015625), (293.0811767578125, 2689.653076171875), (307.09710693359375, 4676.20068359375), (321.11422729492188, 4175.33642578125), (322.11715698242188, 2465.143310546875), (325.10696411132812, 5000.45556640625), (335.21630859375, 3071.8720703125), (352.21685791015625, 3247.607177734375), (353.10678100585938, 64156.39453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RIBVJRIPUIBKFY-SGWGDRMNSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0159697080784,"RIBVJRIPUIBKFY-SGWGDRMNSA-N",106831,{"$nulls":3},"C20H32O5",{"$nulls":3},"InChI=1S/C20H32O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-17,19,21,23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15-,16-,17+,19+/m0/s1","RIBVJRIPUIBKFY-SGWGDRMNSA-N",{"$nulls":3},"LMFA03110068","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA03110068",null,352.224974124,"ent-5-epi-5-D2t-IsoP","InChI=1S/C20H32O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-17,19,21,23H,2-5,8-11,14H2,1H3,(H,24,25)","RIBVJRIPUIBKFY-UHFFFAOYSA-N","InChI=1S/C20H32O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-17,19,21,23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15-,16-,17+,19+/m0/s1","RIBVJRIPUIBKFY-SGWGDRMNSA-N",0,1,0,52921964,"http://pubchem.ncbi.nlm.nih.gov/compound/52921964","lipidmaps","ent-5-epi-5-D2t-IsoP///5S,9R-dihydroxy-11-oxo-6E,14Z-prostadienoic acid-cyclo[8R,12S]///LMFA03110068",null,106831,{"$nulls":3},"C20H32O5",{"$nulls":3},"InChI=1S/C20H32O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-17,19,21,23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15-,16-,17+,19+/m0/s1","RIBVJRIPUIBKFY-SGWGDRMNSA-N",{"$nulls":3},"LMFA03110068","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA03110068",null,352.224974124,"ent-5-epi-5-D2t-IsoP","InChI=1S/C20H32O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-17,19,21,23H,2-5,8-11,14H2,1H3,(H,24,25)","RIBVJRIPUIBKFY-UHFFFAOYSA-N","InChI=1S/C20H32O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-17,19,21,23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15-,16-,17+,19+/m0/s1","RIBVJRIPUIBKFY-SGWGDRMNSA-N",0,1,0,52921964,"http://pubchem.ncbi.nlm.nih.gov/compound/52921964","lipidmaps","ent-5-epi-5-D2t-IsoP///5S,9R-dihydroxy-11-oxo-6E,14Z-prostadienoic acid-cyclo[8R,12S]///LMFA03110068",null,2349,"ND","GenotypeAN2",-123239.143108,40092.5340957,-3.07386763863,0.017969547115,"353.2163@8.44",0.0975093720743,8.44]
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[353,4.5768841,9389956,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.061141967773438, 4647.3466796875), (60.691967010498047, 4622.57177734375), (62.179782867431641, 4652.5234375), (64.422050476074219, 4128.66650390625), (70.092254638671875, 4330.8212890625), (80.951393127441406, 4286.2919921875), (88.430068969726562, 6834.79248046875), (97.955581665039062, 4612.86279296875), (103.07579040527344, 4491.3671875), (128.14517211914062, 4386.36376953125), (144.08061218261719, 28253.341796875), (145.02890014648438, 68193.390625), (147.04524230957031, 6235.9287109375), (159.09228515625, 10825.638671875), (160.07591247558594, 6814.1640625), (168.56669616699219, 5230.93408203125), (177.05488586425781, 294480.75), (178.05862426757812, 21762.4140625), (187.08613586425781, 5538.04736328125), (191.06991577148438, 9188.2333984375), (202.07553100585938, 4526.53125), (212.90103149414062, 5557.0830078125), (224.82167053222656, 4399.5), (239.92922973632812, 5682.7548828125), (263.06890869140625, 4674.0068359375), (277.08602905273438, 6580.49462890625), (289.0855712890625, 4915.57177734375), (292.07171630859375, 5398.06103515625), (293.0897216796875, 8584.57421875), (294.0892333984375, 4617.1904296875), (294.2423095703125, 21198.548828125), (306.08432006835938, 5366.83349609375), (307.09884643554688, 6298.82666015625), (321.07662963867188, 7032.73876953125), (321.11260986328125, 9420.982421875), (325.107666015625, 28437.08984375), (335.2191162109375, 21903.109375), (352.21652221679688, 6082.54052734375), (353.1021728515625, 175444.671875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PTJFJXLGRSTECQ-BILTVKSSSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0431018503801,"PTJFJXLGRSTECQ-BILTVKSSSA-N",96635,"CHEBI:90992///CHEBI:90732","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90992///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90732","A leukotriene anion that is the conjugate base of 20-hydroxy-6-trans-leukotriene B4 arising from deprotonation of the carboxylic acid function; major species at pH 7.3.///A member of the class of leukotrienes that is 6-trans-leukotriene B4 bearing an additional hydroxy substituent at position 20.","C20H32O5",{"$nulls":3},"InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9+/t18-,19-/m1/s1","PTJFJXLGRSTECQ-BILTVKSSSA-N",{"$nulls":6},352.224974124,"20-hydroxy-6-trans-LTB4","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)","PTJFJXLGRSTECQ-UHFFFAOYSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9+/t18-,19-/m1/s1","PTJFJXLGRSTECQ-BILTVKSSSA-N",0,1,0,102571794,"http://pubchem.ncbi.nlm.nih.gov/compound/102571794","chebi","20-hydroxy-6-trans-LTB4///CHEBI:90992///(5S,12R,20)-trihydroxy-(6E,8E,10E,14Z)-icosatetraenoic acid///(5S,6E,8E,10E,12R,14Z)-5,12,20-trihydroxyicosatetraenoic acid///(5S,6E,8E,10E,12R,14Z)-5,12,20-trihydroxyicosa-6,8,10,14-tetraenoic acid",null,96635,"CHEBI:90992///CHEBI:90732","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90992///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90732","A leukotriene anion that is the conjugate base of 20-hydroxy-6-trans-leukotriene B4 arising from deprotonation of the carboxylic acid function; major species at pH 7.3.///A member of the class of leukotrienes that is 6-trans-leukotriene B4 bearing an additional hydroxy substituent at position 20.","C20H32O5",{"$nulls":3},"InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9+/t18-,19-/m1/s1","PTJFJXLGRSTECQ-BILTVKSSSA-N",{"$nulls":6},352.224974124,"20-hydroxy-6-trans-LTB4","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)","PTJFJXLGRSTECQ-UHFFFAOYSA-N","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9+/t18-,19-/m1/s1","PTJFJXLGRSTECQ-BILTVKSSSA-N",0,1,0,102571794,"http://pubchem.ncbi.nlm.nih.gov/compound/102571794","chebi","20-hydroxy-6-trans-LTB4///CHEBI:90992///(5S,12R,20)-trihydroxy-(6E,8E,10E,14Z)-icosatetraenoic acid///(5S,6E,8E,10E,12R,14Z)-5,12,20-trihydroxyicosatetraenoic acid///(5S,6E,8E,10E,12R,14Z)-5,12,20-trihydroxyicosa-6,8,10,14-tetraenoic acid",null,2349,"ND","GenotypeAN2",-123239.143108,40092.5340957,-3.07386763863,0.017969547115,"353.2163@8.44",0.0975093720743,8.44]
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F2alpha///15-Ketoprostaglandin F2alpha///15-Oxo PGF-2alpha///15-keto-prostaglandin F2a///9S,11R-dihydroxy-15-oxo-5Z,13E-prostadienoic acid///15-Keto-PGF2a///15k-PGF2a///35850-13-6///15-oxo-prostaglandin F2alpha///15-Keto prostaglandin F2alpha///9S,11R-dihydroxy-15-oxo-5Z,13E-prostadienoate///15-Keto-prostaglandin F2 alpha///15-KetoPGF2alpha///AC1NQXQA///BML1-F12///SCHEMBL11844030///CHEBI:28442///HMDB04240///15-keto-Prostaglandin F2.alpha.///LOLJEILMPWPILA-AMFHKTBMSA-N///HMS3648F08///15-KETOPROSTAGLANDINF2ALPHA///1240AH///15-KETO-PROSTAGLANDIN F2 ?///LMFA03010026///ZINC12496286///Prosta-5,13-dien-1-oic acid, 9,11-dihydroxy-15-oxo-, (5Z,9alpha,11alpha,13E)-///NCGC00161287-01///LP001001///C05960///(5Z,13E)-9alpha,11alpha-dihydroxy-15-oxoprosta-5,13-dien-1-oic acid///9.alpha.,11.alpha.-Dihydroxy-15-oxo-prosta-5Z,13E-dien-1-oic acid///(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E)-3-oxooct-1-en-1-yl]cyclopentyl]hept-5-enoic acid///(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoic acid",null,2185,"ND","GenotypeAN2",-366560.637885,140986.713659,-2.59996582921,0.0354269262483,"353.2165@10.21",0.142159803308,10.21]
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4031.754638671875), (463.39996337890625, 23660.044921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_HHJTWTPUPVQKNA-JIAPQYILSA-N.h5",3,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0490344973437,"HHJTWTPUPVQKNA-JIAPQYILSA-N",41386,"CHEBI:71981","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:71981","D-Glucosylsphingosine in which the anomeric configuration of the glucosyl moiety is beta.","C24H47NO7",{"$nulls":3},"InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21+,22-,23+,24+/m0/s1","HHJTWTPUPVQKNA-JIAPQYILSA-N",null,"C03108","http://www.genome.jp/dbget-bin/www_bget?C03108",null,null,"CPD-13297",461.335252844,"glucosylsphingosine","InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3","HHJTWTPUPVQKNA-UHFFFAOYSA-N","InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21+,22-,23+,24+/m0/s1","HHJTWTPUPVQKNA-JIAPQYILSA-N",0,1,0,5280570,"http://pubchem.ncbi.nlm.nih.gov/compound/5280570","chebi///metacyc","glucosylsphingosine///D-Glucosylsphingosine///Glucosphingosine///lyso-GlcCer///Lyso GlcCer///1-glucosyl-sphing-4-enine///Glucosyl sphingosine///(2S,3R,4E)-1-O-beta-(D-glucopyranosyl)-4-sphingenine///(2S,3R,4E)-2-amino-1-(beta-D-glucopyranosyloxy)-4-octadecen-3-ol///(2S,3R,4E)-2-amino-1-(beta-D-glucopyranosyloxy)octadec-4-en-3-ol///(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl beta-D-glucopyranoside///(2S,3R,4E)-beta-D-glucopyranosyl-(1'<->1)-2-amino-4-octadecene-1,3-diol///52050-17-6///AC1NQX8M///beta-D-glucosylsphingosine///Glucosyl-C18-sphingosine///SCHEMBL9746342///CHEBI:71981///ZINC8218159///C03108///2-Amino-3-hydroxy-4-octadecenyl |A-D-Glucopyranoside///(2S,3R,4E)-2-Amino-3-hydroxy-4-octadecenyl |A-D-Glucopyranoside///(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol",null,41386,"CHEBI:71981","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:71981","D-Glucosylsphingosine in which the anomeric configuration of the glucosyl moiety is beta.","C24H47NO7",{"$nulls":3},"InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21+,22-,23+,24+/m0/s1","HHJTWTPUPVQKNA-JIAPQYILSA-N",null,"C03108","http://www.genome.jp/dbget-bin/www_bget?C03108",null,null,"CPD-13297",461.335252844,"glucosylsphingosine","InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3","HHJTWTPUPVQKNA-UHFFFAOYSA-N","InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21+,22-,23+,24+/m0/s1","HHJTWTPUPVQKNA-JIAPQYILSA-N",0,1,0,5280570,"http://pubchem.ncbi.nlm.nih.gov/compound/5280570","chebi///metacyc","glucosylsphingosine///D-Glucosylsphingosine///Glucosphingosine///lyso-GlcCer///Lyso GlcCer///1-glucosyl-sphing-4-enine///Glucosyl sphingosine///(2S,3R,4E)-1-O-beta-(D-glucopyranosyl)-4-sphingenine///(2S,3R,4E)-2-amino-1-(beta-D-glucopyranosyloxy)-4-octadecen-3-ol///(2S,3R,4E)-2-amino-1-(beta-D-glucopyranosyloxy)octadec-4-en-3-ol///(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl beta-D-glucopyranoside///(2S,3R,4E)-beta-D-glucopyranosyl-(1'<->1)-2-amino-4-octadecene-1,3-diol///52050-17-6///AC1NQX8M///beta-D-glucosylsphingosine///Glucosyl-C18-sphingosine///SCHEMBL9746342///CHEBI:71981///ZINC8218159///C03108///2-Amino-3-hydroxy-4-octadecenyl |A-D-Glucopyranoside///(2S,3R,4E)-2-Amino-3-hydroxy-4-octadecenyl |A-D-Glucopyranoside///(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol",null,5539,"ND","GenotypeAN2",32738.35596,13800.628698,2.37223656084,0.0494433199616,"479.0754@3.94",0.17322760197,3.94]
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0.00054857990946]",0.0416392750569,"HHJTWTPUPVQKNA-DWSXXLTBSA-N",41374,{"$nulls":3},"C24H47NO7","HMDB00648","http://www.hmdb.ca/metabolites/HMDB00648",null,"InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18?,19?,20-,21+,22+,23-,24?/m1/s1","HHJTWTPUPVQKNA-DWSXXLTBSA-N",{"$nulls":6},461.335252844,"PSYCHOSINE","InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3","HHJTWTPUPVQKNA-UHFFFAOYSA-N","InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18?,19?,20-,21+,22+,23-,24?/m1/s1","HHJTWTPUPVQKNA-DWSXXLTBSA-N",0,1,0,22833541,"http://pubchem.ncbi.nlm.nih.gov/compound/22833541","hmdb","PSYCHOSINE///Sphingosine galactoside///erythro-Psychosine///HMDB00648///2-amino-3-hydroxy-4-octadecenyl Galactopyranoside///(E)-DL-erythro-b-D-2-amino-3-hydroxy-4-octadecenyl Galactopyranoside///(E)-DL-erythro-beta-delta-2-amino-3-hydroxy-4-octadecenyl Galactopyranoside///[R-[R*,S*-(E)]]-2-amino-3-hydroxy-4-octadecenyl b-D-Galactopyranoside///[R-[R*,S*-(E)]]-2-amino-3-hydroxy-4-octadecenyl b-delta-Galactopyranoside",null,41374,{"$nulls":3},"C24H47NO7","HMDB00648","http://www.hmdb.ca/metabolites/HMDB00648",null,"InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18?,19?,20-,21+,22+,23-,24?/m1/s1","HHJTWTPUPVQKNA-DWSXXLTBSA-N",{"$nulls":6},461.335252844,"PSYCHOSINE","InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3","HHJTWTPUPVQKNA-UHFFFAOYSA-N","InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18?,19?,20-,21+,22+,23-,24?/m1/s1","HHJTWTPUPVQKNA-DWSXXLTBSA-N",0,1,0,22833541,"http://pubchem.ncbi.nlm.nih.gov/compound/22833541","hmdb","PSYCHOSINE///Sphingosine galactoside///erythro-Psychosine///HMDB00648///2-amino-3-hydroxy-4-octadecenyl Galactopyranoside///(E)-DL-erythro-b-D-2-amino-3-hydroxy-4-octadecenyl Galactopyranoside///(E)-DL-erythro-beta-delta-2-amino-3-hydroxy-4-octadecenyl Galactopyranoside///[R-[R*,S*-(E)]]-2-amino-3-hydroxy-4-octadecenyl b-D-Galactopyranoside///[R-[R*,S*-(E)]]-2-amino-3-hydroxy-4-octadecenyl b-delta-Galactopyranoside",null,1083,"ND","GenotypeAN2",1020032.15715,388555.834125,2.62518811343,0.0341506251218,"479.1182@3.23",0.138660357381,3.23]
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A fungicide used for control of leaf blotch, leaf rust and powdery mildew on wheat and other fungal diseases on cucumbers, tomatoes and grapes.","C22H22ClNO4",{"$nulls":3},"InChI=1S/C22H22ClNO4/c1-16(8-9-17-10-12-19(23)13-11-17)24-28-14-18-6-4-5-7-20(18)21(15-26-2)22(25)27-3/h4-13,15H,14H2,1-3H3/b9-8+,21-15+,24-16+","VMNULHCTRPXWFJ-UJSVPXBISA-N",{"$nulls":6},399.123735864,"UNII-5C468L9CJO","InChI=1S/C22H22ClNO4/c1-16(8-9-17-10-12-19(23)13-11-17)24-28-14-18-6-4-5-7-20(18)21(15-26-2)22(25)27-3/h4-13,15H,14H2,1-3H3","VMNULHCTRPXWFJ-UHFFFAOYSA-N","InChI=1S/C22H22ClNO4/c1-16(8-9-17-10-12-19(23)13-11-17)24-28-14-18-6-4-5-7-20(18)21(15-26-2)22(25)27-3/h4-13,15H,14H2,1-3H3/b9-8+,21-15+,24-16+","VMNULHCTRPXWFJ-UJSVPXBISA-N",0,1,0,59649244,"http://pubchem.ncbi.nlm.nih.gov/compound/59649244","chebi","UNII-5C468L9CJO///5C468L9CJO///CHEBI:83187///Enestroburin///Enoxastrobin///Xiwojunzhi///Methyl (alphaE)-2-((((E)-((2E)-3-(4-chlorophenyl)-1-methyl-2-propen-1-ylidene)amino)oxy]methyl)-alpha-(methoxymethylene)benzeneaceate///methyl (alphaE)-2-[[[(E)-[(2E)-3-(4-chlorophenyl)-1-methyl-2-propen-1-ylidene]amino]oxy]methyl]-alpha-(methoxymethylene)benzeneaceate///Enoxastrobin [ISO]///SCHEMBL9607629///SYP Z071///CHEMBL2228359///238410-11-2///methyl (2E)-2-{2-[({(E)-[(2E)-3-(4-chlorophenyl)-1-methylprop-2-enylidene]amino}oxy)methyl]phenyl}-3-methoxyacrylate///methyl (2E)-2-{2-[({(E)-[(3E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino}oxy)methyl]phenyl}-3-methoxyprop-2-enoate",null,128827,"CHEBI:83187","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83187","An enoate ester that is the methyl ester of (2E)-2-{2-[({(E)-[(3E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino}oxy)methyl]phenyl}-3-methoxyprop-2-enoic acid. A fungicide used for control of leaf blotch, leaf rust and powdery mildew on wheat and other fungal diseases on cucumbers, tomatoes and grapes.","C22H22ClNO4",{"$nulls":3},"InChI=1S/C22H22ClNO4/c1-16(8-9-17-10-12-19(23)13-11-17)24-28-14-18-6-4-5-7-20(18)21(15-26-2)22(25)27-3/h4-13,15H,14H2,1-3H3/b9-8+,21-15+,24-16+","VMNULHCTRPXWFJ-UJSVPXBISA-N",{"$nulls":6},399.123735864,"UNII-5C468L9CJO","InChI=1S/C22H22ClNO4/c1-16(8-9-17-10-12-19(23)13-11-17)24-28-14-18-6-4-5-7-20(18)21(15-26-2)22(25)27-3/h4-13,15H,14H2,1-3H3","VMNULHCTRPXWFJ-UHFFFAOYSA-N","InChI=1S/C22H22ClNO4/c1-16(8-9-17-10-12-19(23)13-11-17)24-28-14-18-6-4-5-7-20(18)21(15-26-2)22(25)27-3/h4-13,15H,14H2,1-3H3/b9-8+,21-15+,24-16+","VMNULHCTRPXWFJ-UJSVPXBISA-N",0,1,0,59649244,"http://pubchem.ncbi.nlm.nih.gov/compound/59649244","chebi","UNII-5C468L9CJO///5C468L9CJO///CHEBI:83187///Enestroburin///Enoxastrobin///Xiwojunzhi///Methyl (alphaE)-2-((((E)-((2E)-3-(4-chlorophenyl)-1-methyl-2-propen-1-ylidene)amino)oxy]methyl)-alpha-(methoxymethylene)benzeneaceate///methyl (alphaE)-2-[[[(E)-[(2E)-3-(4-chlorophenyl)-1-methyl-2-propen-1-ylidene]amino]oxy]methyl]-alpha-(methoxymethylene)benzeneaceate///Enoxastrobin [ISO]///SCHEMBL9607629///SYP Z071///CHEMBL2228359///238410-11-2///methyl (2E)-2-{2-[({(E)-[(2E)-3-(4-chlorophenyl)-1-methylprop-2-enylidene]amino}oxy)methyl]phenyl}-3-methoxyacrylate///methyl (2E)-2-{2-[({(E)-[(3E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino}oxy)methyl]phenyl}-3-methoxyprop-2-enoate",null,846,"ND","GenotypeAN2",5150047.8621,1991369.02785,2.58618457456,0.0361451206846,"417.1415@2.69",0.143948571771,2.69]
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A fungicide used for control of leaf blotch, leaf rust and powdery mildew on wheat and other fungal diseases on cucumbers, tomatoes and grapes.","C22H22ClNO4",{"$nulls":3},"InChI=1S/C22H22ClNO4/c1-16(8-9-17-10-12-19(23)13-11-17)24-28-14-18-6-4-5-7-20(18)21(15-26-2)22(25)27-3/h4-13,15H,14H2,1-3H3/b9-8+,21-15+,24-16+","VMNULHCTRPXWFJ-UJSVPXBISA-N",{"$nulls":6},399.123735864,"UNII-5C468L9CJO","InChI=1S/C22H22ClNO4/c1-16(8-9-17-10-12-19(23)13-11-17)24-28-14-18-6-4-5-7-20(18)21(15-26-2)22(25)27-3/h4-13,15H,14H2,1-3H3","VMNULHCTRPXWFJ-UHFFFAOYSA-N","InChI=1S/C22H22ClNO4/c1-16(8-9-17-10-12-19(23)13-11-17)24-28-14-18-6-4-5-7-20(18)21(15-26-2)22(25)27-3/h4-13,15H,14H2,1-3H3/b9-8+,21-15+,24-16+","VMNULHCTRPXWFJ-UJSVPXBISA-N",0,1,0,59649244,"http://pubchem.ncbi.nlm.nih.gov/compound/59649244","chebi","UNII-5C468L9CJO///5C468L9CJO///CHEBI:83187///Enestroburin///Enoxastrobin///Xiwojunzhi///Methyl (alphaE)-2-((((E)-((2E)-3-(4-chlorophenyl)-1-methyl-2-propen-1-ylidene)amino)oxy]methyl)-alpha-(methoxymethylene)benzeneaceate///methyl (alphaE)-2-[[[(E)-[(2E)-3-(4-chlorophenyl)-1-methyl-2-propen-1-ylidene]amino]oxy]methyl]-alpha-(methoxymethylene)benzeneaceate///Enoxastrobin [ISO]///SCHEMBL9607629///SYP Z071///CHEMBL2228359///238410-11-2///methyl (2E)-2-{2-[({(E)-[(2E)-3-(4-chlorophenyl)-1-methylprop-2-enylidene]amino}oxy)methyl]phenyl}-3-methoxyacrylate///methyl (2E)-2-{2-[({(E)-[(3E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino}oxy)methyl]phenyl}-3-methoxyprop-2-enoate",null,128827,"CHEBI:83187","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83187","An enoate ester that is the methyl ester of (2E)-2-{2-[({(E)-[(3E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino}oxy)methyl]phenyl}-3-methoxyprop-2-enoic acid. A fungicide used for control of leaf blotch, leaf rust and powdery mildew on wheat and other fungal diseases on cucumbers, tomatoes and grapes.","C22H22ClNO4",{"$nulls":3},"InChI=1S/C22H22ClNO4/c1-16(8-9-17-10-12-19(23)13-11-17)24-28-14-18-6-4-5-7-20(18)21(15-26-2)22(25)27-3/h4-13,15H,14H2,1-3H3/b9-8+,21-15+,24-16+","VMNULHCTRPXWFJ-UJSVPXBISA-N",{"$nulls":6},399.123735864,"UNII-5C468L9CJO","InChI=1S/C22H22ClNO4/c1-16(8-9-17-10-12-19(23)13-11-17)24-28-14-18-6-4-5-7-20(18)21(15-26-2)22(25)27-3/h4-13,15H,14H2,1-3H3","VMNULHCTRPXWFJ-UHFFFAOYSA-N","InChI=1S/C22H22ClNO4/c1-16(8-9-17-10-12-19(23)13-11-17)24-28-14-18-6-4-5-7-20(18)21(15-26-2)22(25)27-3/h4-13,15H,14H2,1-3H3/b9-8+,21-15+,24-16+","VMNULHCTRPXWFJ-UJSVPXBISA-N",0,1,0,59649244,"http://pubchem.ncbi.nlm.nih.gov/compound/59649244","chebi","UNII-5C468L9CJO///5C468L9CJO///CHEBI:83187///Enestroburin///Enoxastrobin///Xiwojunzhi///Methyl (alphaE)-2-((((E)-((2E)-3-(4-chlorophenyl)-1-methyl-2-propen-1-ylidene)amino)oxy]methyl)-alpha-(methoxymethylene)benzeneaceate///methyl (alphaE)-2-[[[(E)-[(2E)-3-(4-chlorophenyl)-1-methyl-2-propen-1-ylidene]amino]oxy]methyl]-alpha-(methoxymethylene)benzeneaceate///Enoxastrobin [ISO]///SCHEMBL9607629///SYP Z071///CHEMBL2228359///238410-11-2///methyl (2E)-2-{2-[({(E)-[(2E)-3-(4-chlorophenyl)-1-methylprop-2-enylidene]amino}oxy)methyl]phenyl}-3-methoxyacrylate///methyl (2E)-2-{2-[({(E)-[(3E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino}oxy)methyl]phenyl}-3-methoxyprop-2-enoate",null,846,"ND","GenotypeAN2",5150047.8621,1991369.02785,2.58618457456,0.0361451206846,"417.1415@2.69",0.143948571771,2.69]
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ester",null,70434,"CHEBI:111372","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:111372",null,"C19H19N3O3",{"$nulls":3},"InChI=1S/C19H19N3O3/c1-12-8-16-17(9-13(12)2)22(11-20-16)10-18(23)21-15-7-5-4-6-14(15)19(24)25-3/h4-9,11H,10H2,1-3H3,(H,21,23)","LSNVXZMZSSMVNR-UHFFFAOYSA-N",{"$nulls":6},337.142641468,"BAS 03110057","InChI=1S/C19H19N3O3/c1-12-8-16-17(9-13(12)2)22(11-20-16)10-18(23)21-15-7-5-4-6-14(15)19(24)25-3/h4-9,11H,10H2,1-3H3,(H,21,23)","LSNVXZMZSSMVNR-UHFFFAOYSA-N","InChI=1S/C19H19N3O3/c1-12-8-16-17(9-13(12)2)22(11-20-16)10-18(23)21-15-7-5-4-6-14(15)19(24)25-3/h4-9,11H,10H2,1-3H3,(H,21,23)","LSNVXZMZSSMVNR-UHFFFAOYSA-N",0,1,0,770793,"http://pubchem.ncbi.nlm.nih.gov/compound/770793","chebi","BAS 03110057///AC1LGGL2///regid7972160///Ambcb6919523///Oprea1_187446///MLS000112898///CHEMBL1401086///HMS2470N11///ZINC252994///ZINC00252994///AKOS000662176///MCULE-2863065836///SMR000108806///methyl 2-[[2-(5,6-dimethylbenzimidazol-1-yl)acetyl]amino]benzoate///2-[2-(5,6-Dimethyl-benzoimidazol-1-yl)-acetylamino]-benzoic acid methyl ester",null,5818,"ND","GenotypeAN2",-20695.7432616,7718.8608063,-2.68119140647,0.0314848687852,"355.2115@10.07",0.132543218538,10.07]
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2-O-b-D-glucoside","InChI=1S/C16H28O7/c1-15(2)7-4-9(18)16(3,5-7)14(15)23-13-12(21)11(20)10(19)8(6-17)22-13/h7-14,17-21H,4-6H2,1-3H3","ZXTOJNKDXKFQAG-UHFFFAOYSA-N","InChI=1S/C16H28O7/c1-15(2)7-4-9(18)16(3,5-7)14(15)23-13-12(21)11(20)10(19)8(6-17)22-13/h7-14,17-21H,4-6H2,1-3H3","ZXTOJNKDXKFQAG-UHFFFAOYSA-N",0,1,0,null,null,"hmdb","(1R,2R,4S,6R)-2,6-Fenchanediol 2-O-b-D-glucoside",null,157912,{"$nulls":3},"C16H28O7","HMDB33220","http://www.hmdb.ca/metabolites/HMDB33220",null,"InChI=1S/C16H28O7/c1-15(2)7-4-9(18)16(3,5-7)14(15)23-13-12(21)11(20)10(19)8(6-17)22-13/h7-14,17-21H,4-6H2,1-3H3","ZXTOJNKDXKFQAG-UHFFFAOYSA-N",{"$nulls":6},332.183503236,"(1R,2R,4S,6R)-2,6-Fenchanediol 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residues.","C17H24N4O3",{"$nulls":3},"InChI=1S/C17H24N4O3/c18-8-4-3-6-13(19)16(22)21-15(17(23)24)9-11-10-20-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,15,20H,3-4,6,8-9,18-19H2,(H,21,22)(H,23,24)/t13-,15-/m0/s1","RVKIPWVMZANZLI-ZFWWWQNUSA-N",{"$nulls":6},332.184840628,"Lys-trp","InChI=1S/C17H24N4O3/c18-8-4-3-6-13(19)16(22)21-15(17(23)24)9-11-10-20-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,15,20H,3-4,6,8-9,18-19H2,(H,21,22)(H,23,24)","RVKIPWVMZANZLI-UHFFFAOYSA-N","InChI=1S/C17H24N4O3/c18-8-4-3-6-13(19)16(22)21-15(17(23)24)9-11-10-20-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,15,20H,3-4,6,8-9,18-19H2,(H,21,22)(H,23,24)/t13-,15-/m0/s1","RVKIPWVMZANZLI-ZFWWWQNUSA-N",0,1,0,4369395,"http://pubchem.ncbi.nlm.nih.gov/compound/4369395","chebi","Lys-trp///H-LYS-TRP-OH///LYSYL-TRYPTOPHAN///CHEMBL169360///CHEBI:74569///lysyltryptophan///50674-18-5///L-Lys-L-Trp///L-lysyl-L-tryptophan///AC1NA00L///SCHEMBL1939435///CTK7E7754///ZINC2384979///BDBM50001946///2-(6-Amino-2-aminomethyl-hexanoylamino)-3-(1H-indol-3-yl)-propionic acid///(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid",null,110279,"CHEBI:74569","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74569","A dipeptide formed from L-lysine and L-tryptophan residues.","C17H24N4O3",{"$nulls":3},"InChI=1S/C17H24N4O3/c18-8-4-3-6-13(19)16(22)21-15(17(23)24)9-11-10-20-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,15,20H,3-4,6,8-9,18-19H2,(H,21,22)(H,23,24)/t13-,15-/m0/s1","RVKIPWVMZANZLI-ZFWWWQNUSA-N",{"$nulls":6},332.184840628,"Lys-trp","InChI=1S/C17H24N4O3/c18-8-4-3-6-13(19)16(22)21-15(17(23)24)9-11-10-20-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,15,20H,3-4,6,8-9,18-19H2,(H,21,22)(H,23,24)","RVKIPWVMZANZLI-UHFFFAOYSA-N","InChI=1S/C17H24N4O3/c18-8-4-3-6-13(19)16(22)21-15(17(23)24)9-11-10-20-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,15,20H,3-4,6,8-9,18-19H2,(H,21,22)(H,23,24)/t13-,15-/m0/s1","RVKIPWVMZANZLI-ZFWWWQNUSA-N",0,1,0,4369395,"http://pubchem.ncbi.nlm.nih.gov/compound/4369395","chebi","Lys-trp///H-LYS-TRP-OH///LYSYL-TRYPTOPHAN///CHEMBL169360///CHEBI:74569///lysyltryptophan///50674-18-5///L-Lys-L-Trp///L-lysyl-L-tryptophan///AC1NA00L///SCHEMBL1939435///CTK7E7754///ZINC2384979///BDBM50001946///2-(6-Amino-2-aminomethyl-hexanoylamino)-3-(1H-indol-3-yl)-propionic acid///(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid",null,2484,"ND","GenotypeAN2",51809.2461,17573.8856095,2.94808144602,0.0214652971285,"355.1590@8.44",0.107373912282,8.44]
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0.00054857990946]",4.4063483895E-3,"UIQJPTIJLALAGB-UHFFFAOYSA-N",121434,{"$nulls":3},"C10H12O5","HMDB41665","http://www.hmdb.ca/metabolites/HMDB41665",null,"InChI=1S/C10H12O5/c1-15-9-3-2-6(4-7(9)11)5-8(12)10(13)14/h2-4,8,11-12H,5H2,1H3,(H,13,14)","UIQJPTIJLALAGB-UHFFFAOYSA-N",{"$nulls":6},212.068473484,"3-Hydroxy-4-methoxyphenyllactic acid","InChI=1S/C10H12O5/c1-15-9-3-2-6(4-7(9)11)5-8(12)10(13)14/h2-4,8,11-12H,5H2,1H3,(H,13,14)","UIQJPTIJLALAGB-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-15-9-3-2-6(4-7(9)11)5-8(12)10(13)14/h2-4,8,11-12H,5H2,1H3,(H,13,14)","UIQJPTIJLALAGB-UHFFFAOYSA-N",0,1,0,21677754,"http://pubchem.ncbi.nlm.nih.gov/compound/21677754","hmdb","3-Hydroxy-4-methoxyphenyllactic acid///2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid",null,121434,{"$nulls":3},"C10H12O5","HMDB41665","http://www.hmdb.ca/metabolites/HMDB41665",null,"InChI=1S/C10H12O5/c1-15-9-3-2-6(4-7(9)11)5-8(12)10(13)14/h2-4,8,11-12H,5H2,1H3,(H,13,14)","UIQJPTIJLALAGB-UHFFFAOYSA-N",{"$nulls":6},212.068473484,"3-Hydroxy-4-methoxyphenyllactic acid","InChI=1S/C10H12O5/c1-15-9-3-2-6(4-7(9)11)5-8(12)10(13)14/h2-4,8,11-12H,5H2,1H3,(H,13,14)","UIQJPTIJLALAGB-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-15-9-3-2-6(4-7(9)11)5-8(12)10(13)14/h2-4,8,11-12H,5H2,1H3,(H,13,14)","UIQJPTIJLALAGB-UHFFFAOYSA-N",0,1,0,21677754,"http://pubchem.ncbi.nlm.nih.gov/compound/21677754","hmdb","3-Hydroxy-4-methoxyphenyllactic acid///2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid",null,5941,"ND","GenotypeAN2",-24324.6152325,9898.83410383,-2.45732123373,0.0436363347345,"213.0774@2.93",0.161222036418,2.93]
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(198.09161376953125, 11463.6416015625), (199.09967041015625, 16212.88671875), (212.03778076171875, 9981.904296875), (212.056396484375, 8502.1318359375), (212.107666015625, 18453.48046875), (212.16659545898438, 4347.42724609375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RCWJMKCTHJPXJV-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0011588710078,"RCWJMKCTHJPXJV-UHFFFAOYSA-N",105512,"CHEBI:19363","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:19363","A member of the class of benzoquinones that is 1,4-benzoquinone in which the hydrogens at positions 2 and 5 are replaced by aziridin-1-yl groups.","C10H10N2O2",{"$nulls":3},"InChI=1S/C10H10N2O2/c13-9-6-8(12-3-4-12)10(14)5-7(9)11-1-2-11/h5-6H,1-4H2","RCWJMKCTHJPXJV-UHFFFAOYSA-N",{"$nulls":6},190.07422756,"Ethylenimine quinone","InChI=1S/C10H10N2O2/c13-9-6-8(12-3-4-12)10(14)5-7(9)11-1-2-11/h5-6H,1-4H2","RCWJMKCTHJPXJV-UHFFFAOYSA-N","InChI=1S/C10H10N2O2/c13-9-6-8(12-3-4-12)10(14)5-7(9)11-1-2-11/h5-6H,1-4H2","RCWJMKCTHJPXJV-UHFFFAOYSA-N",0,1,0,95715,"http://pubchem.ncbi.nlm.nih.gov/compound/95715","chebi","Ethylenimine quinone///Quinone I///2,5-Bisethyleneiminebenzoquinone///2,5-Diaziridinyl-1,4-benzoquinone///2,5-Bis(1-aziridinyl)-p-benzoquinone///2,5-Bis(aziridino)-1,4-benzoquinone///2,5-Bis(aziridino)benzoquinone///2,5-Bis-ethyleniminobenzoquinone///TW 13///2,5-Bis(1-aziridinyl)-1,4-benzoquinone///2,5-Bis(1-aziridynyl)benzoquinone///3,6-diaziridinyl-1,4-benzoquinone///ENT 50702///MC 688///Chinon I [German]///2,5-Di(ethyleneimino)-1,4-benzoquinone///2,5-Bis(ethyleneimino)-1,4-benzoquinone///2,5-Bis(1-aziridinyl)-2,5-cyclohexadiene-1,4-dione///Bayer G4073///Bayer G 4073///526-62-5///PBE (VAN)///CHEBI:19363///NSC30706///2,5-Bisaethyleniminobenzochinon-1,4///NSC 30706///2,5-bis(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione///Benzoquinone, 2,5-bis(1-aziridino)-///BRN 0169182///2,5,-bisethylene-imine-1,4-benzoquinone///p-Benzoquinone, 2,5-bis(1-aziridinyl)-///2,5,-bis(ethyleneimine)-1,4-benzoquinone///AI3-50702///2,5-bis(aziridin-1-yl)-1,4-benzoquinone///2,5-Bis-aethyleniminobenzochinon-1,4 [German]///DZQ///DB///diethyleneiminebenzoquinone///2,5-diaziridinylbenzoquinone///Chinon I///3,6-DZQ///DZQ-3,6///MC-688///AC1Q6AAK///AC1L3UY0///Neuro_000016///CHEMBL72536///SCHEMBL1676679///CTK8D6313///ZINC1661246",null,105512,"CHEBI:19363","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:19363","A member of the class of benzoquinones that is 1,4-benzoquinone in which the hydrogens at positions 2 and 5 are replaced by aziridin-1-yl groups.","C10H10N2O2",{"$nulls":3},"InChI=1S/C10H10N2O2/c13-9-6-8(12-3-4-12)10(14)5-7(9)11-1-2-11/h5-6H,1-4H2","RCWJMKCTHJPXJV-UHFFFAOYSA-N",{"$nulls":6},190.07422756,"Ethylenimine quinone","InChI=1S/C10H10N2O2/c13-9-6-8(12-3-4-12)10(14)5-7(9)11-1-2-11/h5-6H,1-4H2","RCWJMKCTHJPXJV-UHFFFAOYSA-N","InChI=1S/C10H10N2O2/c13-9-6-8(12-3-4-12)10(14)5-7(9)11-1-2-11/h5-6H,1-4H2","RCWJMKCTHJPXJV-UHFFFAOYSA-N",0,1,0,95715,"http://pubchem.ncbi.nlm.nih.gov/compound/95715","chebi","Ethylenimine quinone///Quinone I///2,5-Bisethyleneiminebenzoquinone///2,5-Diaziridinyl-1,4-benzoquinone///2,5-Bis(1-aziridinyl)-p-benzoquinone///2,5-Bis(aziridino)-1,4-benzoquinone///2,5-Bis(aziridino)benzoquinone///2,5-Bis-ethyleniminobenzoquinone///TW 13///2,5-Bis(1-aziridinyl)-1,4-benzoquinone///2,5-Bis(1-aziridynyl)benzoquinone///3,6-diaziridinyl-1,4-benzoquinone///ENT 50702///MC 688///Chinon I [German]///2,5-Di(ethyleneimino)-1,4-benzoquinone///2,5-Bis(ethyleneimino)-1,4-benzoquinone///2,5-Bis(1-aziridinyl)-2,5-cyclohexadiene-1,4-dione///Bayer G4073///Bayer G 4073///526-62-5///PBE (VAN)///CHEBI:19363///NSC30706///2,5-Bisaethyleniminobenzochinon-1,4///NSC 30706///2,5-bis(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione///Benzoquinone, 2,5-bis(1-aziridino)-///BRN 0169182///2,5,-bisethylene-imine-1,4-benzoquinone///p-Benzoquinone, 2,5-bis(1-aziridinyl)-///2,5,-bis(ethyleneimine)-1,4-benzoquinone///AI3-50702///2,5-bis(aziridin-1-yl)-1,4-benzoquinone///2,5-Bis-aethyleniminobenzochinon-1,4 [German]///DZQ///DB///diethyleneiminebenzoquinone///2,5-diaziridinylbenzoquinone///Chinon I///3,6-DZQ///DZQ-3,6///MC-688///AC1Q6AAK///AC1L3UY0///Neuro_000016///CHEMBL72536///SCHEMBL1676679///CTK8D6313///ZINC1661246",null,5941,"ND","GenotypeAN2",-24324.6152325,9898.83410383,-2.45732123373,0.0436363347345,"213.0774@2.93",0.161222036418,2.93]
[213,8.4609702,792923.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.769752502441406, 1563.8123779296875), (51.893772125244141, 1396.2034912109375), (63.147918701171875, 1737.9578857421875), (73.72650146484375, 1891.0413818359375), (83.086532592773438, 2644.6953125), (88.076560974121094, 18256.8046875), (88.934326171875, 2124.025390625), (95.086334228515625, 2704.83935546875), (130.93325805664062, 2111.8916015625), (131.93028259277344, 3684.953125), (149.94050598144531, 11583.943359375), (172.95658874511719, 2503.140380859375), (185.07147216796875, 45672.52734375), (186.0555419921875, 2831.90234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UIQJPTIJLALAGB-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",5.48046588263E-4,"UIQJPTIJLALAGB-UHFFFAOYSA-N",121434,{"$nulls":3},"C10H12O5","HMDB41665","http://www.hmdb.ca/metabolites/HMDB41665",null,"InChI=1S/C10H12O5/c1-15-9-3-2-6(4-7(9)11)5-8(12)10(13)14/h2-4,8,11-12H,5H2,1H3,(H,13,14)","UIQJPTIJLALAGB-UHFFFAOYSA-N",{"$nulls":6},212.068473484,"3-Hydroxy-4-methoxyphenyllactic acid","InChI=1S/C10H12O5/c1-15-9-3-2-6(4-7(9)11)5-8(12)10(13)14/h2-4,8,11-12H,5H2,1H3,(H,13,14)","UIQJPTIJLALAGB-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-15-9-3-2-6(4-7(9)11)5-8(12)10(13)14/h2-4,8,11-12H,5H2,1H3,(H,13,14)","UIQJPTIJLALAGB-UHFFFAOYSA-N",0,1,0,21677754,"http://pubchem.ncbi.nlm.nih.gov/compound/21677754","hmdb","3-Hydroxy-4-methoxyphenyllactic acid///2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid",null,121434,{"$nulls":3},"C10H12O5","HMDB41665","http://www.hmdb.ca/metabolites/HMDB41665",null,"InChI=1S/C10H12O5/c1-15-9-3-2-6(4-7(9)11)5-8(12)10(13)14/h2-4,8,11-12H,5H2,1H3,(H,13,14)","UIQJPTIJLALAGB-UHFFFAOYSA-N",{"$nulls":6},212.068473484,"3-Hydroxy-4-methoxyphenyllactic acid","InChI=1S/C10H12O5/c1-15-9-3-2-6(4-7(9)11)5-8(12)10(13)14/h2-4,8,11-12H,5H2,1H3,(H,13,14)","UIQJPTIJLALAGB-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-15-9-3-2-6(4-7(9)11)5-8(12)10(13)14/h2-4,8,11-12H,5H2,1H3,(H,13,14)","UIQJPTIJLALAGB-UHFFFAOYSA-N",0,1,0,21677754,"http://pubchem.ncbi.nlm.nih.gov/compound/21677754","hmdb","3-Hydroxy-4-methoxyphenyllactic acid///2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid",null,5941,"ND","GenotypeAN2",-24324.6152325,9898.83410383,-2.45732123373,0.0436363347345,"213.0774@2.93",0.161222036418,2.93]
[213,3.7957582,2057932.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.805168151855469, 1588.2393798828125), (77.353462219238281, 1973.359375), (79.294166564941406, 2069.381103515625), (84.960334777832031, 8015.45849609375), (88.076385498046875, 34903.7734375), (88.953346252441406, 8225.482421875), (89.906959533691406, 2432.779541015625), (90.903831481933594, 3969.454833984375), (105.0335693359375, 2036.630126953125), (112.07688140869141, 1888.24072265625), (113.56233978271484, 1921.9471435546875), (113.96430206298828, 2384.27294921875), (121.25039672851562, 2116.31298828125), (122.18618011474609, 1874.4892578125), (123.80313110351562, 2125.377685546875), (130.93336486816406, 11586.3984375), (131.93013000488281, 21741.03515625), (136.04026794433594, 6983.1357421875), (143.03791809082031, 2041.4713134765625), (148.94412231445312, 19469.365234375), (149.9407958984375, 60008.828125), (169.97248840332031, 10712.1533203125), (172.95625305175781, 4351.10693359375), (172.97770690917969, 3115.991943359375), (185.07138061523438, 101023.4609375), (186.05514526367188, 12694.486328125), (186.07234191894531, 3484.553466796875), (212.10786437988281, 16168.9794921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RDKUKASDVXOIBR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000863094462792,"RDKUKASDVXOIBR-UHFFFAOYSA-N",194468,null,null,"No description","C10H12O5",{"$nulls":3},"InChI=1S/C10H12O5/c1-6(5-9(12)13)15-8-4-2-3-7(11)10(8)14/h2-4,6,11,14H,5H2,1H3,(H,12,13)","RDKUKASDVXOIBR-UHFFFAOYSA-N",{"$nulls":6},212.068473484,"Untitled","InChI=1S/C10H12O5/c1-6(5-9(12)13)15-8-4-2-3-7(11)10(8)14/h2-4,6,11,14H,5H2,1H3,(H,12,13)","RDKUKASDVXOIBR-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-6(5-9(12)13)15-8-4-2-3-7(11)10(8)14/h2-4,6,11,14H,5H2,1H3,(H,12,13)","RDKUKASDVXOIBR-UHFFFAOYSA-N",0,0,0,{"$nulls":5},194468,null,null,"No description","C10H12O5",{"$nulls":3},"InChI=1S/C10H12O5/c1-6(5-9(12)13)15-8-4-2-3-7(11)10(8)14/h2-4,6,11,14H,5H2,1H3,(H,12,13)","RDKUKASDVXOIBR-UHFFFAOYSA-N",{"$nulls":6},212.068473484,"Untitled","InChI=1S/C10H12O5/c1-6(5-9(12)13)15-8-4-2-3-7(11)10(8)14/h2-4,6,11,14H,5H2,1H3,(H,12,13)","RDKUKASDVXOIBR-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-6(5-9(12)13)15-8-4-2-3-7(11)10(8)14/h2-4,6,11,14H,5H2,1H3,(H,12,13)","RDKUKASDVXOIBR-UHFFFAOYSA-N",0,0,0,{"$nulls":5},5941,"ND","GenotypeAN2",-24324.6152325,9898.83410383,-2.45732123373,0.0436363347345,"213.0774@2.93",0.161222036418,2.93]
[213,9.5635046,554863.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.547088623046875, 1564.8148193359375), (71.613151550292969, 1768.8819580078125), (77.935989379882812, 1976.002197265625), (88.076637268066406, 7296.39599609375), (102.96656036376953, 1569.2012939453125), (111.95977020263672, 1805.73388671875), (115.35938262939453, 2322.55126953125), (124.34819030761719, 1753.7213134765625), (149.93992614746094, 3448.40478515625), (185.07124328613281, 28152.8203125), (186.05552673339844, 4016.398193359375), (212.10586547851562, 2059.91552734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OHFUJVGMWXATSG-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000296600362971,"OHFUJVGMWXATSG-UHFFFAOYSA-N",87076,{"$nulls":3},"C10H12O5","HMDB34493","http://www.hmdb.ca/metabolites/HMDB34493",null,"InChI=1S/C10H12O5/c11-2-5-3-14-9(13)8-6(5)1-7(12)10(8)4-15-10/h1,3,7-9,11-13H,2,4H2","OHFUJVGMWXATSG-UHFFFAOYSA-N",{"$nulls":6},212.068473484,"Valtrate","InChI=1S/C10H12O5/c11-2-5-3-14-9(13)8-6(5)1-7(12)10(8)4-15-10/h1,3,7-9,11-13H,2,4H2","OHFUJVGMWXATSG-UHFFFAOYSA-N","InChI=1S/C10H12O5/c11-2-5-3-14-9(13)8-6(5)1-7(12)10(8)4-15-10/h1,3,7-9,11-13H,2,4H2","OHFUJVGMWXATSG-UHFFFAOYSA-N",0,1,0,null,null,"hmdb","Baldrisedon///Halazuchrome B///Valepotriate///Valepotriatum///Valtratum",null,87076,{"$nulls":3},"C10H12O5","HMDB34493","http://www.hmdb.ca/metabolites/HMDB34493",null,"InChI=1S/C10H12O5/c11-2-5-3-14-9(13)8-6(5)1-7(12)10(8)4-15-10/h1,3,7-9,11-13H,2,4H2","OHFUJVGMWXATSG-UHFFFAOYSA-N",{"$nulls":6},212.068473484,"Valtrate","InChI=1S/C10H12O5/c11-2-5-3-14-9(13)8-6(5)1-7(12)10(8)4-15-10/h1,3,7-9,11-13H,2,4H2","OHFUJVGMWXATSG-UHFFFAOYSA-N","InChI=1S/C10H12O5/c11-2-5-3-14-9(13)8-6(5)1-7(12)10(8)4-15-10/h1,3,7-9,11-13H,2,4H2","OHFUJVGMWXATSG-UHFFFAOYSA-N",0,1,0,null,null,"hmdb","Baldrisedon///Halazuchrome B///Valepotriate///Valepotriatum///Valtratum",null,5941,"ND","GenotypeAN2",-24324.6152325,9898.83410383,-2.45732123373,0.0436363347345,"213.0774@2.93",0.161222036418,2.93]
[213,7.0092036,1359823.75,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.344211578369141, 1858.88330078125), (60.998268127441406, 1499.639404296875), (61.410320281982422, 1904.6292724609375), (69.66156005859375, 1890.542724609375), (84.960594177246094, 2671.3828125), (88.076530456542969, 24986.509765625), (88.95318603515625, 12728.3076171875), (89.789482116699219, 1985.01123046875), (89.906845092773438, 2849.423828125), (90.903846740722656, 4313.19091796875), (125.96436309814453, 2128.76611328125), (130.93318176269531, 15429.2666015625), (131.93020629882812, 12679.9873046875), (143.99772644042969, 2988.28076171875), (148.94371032714844, 19796.333984375), (149.94100952148438, 32988.51953125), (172.95770263671875, 2896.97900390625), (174.26387023925781, 2053.988037109375), (185.07135009765625, 65821.6328125), (186.05577087402344, 4684.48583984375), (212.107177734375, 4841.185546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SGBFJUIRAOMYRA-NUNKFHFFSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.42204884285e-06,"d":"1.42E-06"},"SGBFJUIRAOMYRA-NUNKFHFFSA-N",189230,null,null,"No description","C4H8BO8-",{"$nulls":3},"InChI=1S/C4H8BO8/c6-2-1-11-4(8)3(2,7)12-5(9,10)13-4/h2,6-10H,1H2/q-1/t2-,3+,4-/m0/s1","SGBFJUIRAOMYRA-NUNKFHFFSA-N",{"$nulls":6},195.031771196,"Untitled","InChI=1S/C4H8BO8/c6-2-1-11-4(8)3(2,7)12-5(9,10)13-4/h2,6-10H,1H2/q-1","SGBFJUIRAOMYRA-UHFFFAOYSA-N","InChI=1S/C4H8BO8/c6-2-1-11-4(8)3(2,7)12-5(9,10)13-4/h2,6-10H,1H2/q-1/t2-,3+,4-/m0/s1","SGBFJUIRAOMYRA-NUNKFHFFSA-N",0,0,-1,{"$nulls":5},189230,null,null,"No description","C4H8BO8-",{"$nulls":3},"InChI=1S/C4H8BO8/c6-2-1-11-4(8)3(2,7)12-5(9,10)13-4/h2,6-10H,1H2/q-1/t2-,3+,4-/m0/s1","SGBFJUIRAOMYRA-NUNKFHFFSA-N",{"$nulls":6},195.031771196,"Untitled","InChI=1S/C4H8BO8/c6-2-1-11-4(8)3(2,7)12-5(9,10)13-4/h2,6-10H,1H2/q-1","SGBFJUIRAOMYRA-UHFFFAOYSA-N","InChI=1S/C4H8BO8/c6-2-1-11-4(8)3(2,7)12-5(9,10)13-4/h2,6-10H,1H2/q-1/t2-,3+,4-/m0/s1","SGBFJUIRAOMYRA-NUNKFHFFSA-N",0,0,-1,{"$nulls":5},5941,"ND","GenotypeAN2",-24324.6152325,9898.83410383,-2.45732123373,0.0436363347345,"213.0774@2.93",0.161222036418,2.93]
[213,4.1482546,1431548544,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(62.038833618164062, 844294.875), (72.541900634765625, 861792.875), (73.606094360351562, 900712.375), (76.624900817871094, 923482.625), (83.390655517578125, 786104.625), (85.050270080566406, 914669.5), (96.784378051757812, 822554.3125), (99.58441162109375, 886502.0625), (101.60350799560547, 931009.375), (102.38713836669922, 826950.4375), (149.22080993652344, 834912.375), (185.07145690917969, 68437936.0), (186.05523681640625, 7806817.5), (186.07353210449219, 3418975.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RDKUKASDVXOIBR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00218555032788,"RDKUKASDVXOIBR-UHFFFAOYSA-N",194468,null,null,"No description","C10H12O5",{"$nulls":3},"InChI=1S/C10H12O5/c1-6(5-9(12)13)15-8-4-2-3-7(11)10(8)14/h2-4,6,11,14H,5H2,1H3,(H,12,13)","RDKUKASDVXOIBR-UHFFFAOYSA-N",{"$nulls":6},212.068473484,"Untitled","InChI=1S/C10H12O5/c1-6(5-9(12)13)15-8-4-2-3-7(11)10(8)14/h2-4,6,11,14H,5H2,1H3,(H,12,13)","RDKUKASDVXOIBR-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-6(5-9(12)13)15-8-4-2-3-7(11)10(8)14/h2-4,6,11,14H,5H2,1H3,(H,12,13)","RDKUKASDVXOIBR-UHFFFAOYSA-N",0,0,0,{"$nulls":5},194468,null,null,"No description","C10H12O5",{"$nulls":3},"InChI=1S/C10H12O5/c1-6(5-9(12)13)15-8-4-2-3-7(11)10(8)14/h2-4,6,11,14H,5H2,1H3,(H,12,13)","RDKUKASDVXOIBR-UHFFFAOYSA-N",{"$nulls":6},212.068473484,"Untitled","InChI=1S/C10H12O5/c1-6(5-9(12)13)15-8-4-2-3-7(11)10(8)14/h2-4,6,11,14H,5H2,1H3,(H,12,13)","RDKUKASDVXOIBR-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-6(5-9(12)13)15-8-4-2-3-7(11)10(8)14/h2-4,6,11,14H,5H2,1H3,(H,12,13)","RDKUKASDVXOIBR-UHFFFAOYSA-N",0,0,0,{"$nulls":5},5941,"ND","GenotypeAN2",-24324.6152325,9898.83410383,-2.45732123373,0.0436363347345,"213.0774@2.93",0.161222036418,2.93]
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[213,8.0755413,586787.6875,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.175788879394531, 1621.2967529296875), (55.709632873535156, 1402.5228271484375), (70.85406494140625, 1862.27490234375), (81.52899169921875, 1797.76611328125), (88.076400756835938, 12726.6708984375), (121.95767211914062, 2379.19189453125), (130.93336486816406, 3018.457763671875), (139.46844482421875, 2009.8291015625), (148.944091796875, 4577.2900390625), (158.74119567871094, 2030.67626953125), (174.19406127929688, 1748.943359375), (183.599853515625, 1747.72021484375), (185.07154846191406, 30655.21484375), (186.0555419921875, 3379.05908203125), (212.107177734375, 3210.09326171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QMVFVYSXZNMEBK-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000575215874941,"QMVFVYSXZNMEBK-UHFFFAOYSA-N",101391,"CHEBI:112728","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:112728",null,"C10H12O5",{"$nulls":3},"InChI=1S/C10H12O5/c11-3-6-1-7(4-12)9(14)10(15)8(2-6)5-13/h1-2,11-13H,3-5H2,(H,14,15)","QMVFVYSXZNMEBK-UHFFFAOYSA-N",{"$nulls":6},212.068473484,"MLS000766751","InChI=1S/C10H12O5/c11-3-6-1-7(4-12)9(14)10(15)8(2-6)5-13/h1-2,11-13H,3-5H2,(H,14,15)","QMVFVYSXZNMEBK-UHFFFAOYSA-N","InChI=1S/C10H12O5/c11-3-6-1-7(4-12)9(14)10(15)8(2-6)5-13/h1-2,11-13H,3-5H2,(H,14,15)","QMVFVYSXZNMEBK-UHFFFAOYSA-N",0,1,0,741311,"http://pubchem.ncbi.nlm.nih.gov/compound/741311","chebi","MLS000766751///2-hydroxy-3,5,7-tris(hydroxymethyl)cyclohepta-2,4,6-trien-1-one///SMR000339647///ST51001607///AC1LESOZ///Oprea1_823681///cid_741311///CHEMBL1409628///SCHEMBL12858757///BDBM96345///HMS2764B20///ZINC179220///AKOS001643092///MCULE-7820164549///EU-0010542///UNM000000619201///2-hydroxy-3,5,7-trimethylol-cyclohepta-2,4,6-trien-1-one///2-hydroxy-3,5,7-tris(hydroxymethyl)-1-cyclohepta-2,4,6-trienone///3,5,7-tris(hydroxymethyl)-2-oxidanyl-cyclohepta-2,4,6-trien-1-one",null,101391,"CHEBI:112728","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:112728",null,"C10H12O5",{"$nulls":3},"InChI=1S/C10H12O5/c11-3-6-1-7(4-12)9(14)10(15)8(2-6)5-13/h1-2,11-13H,3-5H2,(H,14,15)","QMVFVYSXZNMEBK-UHFFFAOYSA-N",{"$nulls":6},212.068473484,"MLS000766751","InChI=1S/C10H12O5/c11-3-6-1-7(4-12)9(14)10(15)8(2-6)5-13/h1-2,11-13H,3-5H2,(H,14,15)","QMVFVYSXZNMEBK-UHFFFAOYSA-N","InChI=1S/C10H12O5/c11-3-6-1-7(4-12)9(14)10(15)8(2-6)5-13/h1-2,11-13H,3-5H2,(H,14,15)","QMVFVYSXZNMEBK-UHFFFAOYSA-N",0,1,0,741311,"http://pubchem.ncbi.nlm.nih.gov/compound/741311","chebi","MLS000766751///2-hydroxy-3,5,7-tris(hydroxymethyl)cyclohepta-2,4,6-trien-1-one///SMR000339647///ST51001607///AC1LESOZ///Oprea1_823681///cid_741311///CHEMBL1409628///SCHEMBL12858757///BDBM96345///HMS2764B20///ZINC179220///AKOS001643092///MCULE-7820164549///EU-0010542///UNM000000619201///2-hydroxy-3,5,7-trimethylol-cyclohepta-2,4,6-trien-1-one///2-hydroxy-3,5,7-tris(hydroxymethyl)-1-cyclohepta-2,4,6-trienone///3,5,7-tris(hydroxymethyl)-2-oxidanyl-cyclohepta-2,4,6-trien-1-one",null,5941,"ND","GenotypeAN2",-24324.6152325,9898.83410383,-2.45732123373,0.0436363347345,"213.0774@2.93",0.161222036418,2.93]
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[213,4.3251858,29498562,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.567173004150391, 17417.857421875), (74.07135009765625, 20562.015625), (75.169113159179688, 17134.025390625), (78.771926879882812, 16970.548828125), (88.0760498046875, 27454.701171875), (96.482131958007812, 22212.166015625), (111.73212432861328, 16411.6875), (127.49432373046875, 18844.119140625), (149.94038391113281, 36660.85546875), (169.97123718261719, 19296.876953125), (185.07147216796875, 1288502.75), (186.05610656738281, 231317.4375), (186.07183837890625, 32866.1796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KVZUCOGWKYOPID-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000437800326984,"KVZUCOGWKYOPID-UHFFFAOYSA-N",64905,{"$nulls":3},"C10H12O5",{"$nulls":3},"InChI=1S/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12)","KVZUCOGWKYOPID-UHFFFAOYSA-N",{"$nulls":6},212.068473484,"2,4,5-Trimethoxybenzoic acid","InChI=1S/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12)","KVZUCOGWKYOPID-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12)","KVZUCOGWKYOPID-UHFFFAOYSA-N",0,1,0,10276,"http://pubchem.ncbi.nlm.nih.gov/compound/10276","gnps","2,4,5-Trimethoxybenzoic acid///490-64-2///Asaronic acid///Benzoic acid, 2,4,5-trimethoxy-///KVZUCOGWKYOPID-UHFFFAOYSA-N///SBB040530///Asarylic acid///Calamonic acid///ACMC-209ket///AC1L1UUW///AC1Q5TJ8///KSC489O7D///SCHEMBL347214///138894_ALDRICH///2,4,5-trimethoxy-benzoic acid///CTK3I9771///ZINC388242///AC1Q4905///EBD39166///EINECS 207-715-9///ANW-30723///AR-1D2964///CT0088///MFCD00002435///AKOS000120293///CS11132///MCULE-7475512083///RP26671///TRA0074534///VZ22372///AC-13191///AJ-20507///AK-47586///AN-45264///BR-47586///L021///OR147947///SY013542///AB0006588///AB1004250///AI3-38428///DB-019816///KB-225370///TL8003281///TR-017764///AM20060636///FT-0609814///FT-0655296///ST24032269///ST50213896///M-5266///I01-1220///Q-200174///T5641085///alpha-Hydroxyphenylacetic acid; Amygdalic acid; alpha-Hydroxyphenylacetic acid; alpha-Hydroxy-benzeneacetic acid///InChI=1/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12",null,64905,{"$nulls":3},"C10H12O5",{"$nulls":3},"InChI=1S/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12)","KVZUCOGWKYOPID-UHFFFAOYSA-N",{"$nulls":6},212.068473484,"2,4,5-Trimethoxybenzoic acid","InChI=1S/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12)","KVZUCOGWKYOPID-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12)","KVZUCOGWKYOPID-UHFFFAOYSA-N",0,1,0,10276,"http://pubchem.ncbi.nlm.nih.gov/compound/10276","gnps","2,4,5-Trimethoxybenzoic acid///490-64-2///Asaronic acid///Benzoic acid, 2,4,5-trimethoxy-///KVZUCOGWKYOPID-UHFFFAOYSA-N///SBB040530///Asarylic acid///Calamonic acid///ACMC-209ket///AC1L1UUW///AC1Q5TJ8///KSC489O7D///SCHEMBL347214///138894_ALDRICH///2,4,5-trimethoxy-benzoic acid///CTK3I9771///ZINC388242///AC1Q4905///EBD39166///EINECS 207-715-9///ANW-30723///AR-1D2964///CT0088///MFCD00002435///AKOS000120293///CS11132///MCULE-7475512083///RP26671///TRA0074534///VZ22372///AC-13191///AJ-20507///AK-47586///AN-45264///BR-47586///L021///OR147947///SY013542///AB0006588///AB1004250///AI3-38428///DB-019816///KB-225370///TL8003281///TR-017764///AM20060636///FT-0609814///FT-0655296///ST24032269///ST50213896///M-5266///I01-1220///Q-200174///T5641085///alpha-Hydroxyphenylacetic acid; Amygdalic acid; alpha-Hydroxyphenylacetic acid; alpha-Hydroxy-benzeneacetic acid///InChI=1/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12",null,5941,"ND","GenotypeAN2",-24324.6152325,9898.83410383,-2.45732123373,0.0436363347345,"213.0774@2.93",0.161222036418,2.93]
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Amygdalic acid; alpha-Hydroxyphenylacetic acid; alpha-Hydroxy-benzeneacetic acid///InChI=1/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12",null,64905,{"$nulls":3},"C10H12O5",{"$nulls":3},"InChI=1S/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12)","KVZUCOGWKYOPID-UHFFFAOYSA-N",{"$nulls":6},212.068473484,"2,4,5-Trimethoxybenzoic acid","InChI=1S/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12)","KVZUCOGWKYOPID-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12)","KVZUCOGWKYOPID-UHFFFAOYSA-N",0,1,0,10276,"http://pubchem.ncbi.nlm.nih.gov/compound/10276","gnps","2,4,5-Trimethoxybenzoic acid///490-64-2///Asaronic acid///Benzoic acid, 2,4,5-trimethoxy-///KVZUCOGWKYOPID-UHFFFAOYSA-N///SBB040530///Asarylic acid///Calamonic acid///ACMC-209ket///AC1L1UUW///AC1Q5TJ8///KSC489O7D///SCHEMBL347214///138894_ALDRICH///2,4,5-trimethoxy-benzoic acid///CTK3I9771///ZINC388242///AC1Q4905///EBD39166///EINECS 207-715-9///ANW-30723///AR-1D2964///CT0088///MFCD00002435///AKOS000120293///CS11132///MCULE-7475512083///RP26671///TRA0074534///VZ22372///AC-13191///AJ-20507///AK-47586///AN-45264///BR-47586///L021///OR147947///SY013542///AB0006588///AB1004250///AI3-38428///DB-019816///KB-225370///TL8003281///TR-017764///AM20060636///FT-0609814///FT-0655296///ST24032269///ST50213896///M-5266///I01-1220///Q-200174///T5641085///alpha-Hydroxyphenylacetic acid; Amygdalic acid; alpha-Hydroxyphenylacetic acid; alpha-Hydroxy-benzeneacetic acid///InChI=1/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12",null,5941,"ND","GenotypeAN2",-24324.6152325,9898.83410383,-2.45732123373,0.0436363347345,"213.0774@2.93",0.161222036418,2.93]
[213,3.7911339,4077817.5,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.034694671630859, 1908.001953125), (55.055301666259766, 3240.042724609375), (55.751232147216797, 1947.533203125), (56.965896606445312, 2056.597412109375), (65.039756774902344, 4330.65625), (70.066024780273438, 3229.089111328125), (72.938087463378906, 3749.854736328125), (80.176406860351562, 2141.798583984375), (84.960533142089844, 9675.052734375), (88.076499938964844, 30639.388671875), (88.953437805175781, 11027.05078125), (89.90740966796875, 15502.8671875), (89.91253662109375, 2190.7314453125), (90.181007385253906, 2419.404296875), (90.904045104980469, 32130.947265625), (90.948768615722656, 2443.265380859375), (107.08601379394531, 2328.6904296875), (108.91468048095703, 4434.19189453125), (113.96432495117188, 3540.423828125), (114.05574035644531, 2292.872802734375), (117.05845642089844, 2531.396240234375), (118.06571197509766, 9515.8056640625), (120.04537200927734, 3807.28466796875), (130.06565856933594, 27592.44140625), (130.93313598632812, 3762.835693359375), (131.93046569824219, 12203.2958984375), (136.03994750976562, 4482.87548828125), (140.05010986328125, 2448.392822265625), (142.06707763671875, 2359.751953125), (143.06126403808594, 3775.170166015625), (144.04518127441406, 13058.2978515625), (148.94366455078125, 16513.376953125), (149.940673828125, 39896.94921875), (157.07635498046875, 11343.91015625), (158.0604248046875, 56464.39453125), (159.06442260742188, 2572.29736328125), (162.24781799316406, 2124.66259765625), (168.04563903808594, 2224.772705078125), (169.07632446289062, 4888.68408203125), (169.97137451171875, 3753.183837890625), (185.07150268554688, 808222.0625), (186.05551147460938, 156037.65625), (186.07443237304688, 37818.4140625), (187.05856323242188, 4115.00341796875), (212.10667419433594, 3017.31689453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UOZXVBZWEQTZCB-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00210923476516,"UOZXVBZWEQTZCB-UHFFFAOYSA-N",197748,null,null,"No description","C10H12O5",{"$nulls":3},"InChI=1S/C10H12O5/c1-4-5-3-15-10(14-2)6(5)8(12)9(13)7(4)11/h10-13H,3H2,1-2H3","UOZXVBZWEQTZCB-UHFFFAOYSA-N",{"$nulls":6},212.068473484,"Untitled","InChI=1S/C10H12O5/c1-4-5-3-15-10(14-2)6(5)8(12)9(13)7(4)11/h10-13H,3H2,1-2H3","UOZXVBZWEQTZCB-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-4-5-3-15-10(14-2)6(5)8(12)9(13)7(4)11/h10-13H,3H2,1-2H3","UOZXVBZWEQTZCB-UHFFFAOYSA-N",0,0,0,{"$nulls":5},197748,null,null,"No description","C10H12O5",{"$nulls":3},"InChI=1S/C10H12O5/c1-4-5-3-15-10(14-2)6(5)8(12)9(13)7(4)11/h10-13H,3H2,1-2H3","UOZXVBZWEQTZCB-UHFFFAOYSA-N",{"$nulls":6},212.068473484,"Untitled","InChI=1S/C10H12O5/c1-4-5-3-15-10(14-2)6(5)8(12)9(13)7(4)11/h10-13H,3H2,1-2H3","UOZXVBZWEQTZCB-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-4-5-3-15-10(14-2)6(5)8(12)9(13)7(4)11/h10-13H,3H2,1-2H3","UOZXVBZWEQTZCB-UHFFFAOYSA-N",0,0,0,{"$nulls":5},5941,"ND","GenotypeAN2",-24324.6152325,9898.83410383,-2.45732123373,0.0436363347345,"213.0774@2.93",0.161222036418,2.93]
[213,7.4334967,1270947,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.108230590820312, 1497.5826416015625), (70.065910339355469, 3339.1865234375), (74.547515869140625, 1727.9239501953125), (84.960212707519531, 2439.36572265625), (88.076484680175781, 20810.69921875), (88.953285217285156, 8659.8955078125), (89.906990051269531, 11795.5927734375), (90.90423583984375, 7650.39208984375), (93.037750244140625, 1993.8065185546875), (97.792816162109375, 1623.8717041015625), (121.23912811279297, 1932.215087890625), (130.0655517578125, 10184.69921875), (130.93370056152344, 4521.671875), (131.92991638183594, 2580.232421875), (148.94361877441406, 11194.162109375), (149.940673828125, 7446.876953125), (158.06074523925781, 20000.349609375), (166.9576416015625, 1865.294921875), (169.0782470703125, 2238.137939453125), (171.85890197753906, 2038.5474853515625), (185.07150268554688, 274435.21875), (186.05549621582031, 44611.91015625), (186.07444763183594, 14736.109375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VKNUORWMCINMRB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00121735699781,"VKNUORWMCINMRB-UHFFFAOYSA-N",128377,"CHEBI:87368","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:87368","A malate ester obtained by the formal condensation of the two carboxy groups of malic acid with two molecules of ethanol respectively.","C8H14O5","HMDB40220","http://www.hmdb.ca/metabolites/HMDB40220",null,"InChI=1S/C8H14O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6,9H,3-5H2,1-2H3","VKNUORWMCINMRB-UHFFFAOYSA-N",{"$nulls":6},190.084123548,"DIETHYL MALATE","InChI=1S/C8H14O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6,9H,3-5H2,1-2H3","VKNUORWMCINMRB-UHFFFAOYSA-N","InChI=1S/C8H14O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6,9H,3-5H2,1-2H3","VKNUORWMCINMRB-UHFFFAOYSA-N",0,1,0,24197,"http://pubchem.ncbi.nlm.nih.gov/compound/24197","chebi///hmdb","DIETHYL MALATE///Diethyl 2-hydroxysuccinate///Diethyl dl-malate///diethyl 2-hydroxybutanedioate///7554-12-3///DIETHYLMALATE///Ethyl malate///Diethyl (1)-malate///1,4-diethyl 2-hydroxybutanedioate///Diethyl hydroxybutanedioate///626-11-9///Butanedioic acid, hydroxy-, diethyl ester///CHEBI:87368///VKNUORWMCINMRB-UHFFFAOYSA-N///Butanedioic acid, 2-hydroxy-, 1,4-diethyl ester///Butanedioic acid, hydroxy-, diethyl ester, (.+/-.)-///Diethyl D-Malate///DiethylL-(-)-Malate///121401-63-6///D-(+)-Malic Acid Diethyl Ester///diethyl (2S)-2-hydroxybutanedioate///Ethyl dl-malate///Diethyl malate #///Malic acid diethyl///Diethyl hydroxybutanoate///ETHYL-DL-MALATE///Malic acid, diethyl ester///AC1L2NA0///AC1Q34OS///CBDivE_005333///DL-Apple Acid Diethyl Ester///DL-Malic Acid Diethyl Ester///SCHEMBL122314///W237418_ALDRICH///DL-MALICACIDDIETHYLESTER///FEMA No. 2374///CHEMBL3305989///CTK5B5378///VKNUORWMCINMRB-UHFFFAOYSA-///EINECS 210-930-0///EINECS 231-444-5///7948AF///AKOS016013092///AM81423///2-hydroxy-butanedioic acid diethyl ester///AK126367///AN-20144///AN-47228///CA011663///OR047553",null,128377,"CHEBI:87368","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:87368","A malate ester obtained by the formal condensation of the two carboxy groups of malic acid with two molecules of ethanol respectively.","C8H14O5","HMDB40220","http://www.hmdb.ca/metabolites/HMDB40220",null,"InChI=1S/C8H14O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6,9H,3-5H2,1-2H3","VKNUORWMCINMRB-UHFFFAOYSA-N",{"$nulls":6},190.084123548,"DIETHYL MALATE","InChI=1S/C8H14O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6,9H,3-5H2,1-2H3","VKNUORWMCINMRB-UHFFFAOYSA-N","InChI=1S/C8H14O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6,9H,3-5H2,1-2H3","VKNUORWMCINMRB-UHFFFAOYSA-N",0,1,0,24197,"http://pubchem.ncbi.nlm.nih.gov/compound/24197","chebi///hmdb","DIETHYL MALATE///Diethyl 2-hydroxysuccinate///Diethyl dl-malate///diethyl 2-hydroxybutanedioate///7554-12-3///DIETHYLMALATE///Ethyl malate///Diethyl (1)-malate///1,4-diethyl 2-hydroxybutanedioate///Diethyl hydroxybutanedioate///626-11-9///Butanedioic acid, hydroxy-, diethyl ester///CHEBI:87368///VKNUORWMCINMRB-UHFFFAOYSA-N///Butanedioic acid, 2-hydroxy-, 1,4-diethyl ester///Butanedioic acid, hydroxy-, diethyl ester, (.+/-.)-///Diethyl D-Malate///DiethylL-(-)-Malate///121401-63-6///D-(+)-Malic Acid Diethyl Ester///diethyl (2S)-2-hydroxybutanedioate///Ethyl dl-malate///Diethyl malate #///Malic acid diethyl///Diethyl hydroxybutanoate///ETHYL-DL-MALATE///Malic acid, diethyl ester///AC1L2NA0///AC1Q34OS///CBDivE_005333///DL-Apple Acid Diethyl Ester///DL-Malic Acid Diethyl Ester///SCHEMBL122314///W237418_ALDRICH///DL-MALICACIDDIETHYLESTER///FEMA No. 2374///CHEMBL3305989///CTK5B5378///VKNUORWMCINMRB-UHFFFAOYSA-///EINECS 210-930-0///EINECS 231-444-5///7948AF///AKOS016013092///AM81423///2-hydroxy-butanedioic acid diethyl ester///AK126367///AN-20144///AN-47228///CA011663///OR047553",null,5941,"ND","GenotypeAN2",-24324.6152325,9898.83410383,-2.45732123373,0.0436363347345,"213.0774@2.93",0.161222036418,2.93]
[213,9.4674705,669217.4375,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.231021881103516, 1575.6973876953125), (54.532062530517578, 1584.613037109375), (60.32501220703125, 1501.80859375), (66.125709533691406, 1565.5380859375), (88.076683044433594, 2463.4384765625), (88.880050659179688, 2028.895263671875), (91.101737976074219, 1490.192138671875), (91.53863525390625, 1494.23876953125), (94.065727233886719, 1799.768798828125), (104.72052764892578, 1666.9150390625), (130.06484985351562, 2729.4111328125), (157.07554626464844, 1735.6326904296875), (158.06036376953125, 9536.8603515625), (185.07160949707031, 148303.140625), (186.05563354492188, 26246.857421875), (186.07319641113281, 4508.037109375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RCWJMKCTHJPXJV-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.54822312997E-5,"d":"1.55E-05"},"RCWJMKCTHJPXJV-UHFFFAOYSA-N",105512,"CHEBI:19363","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:19363","A member of the class of benzoquinones that is 1,4-benzoquinone in which the hydrogens at positions 2 and 5 are replaced by aziridin-1-yl groups.","C10H10N2O2",{"$nulls":3},"InChI=1S/C10H10N2O2/c13-9-6-8(12-3-4-12)10(14)5-7(9)11-1-2-11/h5-6H,1-4H2","RCWJMKCTHJPXJV-UHFFFAOYSA-N",{"$nulls":6},190.07422756,"Ethylenimine quinone","InChI=1S/C10H10N2O2/c13-9-6-8(12-3-4-12)10(14)5-7(9)11-1-2-11/h5-6H,1-4H2","RCWJMKCTHJPXJV-UHFFFAOYSA-N","InChI=1S/C10H10N2O2/c13-9-6-8(12-3-4-12)10(14)5-7(9)11-1-2-11/h5-6H,1-4H2","RCWJMKCTHJPXJV-UHFFFAOYSA-N",0,1,0,95715,"http://pubchem.ncbi.nlm.nih.gov/compound/95715","chebi","Ethylenimine quinone///Quinone I///2,5-Bisethyleneiminebenzoquinone///2,5-Diaziridinyl-1,4-benzoquinone///2,5-Bis(1-aziridinyl)-p-benzoquinone///2,5-Bis(aziridino)-1,4-benzoquinone///2,5-Bis(aziridino)benzoquinone///2,5-Bis-ethyleniminobenzoquinone///TW 13///2,5-Bis(1-aziridinyl)-1,4-benzoquinone///2,5-Bis(1-aziridynyl)benzoquinone///3,6-diaziridinyl-1,4-benzoquinone///ENT 50702///MC 688///Chinon I [German]///2,5-Di(ethyleneimino)-1,4-benzoquinone///2,5-Bis(ethyleneimino)-1,4-benzoquinone///2,5-Bis(1-aziridinyl)-2,5-cyclohexadiene-1,4-dione///Bayer G4073///Bayer G 4073///526-62-5///PBE (VAN)///CHEBI:19363///NSC30706///2,5-Bisaethyleniminobenzochinon-1,4///NSC 30706///2,5-bis(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione///Benzoquinone, 2,5-bis(1-aziridino)-///BRN 0169182///2,5,-bisethylene-imine-1,4-benzoquinone///p-Benzoquinone, 2,5-bis(1-aziridinyl)-///2,5,-bis(ethyleneimine)-1,4-benzoquinone///AI3-50702///2,5-bis(aziridin-1-yl)-1,4-benzoquinone///2,5-Bis-aethyleniminobenzochinon-1,4 [German]///DZQ///DB///diethyleneiminebenzoquinone///2,5-diaziridinylbenzoquinone///Chinon I///3,6-DZQ///DZQ-3,6///MC-688///AC1Q6AAK///AC1L3UY0///Neuro_000016///CHEMBL72536///SCHEMBL1676679///CTK8D6313///ZINC1661246",null,105512,"CHEBI:19363","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:19363","A member of the class of benzoquinones that is 1,4-benzoquinone in which the hydrogens at positions 2 and 5 are replaced by aziridin-1-yl groups.","C10H10N2O2",{"$nulls":3},"InChI=1S/C10H10N2O2/c13-9-6-8(12-3-4-12)10(14)5-7(9)11-1-2-11/h5-6H,1-4H2","RCWJMKCTHJPXJV-UHFFFAOYSA-N",{"$nulls":6},190.07422756,"Ethylenimine quinone","InChI=1S/C10H10N2O2/c13-9-6-8(12-3-4-12)10(14)5-7(9)11-1-2-11/h5-6H,1-4H2","RCWJMKCTHJPXJV-UHFFFAOYSA-N","InChI=1S/C10H10N2O2/c13-9-6-8(12-3-4-12)10(14)5-7(9)11-1-2-11/h5-6H,1-4H2","RCWJMKCTHJPXJV-UHFFFAOYSA-N",0,1,0,95715,"http://pubchem.ncbi.nlm.nih.gov/compound/95715","chebi","Ethylenimine quinone///Quinone I///2,5-Bisethyleneiminebenzoquinone///2,5-Diaziridinyl-1,4-benzoquinone///2,5-Bis(1-aziridinyl)-p-benzoquinone///2,5-Bis(aziridino)-1,4-benzoquinone///2,5-Bis(aziridino)benzoquinone///2,5-Bis-ethyleniminobenzoquinone///TW 13///2,5-Bis(1-aziridinyl)-1,4-benzoquinone///2,5-Bis(1-aziridynyl)benzoquinone///3,6-diaziridinyl-1,4-benzoquinone///ENT 50702///MC 688///Chinon I [German]///2,5-Di(ethyleneimino)-1,4-benzoquinone///2,5-Bis(ethyleneimino)-1,4-benzoquinone///2,5-Bis(1-aziridinyl)-2,5-cyclohexadiene-1,4-dione///Bayer G4073///Bayer G 4073///526-62-5///PBE (VAN)///CHEBI:19363///NSC30706///2,5-Bisaethyleniminobenzochinon-1,4///NSC 30706///2,5-bis(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione///Benzoquinone, 2,5-bis(1-aziridino)-///BRN 0169182///2,5,-bisethylene-imine-1,4-benzoquinone///p-Benzoquinone, 2,5-bis(1-aziridinyl)-///2,5,-bis(ethyleneimine)-1,4-benzoquinone///AI3-50702///2,5-bis(aziridin-1-yl)-1,4-benzoquinone///2,5-Bis-aethyleniminobenzochinon-1,4 [German]///DZQ///DB///diethyleneiminebenzoquinone///2,5-diaziridinylbenzoquinone///Chinon I///3,6-DZQ///DZQ-3,6///MC-688///AC1Q6AAK///AC1L3UY0///Neuro_000016///CHEMBL72536///SCHEMBL1676679///CTK8D6313///ZINC1661246",null,5941,"ND","GenotypeAN2",-24324.6152325,9898.83410383,-2.45732123373,0.0436363347345,"213.0774@2.93",0.161222036418,2.93]
[213,9.8128456,630241.5625,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.051288604736328, 1481.5272216796875), (58.810325622558594, 1621.09521484375), (61.918544769287109, 2055.208251953125), (65.304786682128906, 1741.8466796875), (78.37371826171875, 1980.626220703125), (88.076408386230469, 9021.2724609375), (120.04464721679688, 1928.7156982421875), (130.06546020507812, 2187.43505859375), (158.06057739257812, 8220.6611328125), (185.07157897949219, 150915.203125), (186.0557861328125, 31364.447265625), (186.07359313964844, 3721.679443359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JOXNFMAXWAPITK-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0138355254392,"JOXNFMAXWAPITK-UHFFFAOYSA-N",167046,null,null,"No description","C12H8N2O2",{"$nulls":3},"InChI=1S/C12H8N2O2/c15-9-5-1-3-7-11(9)14-8-4-2-6-10(16)12(8)13-7/h1-6,15-16H","JOXNFMAXWAPITK-UHFFFAOYSA-N",{"$nulls":6},212.058577496,"Untitled","InChI=1S/C12H8N2O2/c15-9-5-1-3-7-11(9)14-8-4-2-6-10(16)12(8)13-7/h1-6,15-16H","JOXNFMAXWAPITK-UHFFFAOYSA-N","InChI=1S/C12H8N2O2/c15-9-5-1-3-7-11(9)14-8-4-2-6-10(16)12(8)13-7/h1-6,15-16H","JOXNFMAXWAPITK-UHFFFAOYSA-N",0,0,0,{"$nulls":5},167046,null,null,"No description","C12H8N2O2",{"$nulls":3},"InChI=1S/C12H8N2O2/c15-9-5-1-3-7-11(9)14-8-4-2-6-10(16)12(8)13-7/h1-6,15-16H","JOXNFMAXWAPITK-UHFFFAOYSA-N",{"$nulls":6},212.058577496,"Untitled","InChI=1S/C12H8N2O2/c15-9-5-1-3-7-11(9)14-8-4-2-6-10(16)12(8)13-7/h1-6,15-16H","JOXNFMAXWAPITK-UHFFFAOYSA-N","InChI=1S/C12H8N2O2/c15-9-5-1-3-7-11(9)14-8-4-2-6-10(16)12(8)13-7/h1-6,15-16H","JOXNFMAXWAPITK-UHFFFAOYSA-N",0,0,0,{"$nulls":5},5941,"ND","GenotypeAN2",-24324.6152325,9898.83410383,-2.45732123373,0.0436363347345,"213.0774@2.93",0.161222036418,2.93]
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P070///RCRA waste number P070///CCRIS 17///Union carbide UC-21149///CHEBI:2555///HSDB 1510///Aldecarb///NCI-C08640///Temic///aldicarb+///EINECS 204-123-2///EPA Pesticide Chemical Code 098301///AI3-27093///Temik 10G///UC21149///Spectrum5_002022///PS734_SUPELCO///AC1Q68MK///SCHEMBL9781///BSPBio_002463///SPECTRUM330061",null,99840,{"$nulls":3},"C7H14N2O2S",{"$nulls":3},"InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+","QGLZXHRNAYXIBU-WEVVVXLNSA-N",{"$nulls":6},190.077598688,"aldicarb","InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)","QGLZXHRNAYXIBU-UHFFFAOYSA-N","InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+","QGLZXHRNAYXIBU-WEVVVXLNSA-N",0,1,0,9570071,"http://pubchem.ncbi.nlm.nih.gov/compound/9570071","wikidata","aldicarb///Temik///Aldicarbe///116-06-3///Temik 10 G///Temik G 10///2-Methyl-2-(methylthio)propionaldehyde O-(methylcarbamoyl)oxime///NSC 379586///UC-21149///2-Methyl-2-(methylthio)propanal, O-((methylamino)carbonyl)oxime///OMS-771///Propanal, 2-methyl-2-(methylthio)-, O-((methylamino)carbonyl)oxime///2-Methyl-2-(methylthio)propanal O-[(methylamino)carbonyl]oxime///Carbamyl///Sulfone aldoxycarb///2-Methyl-2-methylthio-propionaldehyd-O-(N-methyl-carbamoyl)-oxim///Aldicarb [ISO]///O-(Methylcarbamoyl)-2-methyl-2-(methylthio)propionaldehyd-oxime///Aldicarbe [French]///(1E)-2-methyl-2-(methylthio)propanal O-[(methylamino)carbonyl]oxime///2-methyl-N-[(methylcarbamoyl)oxy]-2-(methylsulfanyl)propan-1-imine///Propanal, 2-methyl-2-(methylthio)-, O-[(methylamino)carbonyl]oxime///Propionaldehyde, 2-methyl-2-(methylthio)-, O-(methylcarbamoyl)oxime///ENT 27,093///Temik G10///Caswell No. 011A///TEMIK G///UC 21149///Union carbide 21149///RCRA waste no. P070///RCRA waste number P070///CCRIS 17///Union carbide UC-21149///CHEBI:2555///HSDB 1510///Aldecarb///NCI-C08640///Temic///aldicarb+///EINECS 204-123-2///EPA Pesticide Chemical Code 098301///AI3-27093///Temik 10G///UC21149///Spectrum5_002022///PS734_SUPELCO///AC1Q68MK///SCHEMBL9781///BSPBio_002463///SPECTRUM330061",null,5941,"ND","GenotypeAN2",-24324.6152325,9898.83410383,-2.45732123373,0.0436363347345,"213.0774@2.93",0.161222036418,2.93]
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0.00054857990946]",1.24909428536E-3,"ZTHYODDOHIVTJV-UHFFFAOYSA-N",156877,"CHEBI:10607","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:10607",null,"C10H12O5","HMDB33835","http://www.hmdb.ca/metabolites/HMDB33835",null,"InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3","ZTHYODDOHIVTJV-UHFFFAOYSA-N",null,"C11155","http://www.genome.jp/dbget-bin/www_bget?C11155",null,null,"CPD-6542",212.068473484,"propyl gallate","InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3","ZTHYODDOHIVTJV-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3","ZTHYODDOHIVTJV-UHFFFAOYSA-N",0,1,0,4947,"http://pubchem.ncbi.nlm.nih.gov/compound/4947","chebi///wikidata///metacyc///hmdb","propyl gallate///121-79-9///Propyl 3,4,5-trihydroxybenzoate///N-Propyl gallate///Tenox PG///Progallin P///Nipagallin P///Gallic acid, propyl ester///Gallic acid propyl ester///Benzoic acid, 3,4,5-trihydroxy-, propyl ester///NIPA 49///3,4,5-Trihydroxybenzene-1-propylcarboxylate///n-Propyl 3,4,5-trihydroxybenzoate///n-Propyl ester of 3,4,5-trihydroxybenzoic acid///3,4,5-Trihydroxybenzoic acid propyl ester///NSC 2626///NCI-C505888///Propylester kyseliny gallove///CHEMBL7983///Gallic acid, n-propyl ester///UNII-8D4SNN7V92///CCRIS 541///FEMA No. 2947///HSDB 591///3,4,5-Trihydroxybenzoic acid, propyl ester///3,4,5-Trihydroxybenzoic acid n-propyl ester///CHEBI:10607///NSC2626///ZTHYODDOHIVTJV-UHFFFAOYSA-N///n-Propyl-3,4,5-Trihydroxybenzoate///EINECS 204-498-2///Propylester kyseliny gallove [Czech]///MFCD00002196///SBB060377///Propyl gallate (NF)///Propyl gallate [NF]///NCGC00164234-01///E310///AI3-17136///3,4,5-Trihydroxy-benzoic acid propyl ester///DSSTox_CID_1201///DSSTox_RID_76009///DSSTox_GSID_21201///56274-95-4///CAS-121-79-9///Propylgallate///Propyl Ester///n-propyl-gallate///Pro gallin P///Nipanox S 1",null,156877,"CHEBI:10607","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:10607",null,"C10H12O5","HMDB33835","http://www.hmdb.ca/metabolites/HMDB33835",null,"InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3","ZTHYODDOHIVTJV-UHFFFAOYSA-N",null,"C11155","http://www.genome.jp/dbget-bin/www_bget?C11155",null,null,"CPD-6542",212.068473484,"propyl gallate","InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3","ZTHYODDOHIVTJV-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3","ZTHYODDOHIVTJV-UHFFFAOYSA-N",0,1,0,4947,"http://pubchem.ncbi.nlm.nih.gov/compound/4947","chebi///wikidata///metacyc///hmdb","propyl gallate///121-79-9///Propyl 3,4,5-trihydroxybenzoate///N-Propyl gallate///Tenox PG///Progallin P///Nipagallin P///Gallic acid, propyl ester///Gallic acid propyl ester///Benzoic acid, 3,4,5-trihydroxy-, propyl ester///NIPA 49///3,4,5-Trihydroxybenzene-1-propylcarboxylate///n-Propyl 3,4,5-trihydroxybenzoate///n-Propyl ester of 3,4,5-trihydroxybenzoic acid///3,4,5-Trihydroxybenzoic acid propyl ester///NSC 2626///NCI-C505888///Propylester kyseliny gallove///CHEMBL7983///Gallic acid, n-propyl ester///UNII-8D4SNN7V92///CCRIS 541///FEMA No. 2947///HSDB 591///3,4,5-Trihydroxybenzoic acid, propyl ester///3,4,5-Trihydroxybenzoic acid n-propyl ester///CHEBI:10607///NSC2626///ZTHYODDOHIVTJV-UHFFFAOYSA-N///n-Propyl-3,4,5-Trihydroxybenzoate///EINECS 204-498-2///Propylester kyseliny gallove [Czech]///MFCD00002196///SBB060377///Propyl gallate (NF)///Propyl gallate [NF]///NCGC00164234-01///E310///AI3-17136///3,4,5-Trihydroxy-benzoic acid propyl ester///DSSTox_CID_1201///DSSTox_RID_76009///DSSTox_GSID_21201///56274-95-4///CAS-121-79-9///Propylgallate///Propyl Ester///n-propyl-gallate///Pro gallin P///Nipanox S 1",null,5941,"ND","GenotypeAN2",-24324.6152325,9898.83410383,-2.45732123373,0.0436363347345,"213.0774@2.93",0.161222036418,2.93]
[213,4.9978098,6387719,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.346153259277344, 3458.66357421875), (55.055202484130859, 5671.9482421875), (67.761207580566406, 3799.321533203125), (71.418083190917969, 4222.60888671875), (72.937873840332031, 4211.2607421875), (78.380950927734375, 3574.50048828125), (78.524757385253906, 3993.5830078125), (84.960418701171875, 5578.7890625), (88.076522827148438, 29781.037109375), (88.953224182128906, 7067.52001953125), (89.907241821289062, 31811.814453125), (90.904136657714844, 58822.33203125), (92.555465698242188, 4096.6376953125), (107.69497680664062, 3615.717529296875), (108.91513824462891, 5343.2470703125), (113.84180450439453, 4814.57568359375), (120.04497528076172, 23881.62109375), (130.06561279296875, 36468.48046875), (130.93336486816406, 16725.7265625), (131.93022155761719, 35395.51953125), (143.06071472167969, 4787.1513671875), (144.04502868652344, 17848.341796875), (148.94386291503906, 7453.82275390625), (149.94091796875, 70749.9921875), (157.07601928710938, 6419.15966796875), (158.0604248046875, 89118.8515625), (169.07713317871094, 9479.7060546875), (185.07148742675781, 1168246.625), (186.055419921875, 206018.578125), (186.07440185546875, 48686.80859375), (187.05862426757812, 7226.99365234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QGLZXHRNAYXIBU-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000244134754635,"QGLZXHRNAYXIBU-UHFFFAOYSA-N",99786,"CHEBI:2555","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2555","The oxime carbamate resulting from the addition of 2-methyl-2-(methylsulfanyl)propanaldoxime to methyl isocyanate. A member of the class of oxime carbamate insecticides, aldicarb is a mixture of E and Z isomers; it is not known which isomer is more active.","C7H14N2O2S",{"$nulls":3},"InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)","QGLZXHRNAYXIBU-UHFFFAOYSA-N",null,"C11015","http://www.genome.jp/dbget-bin/www_bget?C11015",{"$nulls":3},190.077598688,"UNII-8V071SH05P","InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)","QGLZXHRNAYXIBU-UHFFFAOYSA-N","InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)","QGLZXHRNAYXIBU-UHFFFAOYSA-N",0,1,0,2086,"http://pubchem.ncbi.nlm.nih.gov/compound/2086","chebi","UNII-8V071SH05P///8V071SH05P///DSSTox_CID_39///116-06-3///DSSTox_RID_79422///DSSTox_GSID_39223///Carbamyl///Sulfone aldoxycarb///Aldicarb [ISO]///Aldicarbe [French]///Temik G10///Caswell No. 011A///TEMIK G///CAS-116-06-3///Union carbide 21149///RCRA waste no. P070///RCRA waste number P070///CCRIS 17///Union carbide UC-21149///CHEBI:2555///HSDB 1510///NCI-C08640///EINECS 204-123-2///ENT 27,093///EPA Pesticide Chemical Code 098301///UC 21149///AI3-27093///Spectrum_001913///SpecPlus_000544///AC1L1CVX///Spectrum3_000852///Spectrum4_000692///KBioGR_001183///KBioSS_002455///[(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate///2-methyl-2-(methylthio)-propionaldehyd o-(methylcarbamoyl)oxime///2-Metil-2-tiometil-propionaldeid-O-(N-metil-carbamoil)-ossima///DivK1c_006640///2-Methyl-2-methylthio-propionaldehyd-O-(N-methyl-carbamoyl)-oxim [German]///2-Metil-2-tiometil-propionaldeid-O-(N-metil-carbamoil)-ossima [Italian]///CHEMBL3182309///CTK8E8486///KBio1_001584///KBio2_002448///KBio2_005016///KBio2_007584///KBio3_001963///Carbamic acid, methyl-, O-((2-methyl-2-(methylthio)propylidene)amino) deriv.///QGLZXHRNAYXIBU-UHFFFAOYSA-N///ACT08736",null,99786,"CHEBI:2555","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2555","The oxime carbamate resulting from the addition of 2-methyl-2-(methylsulfanyl)propanaldoxime to methyl isocyanate. A member of the class of oxime carbamate insecticides, aldicarb is a mixture of E and Z isomers; it is not known which isomer is more active.","C7H14N2O2S",{"$nulls":3},"InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)","QGLZXHRNAYXIBU-UHFFFAOYSA-N",null,"C11015","http://www.genome.jp/dbget-bin/www_bget?C11015",{"$nulls":3},190.077598688,"UNII-8V071SH05P","InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)","QGLZXHRNAYXIBU-UHFFFAOYSA-N","InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)","QGLZXHRNAYXIBU-UHFFFAOYSA-N",0,1,0,2086,"http://pubchem.ncbi.nlm.nih.gov/compound/2086","chebi","UNII-8V071SH05P///8V071SH05P///DSSTox_CID_39///116-06-3///DSSTox_RID_79422///DSSTox_GSID_39223///Carbamyl///Sulfone aldoxycarb///Aldicarb [ISO]///Aldicarbe [French]///Temik G10///Caswell No. 011A///TEMIK G///CAS-116-06-3///Union carbide 21149///RCRA waste no. P070///RCRA waste number P070///CCRIS 17///Union carbide UC-21149///CHEBI:2555///HSDB 1510///NCI-C08640///EINECS 204-123-2///ENT 27,093///EPA Pesticide Chemical Code 098301///UC 21149///AI3-27093///Spectrum_001913///SpecPlus_000544///AC1L1CVX///Spectrum3_000852///Spectrum4_000692///KBioGR_001183///KBioSS_002455///[(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate///2-methyl-2-(methylthio)-propionaldehyd o-(methylcarbamoyl)oxime///2-Metil-2-tiometil-propionaldeid-O-(N-metil-carbamoil)-ossima///DivK1c_006640///2-Methyl-2-methylthio-propionaldehyd-O-(N-methyl-carbamoyl)-oxim [German]///2-Metil-2-tiometil-propionaldeid-O-(N-metil-carbamoil)-ossima [Italian]///CHEMBL3182309///CTK8E8486///KBio1_001584///KBio2_002448///KBio2_005016///KBio2_007584///KBio3_001963///Carbamic acid, methyl-, O-((2-methyl-2-(methylthio)propylidene)amino) deriv.///QGLZXHRNAYXIBU-UHFFFAOYSA-N///ACT08736",null,5941,"ND","GenotypeAN2",-24324.6152325,9898.83410383,-2.45732123373,0.0436363347345,"213.0774@2.93",0.161222036418,2.93]
[213,8.5824183,1369526.375,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(65.039604187011719, 1673.1607666015625), (73.358062744140625, 1986.23095703125), (88.076751708984375, 15188.9404296875), (91.273574829101562, 1849.3031005859375), (98.493438720703125, 1783.373046875), (108.72947692871094, 1920.8218994140625), (108.89035034179688, 1890.0980224609375), (130.06582641601562, 8597.0966796875), (141.52519226074219, 2165.4873046875), (158.06059265136719, 18054.546875), (169.07637023925781, 3026.470703125), (185.07159423828125, 294638.4375), (186.05545043945312, 45789.6640625), (186.07406616210938, 9391.6083984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YYGYKQIAGNVTNM-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0141473256061,"YYGYKQIAGNVTNM-UHFFFAOYSA-N",186844,null,null,"No description","C12H8N2O2",{"$nulls":3},"InChI=1S/C12H8N2O2/c15-7-4-5-8-10(6-7)14-12-9(13-8)2-1-3-11(12)16/h1-6,15-16H","YYGYKQIAGNVTNM-UHFFFAOYSA-N",{"$nulls":6},212.058577496,"Untitled","InChI=1S/C12H8N2O2/c15-7-4-5-8-10(6-7)14-12-9(13-8)2-1-3-11(12)16/h1-6,15-16H","YYGYKQIAGNVTNM-UHFFFAOYSA-N","InChI=1S/C12H8N2O2/c15-7-4-5-8-10(6-7)14-12-9(13-8)2-1-3-11(12)16/h1-6,15-16H","YYGYKQIAGNVTNM-UHFFFAOYSA-N",0,0,0,{"$nulls":5},186844,null,null,"No description","C12H8N2O2",{"$nulls":3},"InChI=1S/C12H8N2O2/c15-7-4-5-8-10(6-7)14-12-9(13-8)2-1-3-11(12)16/h1-6,15-16H","YYGYKQIAGNVTNM-UHFFFAOYSA-N",{"$nulls":6},212.058577496,"Untitled","InChI=1S/C12H8N2O2/c15-7-4-5-8-10(6-7)14-12-9(13-8)2-1-3-11(12)16/h1-6,15-16H","YYGYKQIAGNVTNM-UHFFFAOYSA-N","InChI=1S/C12H8N2O2/c15-7-4-5-8-10(6-7)14-12-9(13-8)2-1-3-11(12)16/h1-6,15-16H","YYGYKQIAGNVTNM-UHFFFAOYSA-N",0,0,0,{"$nulls":5},5941,"ND","GenotypeAN2",-24324.6152325,9898.83410383,-2.45732123373,0.0436363347345,"213.0774@2.93",0.161222036418,2.93]
[213,8.5824183,1369526.375,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(65.039604187011719, 1673.1607666015625), (73.358062744140625, 1986.23095703125), (88.076751708984375, 15188.9404296875), (91.273574829101562, 1849.3031005859375), (98.493438720703125, 1783.373046875), (108.72947692871094, 1920.8218994140625), (108.89035034179688, 1890.0980224609375), (130.06582641601562, 8597.0966796875), (141.52519226074219, 2165.4873046875), (158.06059265136719, 18054.546875), (169.07637023925781, 3026.470703125), (185.07159423828125, 294638.4375), (186.05545043945312, 45789.6640625), (186.07406616210938, 9391.6083984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QGLZXHRNAYXIBU-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000163809765024,"QGLZXHRNAYXIBU-UHFFFAOYSA-N",99786,"CHEBI:2555","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2555","The oxime carbamate resulting from the addition of 2-methyl-2-(methylsulfanyl)propanaldoxime to methyl isocyanate. A member of the class of oxime carbamate insecticides, aldicarb is a mixture of E and Z isomers; it is not known which isomer is more active.","C7H14N2O2S",{"$nulls":3},"InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)","QGLZXHRNAYXIBU-UHFFFAOYSA-N",null,"C11015","http://www.genome.jp/dbget-bin/www_bget?C11015",{"$nulls":3},190.077598688,"UNII-8V071SH05P","InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)","QGLZXHRNAYXIBU-UHFFFAOYSA-N","InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)","QGLZXHRNAYXIBU-UHFFFAOYSA-N",0,1,0,2086,"http://pubchem.ncbi.nlm.nih.gov/compound/2086","chebi","UNII-8V071SH05P///8V071SH05P///DSSTox_CID_39///116-06-3///DSSTox_RID_79422///DSSTox_GSID_39223///Carbamyl///Sulfone aldoxycarb///Aldicarb [ISO]///Aldicarbe [French]///Temik G10///Caswell No. 011A///TEMIK G///CAS-116-06-3///Union carbide 21149///RCRA waste no. P070///RCRA waste number P070///CCRIS 17///Union carbide UC-21149///CHEBI:2555///HSDB 1510///NCI-C08640///EINECS 204-123-2///ENT 27,093///EPA Pesticide Chemical Code 098301///UC 21149///AI3-27093///Spectrum_001913///SpecPlus_000544///AC1L1CVX///Spectrum3_000852///Spectrum4_000692///KBioGR_001183///KBioSS_002455///[(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate///2-methyl-2-(methylthio)-propionaldehyd o-(methylcarbamoyl)oxime///2-Metil-2-tiometil-propionaldeid-O-(N-metil-carbamoil)-ossima///DivK1c_006640///2-Methyl-2-methylthio-propionaldehyd-O-(N-methyl-carbamoyl)-oxim [German]///2-Metil-2-tiometil-propionaldeid-O-(N-metil-carbamoil)-ossima [Italian]///CHEMBL3182309///CTK8E8486///KBio1_001584///KBio2_002448///KBio2_005016///KBio2_007584///KBio3_001963///Carbamic acid, methyl-, O-((2-methyl-2-(methylthio)propylidene)amino) deriv.///QGLZXHRNAYXIBU-UHFFFAOYSA-N///ACT08736",null,99786,"CHEBI:2555","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2555","The oxime carbamate resulting from the addition of 2-methyl-2-(methylsulfanyl)propanaldoxime to methyl isocyanate. A member of the class of oxime carbamate insecticides, aldicarb is a mixture of E and Z isomers; it is not known which isomer is more active.","C7H14N2O2S",{"$nulls":3},"InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)","QGLZXHRNAYXIBU-UHFFFAOYSA-N",null,"C11015","http://www.genome.jp/dbget-bin/www_bget?C11015",{"$nulls":3},190.077598688,"UNII-8V071SH05P","InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)","QGLZXHRNAYXIBU-UHFFFAOYSA-N","InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)","QGLZXHRNAYXIBU-UHFFFAOYSA-N",0,1,0,2086,"http://pubchem.ncbi.nlm.nih.gov/compound/2086","chebi","UNII-8V071SH05P///8V071SH05P///DSSTox_CID_39///116-06-3///DSSTox_RID_79422///DSSTox_GSID_39223///Carbamyl///Sulfone aldoxycarb///Aldicarb [ISO]///Aldicarbe [French]///Temik G10///Caswell No. 011A///TEMIK G///CAS-116-06-3///Union carbide 21149///RCRA waste no. P070///RCRA waste number P070///CCRIS 17///Union carbide UC-21149///CHEBI:2555///HSDB 1510///NCI-C08640///EINECS 204-123-2///ENT 27,093///EPA Pesticide Chemical Code 098301///UC 21149///AI3-27093///Spectrum_001913///SpecPlus_000544///AC1L1CVX///Spectrum3_000852///Spectrum4_000692///KBioGR_001183///KBioSS_002455///[(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate///2-methyl-2-(methylthio)-propionaldehyd o-(methylcarbamoyl)oxime///2-Metil-2-tiometil-propionaldeid-O-(N-metil-carbamoil)-ossima///DivK1c_006640///2-Methyl-2-methylthio-propionaldehyd-O-(N-methyl-carbamoyl)-oxim [German]///2-Metil-2-tiometil-propionaldeid-O-(N-metil-carbamoil)-ossima [Italian]///CHEMBL3182309///CTK8E8486///KBio1_001584///KBio2_002448///KBio2_005016///KBio2_007584///KBio3_001963///Carbamic acid, methyl-, O-((2-methyl-2-(methylthio)propylidene)amino) deriv.///QGLZXHRNAYXIBU-UHFFFAOYSA-N///ACT08736",null,5941,"ND","GenotypeAN2",-24324.6152325,9898.83410383,-2.45732123373,0.0436363347345,"213.0774@2.93",0.161222036418,2.93]
[213,4.4826722,19296180,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(61.051113128662109, 7802.3623046875), (61.974845886230469, 7690.1484375), (87.952224731445312, 9161.25390625), (88.076683044433594, 22185.26953125), (89.90716552734375, 11548.966796875), (90.904144287109375, 42714.24609375), (90.948173522949219, 9212.4521484375), (93.033721923828125, 9653.8046875), (98.095283508300781, 8318.078125), (104.6829833984375, 8040.1142578125), (110.18667602539062, 8755.9306640625), (111.04425811767578, 8371.1396484375), (117.05812072753906, 10542.6162109375), (118.06575012207031, 20881.23046875), (127.61826324462891, 8488.3564453125), (130.06568908691406, 113721.0390625), (131.93011474609375, 13726.876953125), (134.06045532226562, 11848.6845703125), (140.05014038085938, 15431.806640625), (143.06095886230469, 17819.734375), (144.04502868652344, 58639.36328125), (148.94471740722656, 9331.7646484375), (149.94056701660156, 35859.0390625), (156.06817626953125, 14748.216796875), (157.07687377929688, 21632.75390625), (158.06068420410156, 233935.625), (162.24920654296875, 11744.990234375), (169.07681274414062, 44806.48828125), (185.07162475585938, 3158177.75), (186.05560302734375, 648817.75), (186.07453918457031, 129632.078125), (187.05947875976562, 11079.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SPKNARKFCOPTSY-JBABRTIHSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.89144726502E-3,"SPKNARKFCOPTSY-JBABRTIHSA-N",164692,null,null,"No description","C10H12O5",{"$nulls":3},"InChI=1S/C10H12O5/c1-5-9(13-5)10-7(14-6(2)11)3-4-8(12)15-10/h3-5,7,9-10H,1-2H3/t5-,7-,9+,10+/m1/s1","SPKNARKFCOPTSY-JBABRTIHSA-N",{"$nulls":6},212.068473484,"Untitled","InChI=1S/C10H12O5/c1-5-9(13-5)10-7(14-6(2)11)3-4-8(12)15-10/h3-5,7,9-10H,1-2H3","SPKNARKFCOPTSY-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-5-9(13-5)10-7(14-6(2)11)3-4-8(12)15-10/h3-5,7,9-10H,1-2H3/t5-,7-,9+,10+/m1/s1","SPKNARKFCOPTSY-JBABRTIHSA-N",0,0,0,{"$nulls":5},164692,null,null,"No description","C10H12O5",{"$nulls":3},"InChI=1S/C10H12O5/c1-5-9(13-5)10-7(14-6(2)11)3-4-8(12)15-10/h3-5,7,9-10H,1-2H3/t5-,7-,9+,10+/m1/s1","SPKNARKFCOPTSY-JBABRTIHSA-N",{"$nulls":6},212.068473484,"Untitled","InChI=1S/C10H12O5/c1-5-9(13-5)10-7(14-6(2)11)3-4-8(12)15-10/h3-5,7,9-10H,1-2H3","SPKNARKFCOPTSY-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-5-9(13-5)10-7(14-6(2)11)3-4-8(12)15-10/h3-5,7,9-10H,1-2H3/t5-,7-,9+,10+/m1/s1","SPKNARKFCOPTSY-JBABRTIHSA-N",0,0,0,{"$nulls":5},5941,"ND","GenotypeAN2",-24324.6152325,9898.83410383,-2.45732123373,0.0436363347345,"213.0774@2.93",0.161222036418,2.93]
[213,3.9656303,10410464,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.394069671630859, 4637.53662109375), (55.995491027832031, 5205.51025390625), (58.889663696289062, 4734.337890625), (61.728679656982422, 5515.02587890625), (65.039634704589844, 8897.5166015625), (72.160110473632812, 5029.07373046875), (84.960578918457031, 9122.36328125), (88.076461791992188, 24797.6953125), (88.953460693359375, 5999.02880859375), (89.907257080078125, 21860.7890625), (90.903892517089844, 32159.50390625), (94.432029724121094, 5242.078125), (103.05531311035156, 7043.7060546875), (108.64144134521484, 5430.14697265625), (118.06591033935547, 14536.421875), (126.70597839355469, 5695.8154296875), (130.06561279296875, 64010.1171875), (131.93002319335938, 12317.2333984375), (140.04965209960938, 10076.5166015625), (143.0606689453125, 10146.5439453125), (144.044921875, 38963.921875), (148.94352722167969, 7190.74658203125), (149.94058227539062, 49909.1484375), (157.07685852050781, 24821.759765625), (158.06074523925781, 141596.28125), (162.24812316894531, 11049.603515625), (168.044677734375, 8013.86376953125), (169.07620239257812, 11180.44140625), (185.07154846191406, 2039429.5), (186.05549621582031, 390878.5625), (186.07443237304688, 85284.6953125), (187.06022644042969, 6753.17431640625), (187.4970703125, 7083.19140625), (208.03440856933594, 6669.25244140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VRNZBLTUSHYQEF-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00278916603317,"VRNZBLTUSHYQEF-UHFFFAOYSA-N",170309,null,null,"No description","C10H12O5",{"$nulls":3},"InChI=1S/C10H12O5/c1-5-8(12)9-6(13-5)4-10(15-9)3-2-7(11)14-10/h2-3,5-6,8-9,12H,4H2,1H3","VRNZBLTUSHYQEF-UHFFFAOYSA-N",{"$nulls":6},212.068473484,"Untitled","InChI=1S/C10H12O5/c1-5-8(12)9-6(13-5)4-10(15-9)3-2-7(11)14-10/h2-3,5-6,8-9,12H,4H2,1H3","VRNZBLTUSHYQEF-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-5-8(12)9-6(13-5)4-10(15-9)3-2-7(11)14-10/h2-3,5-6,8-9,12H,4H2,1H3","VRNZBLTUSHYQEF-UHFFFAOYSA-N",0,0,0,{"$nulls":5},170309,null,null,"No description","C10H12O5",{"$nulls":3},"InChI=1S/C10H12O5/c1-5-8(12)9-6(13-5)4-10(15-9)3-2-7(11)14-10/h2-3,5-6,8-9,12H,4H2,1H3","VRNZBLTUSHYQEF-UHFFFAOYSA-N",{"$nulls":6},212.068473484,"Untitled","InChI=1S/C10H12O5/c1-5-8(12)9-6(13-5)4-10(15-9)3-2-7(11)14-10/h2-3,5-6,8-9,12H,4H2,1H3","VRNZBLTUSHYQEF-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-5-8(12)9-6(13-5)4-10(15-9)3-2-7(11)14-10/h2-3,5-6,8-9,12H,4H2,1H3","VRNZBLTUSHYQEF-UHFFFAOYSA-N",0,0,0,{"$nulls":5},5941,"ND","GenotypeAN2",-24324.6152325,9898.83410383,-2.45732123373,0.0436363347345,"213.0774@2.93",0.161222036418,2.93]
[213,6.3848314,2219378.75,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(57.040081024169922, 1639.667236328125), (57.070953369140625, 2071.77294921875), (57.400470733642578, 1518.94873046875), (60.753650665283203, 1910.0762939453125), (66.863479614257812, 2044.504638671875), (77.80450439453125, 2051.076416015625), (80.541412353515625, 2168.06494140625), (83.086410522460938, 3161.37451171875), (84.96063232421875, 9985.9140625), (88.07659912109375, 21529.0859375), (88.867401123046875, 1964.630859375), (88.95355224609375, 13984.0693359375), (89.907272338867188, 27288.74609375), (90.645095825195312, 1739.9525146484375), (90.904159545898438, 35511.2109375), (93.177536010742188, 1979.3704833984375), (102.94895172119141, 2682.894775390625), (103.2425537109375, 1890.5557861328125), (108.91432189941406, 2387.392578125), (109.43821716308594, 2187.035888671875), (111.04449462890625, 2321.6865234375), (112.39907836914062, 1910.0225830078125), (120.04529571533203, 2590.342041015625), (122.02025604248047, 2263.25244140625), (130.0655517578125, 14836.470703125), (130.93341064453125, 8557.3984375), (131.93037414550781, 20359.763671875), (140.04963684082031, 2570.295166015625), (143.05953979492188, 2306.253662109375), (144.04496765136719, 9243.4638671875), (148.94390869140625, 20473.19921875), (149.94100952148438, 48868.21875), (150.01496887207031, 2261.1728515625), (155.62335205078125, 2338.666259765625), (156.66954040527344, 1946.46875), (157.07669067382812, 2332.347412109375), (158.06080627441406, 32587.255859375), (167.95127868652344, 3061.04541015625), (172.95802307128906, 2310.545166015625), (185.07168579101562, 407047.40625), (186.05577087402344, 76276.1484375), (186.07461547851562, 15528.1494140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UBPGILLNMDGSDS-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.46378050747e-05,"d":"2.46E-05"},"UBPGILLNMDGSDS-UHFFFAOYSA-N",119549,"CHEBI:87344","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:87344","An acetate ester that is the diacetate obtained by the formal condensation of the two hydroxy groups of diethylene glycol with two molecules of acetic acid respectively.","C8H14O5",{"$nulls":3},"InChI=1S/C8H14O5/c1-7(9)12-5-3-11-4-6-13-8(2)10/h3-6H2,1-2H3","UBPGILLNMDGSDS-UHFFFAOYSA-N",{"$nulls":6},190.084123548,"Oxydiethylene acetate","InChI=1S/C8H14O5/c1-7(9)12-5-3-11-4-6-13-8(2)10/h3-6H2,1-2H3","UBPGILLNMDGSDS-UHFFFAOYSA-N","InChI=1S/C8H14O5/c1-7(9)12-5-3-11-4-6-13-8(2)10/h3-6H2,1-2H3","UBPGILLNMDGSDS-UHFFFAOYSA-N",0,1,0,69411,"http://pubchem.ncbi.nlm.nih.gov/compound/69411","chebi","Oxydiethylene acetate///Diethylene glycol diacetate///Diglycol, diacetate///Diethylene glycol, diacetate///Ethanol, 2,2'-oxybis-, diacetate///Oxydiethylene di(acetate)///Bis(2-acetoxyethyl) ether///oxydiethan-2,1-diyldiacetat///Acetic acid, oxydiethylene ester///2-(2-acetyloxyethoxy)ethyl acetate///NSC 6310///EINECS 211-049-4///SBB060704///BRN 1777856///AI3-01458///Ethanol, 2,2'-oxybis-, 1,1'-diacetate///2-[2-(Acetyloxy)ethoxy]ethyl acetate///diglycol diacetate///Diethyleneglycoldiacetate///AC1Q1LCV///Oxybis(2-ethyl Acetate)///AC1L2BT5///AC1Q68DW///2,2'-Oxybisethanol diacetate///SCHEMBL853024///661368_ALDRICH///Ethanol,2'-oxybis-, diacetate///oxydiethane-2,1-diyl diacetate///CHEBI:87344///NSC6310///2-(2-acetoxyethoxy)ethyl acetate///oxydi(ethane-2,1-diyl) diacetate///NSC-6310///ZINC1693395///Diethylene glycol, diacetate (8CI)///AR-1K9464///ZINC01693395///AKOS003625013///MCULE-8376591692///2-[2-(Acetyloxy)ethoxy]ethyl acetate #///AN-46911///LP100268///LS-12686///OR047555///TL8004292///D1230///ST50410525///4-02-00-00216 (Beilstein Handbook Reference)///I14-57723",null,119549,"CHEBI:87344","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:87344","An acetate ester that is the diacetate obtained by the formal condensation of the two hydroxy groups of diethylene glycol with two molecules of acetic acid respectively.","C8H14O5",{"$nulls":3},"InChI=1S/C8H14O5/c1-7(9)12-5-3-11-4-6-13-8(2)10/h3-6H2,1-2H3","UBPGILLNMDGSDS-UHFFFAOYSA-N",{"$nulls":6},190.084123548,"Oxydiethylene acetate","InChI=1S/C8H14O5/c1-7(9)12-5-3-11-4-6-13-8(2)10/h3-6H2,1-2H3","UBPGILLNMDGSDS-UHFFFAOYSA-N","InChI=1S/C8H14O5/c1-7(9)12-5-3-11-4-6-13-8(2)10/h3-6H2,1-2H3","UBPGILLNMDGSDS-UHFFFAOYSA-N",0,1,0,69411,"http://pubchem.ncbi.nlm.nih.gov/compound/69411","chebi","Oxydiethylene acetate///Diethylene glycol diacetate///Diglycol, diacetate///Diethylene glycol, diacetate///Ethanol, 2,2'-oxybis-, diacetate///Oxydiethylene di(acetate)///Bis(2-acetoxyethyl) ether///oxydiethan-2,1-diyldiacetat///Acetic acid, oxydiethylene ester///2-(2-acetyloxyethoxy)ethyl acetate///NSC 6310///EINECS 211-049-4///SBB060704///BRN 1777856///AI3-01458///Ethanol, 2,2'-oxybis-, 1,1'-diacetate///2-[2-(Acetyloxy)ethoxy]ethyl acetate///diglycol diacetate///Diethyleneglycoldiacetate///AC1Q1LCV///Oxybis(2-ethyl Acetate)///AC1L2BT5///AC1Q68DW///2,2'-Oxybisethanol diacetate///SCHEMBL853024///661368_ALDRICH///Ethanol,2'-oxybis-, diacetate///oxydiethane-2,1-diyl diacetate///CHEBI:87344///NSC6310///2-(2-acetoxyethoxy)ethyl acetate///oxydi(ethane-2,1-diyl) diacetate///NSC-6310///ZINC1693395///Diethylene glycol, diacetate (8CI)///AR-1K9464///ZINC01693395///AKOS003625013///MCULE-8376591692///2-[2-(Acetyloxy)ethoxy]ethyl acetate #///AN-46911///LP100268///LS-12686///OR047555///TL8004292///D1230///ST50410525///4-02-00-00216 (Beilstein Handbook Reference)///I14-57723",null,5941,"ND","GenotypeAN2",-24324.6152325,9898.83410383,-2.45732123373,0.0436363347345,"213.0774@2.93",0.161222036418,2.93]
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description","C28H35NO3",{"$nulls":3},"InChI=1S/C28H35NO3/c1-17-9-8-12-22-26(31)20(4)19(3)25-23(16-21-10-6-5-7-11-21)29-27(32)28(22,25)24(30)14-13-18(2)15-17/h5-8,10-14,17-19,22-23,25-26,31H,4,9,15-16H2,1-3H3,(H,29,32)/b12-8+,14-13+/t17-,18-,19+,22-,23-,25-,26+,28+/m0/s1","QPGWFFXHPZTAJK-SIGIIZHGSA-N",{"$nulls":6},433.26169398,"Untitled","InChI=1S/C28H35NO3/c1-17-9-8-12-22-26(31)20(4)19(3)25-23(16-21-10-6-5-7-11-21)29-27(32)28(22,25)24(30)14-13-18(2)15-17/h5-8,10-14,17-19,22-23,25-26,31H,4,9,15-16H2,1-3H3,(H,29,32)","QPGWFFXHPZTAJK-UHFFFAOYSA-N","InChI=1S/C28H35NO3/c1-17-9-8-12-22-26(31)20(4)19(3)25-23(16-21-10-6-5-7-11-21)29-27(32)28(22,25)24(30)14-13-18(2)15-17/h5-8,10-14,17-19,22-23,25-26,31H,4,9,15-16H2,1-3H3,(H,29,32)/b12-8+,14-13+/t17-,18-,19+,22-,23-,25-,26+,28+/m0/s1","QPGWFFXHPZTAJK-SIGIIZHGSA-N",0,0,0,{"$nulls":5},179529,null,null,"No description","C28H35NO3",{"$nulls":3},"InChI=1S/C28H35NO3/c1-17-9-8-12-22-26(31)20(4)19(3)25-23(16-21-10-6-5-7-11-21)29-27(32)28(22,25)24(30)14-13-18(2)15-17/h5-8,10-14,17-19,22-23,25-26,31H,4,9,15-16H2,1-3H3,(H,29,32)/b12-8+,14-13+/t17-,18-,19+,22-,23-,25-,26+,28+/m0/s1","QPGWFFXHPZTAJK-SIGIIZHGSA-N",{"$nulls":6},433.26169398,"Untitled","InChI=1S/C28H35NO3/c1-17-9-8-12-22-26(31)20(4)19(3)25-23(16-21-10-6-5-7-11-21)29-27(32)28(22,25)24(30)14-13-18(2)15-17/h5-8,10-14,17-19,22-23,25-26,31H,4,9,15-16H2,1-3H3,(H,29,32)","QPGWFFXHPZTAJK-UHFFFAOYSA-N","InChI=1S/C28H35NO3/c1-17-9-8-12-22-26(31)20(4)19(3)25-23(16-21-10-6-5-7-11-21)29-27(32)28(22,25)24(30)14-13-18(2)15-17/h5-8,10-14,17-19,22-23,25-26,31H,4,9,15-16H2,1-3H3,(H,29,32)/b12-8+,14-13+/t17-,18-,19+,22-,23-,25-,26+,28+/m0/s1","QPGWFFXHPZTAJK-SIGIIZHGSA-N",0,0,0,{"$nulls":5},5172,"ND","GenotypeAN2",27792.2849625,10706.0837487,2.59593382742,0.0356355034333,"451.2839@8.25",0.142643713554,8.25]
[399,10.242124,1925126.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045333862304688, 10866.1162109375), (64.222343444824219, 2259.6298828125), (77.051155090332031, 2060.569091796875), (78.552276611328125, 2715.563720703125), (79.772064208984375, 2140.690185546875), (92.135368347167969, 4580.576171875), (108.55860137939453, 2191.93896484375), (124.31409454345703, 1917.6805419921875), (145.9951171875, 2522.298583984375), (183.14883422851562, 2714.576904296875), (252.47215270996094, 2467.098876953125), (273.32199096679688, 2225.335693359375), (352.41494750976562, 2345.272216796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QJDNWBNBGNMAFV-NLWGTHIKSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000225315213799,"QJDNWBNBGNMAFV-NLWGTHIKSA-N",100512,"CHEBI:126948","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:126948",null,"C21H23N3O4",{"$nulls":3},"InChI=1S/C21H23N3O4/c1-13(26)24-17-11-23(21(27)22-15-8-4-6-10-19(15)28-2)16-9-5-3-7-14(16)20(17)18(24)12-25/h3-10,17-18,20,25H,11-12H2,1-2H3,(H,22,27)/t17-,18+,20+/m0/s1","QJDNWBNBGNMAFV-NLWGTHIKSA-N",{"$nulls":6},381.168856216,"BRD-K22905567-001-01-2","InChI=1S/C21H23N3O4/c1-13(26)24-17-11-23(21(27)22-15-8-4-6-10-19(15)28-2)16-9-5-3-7-14(16)20(17)18(24)12-25/h3-10,17-18,20,25H,11-12H2,1-2H3,(H,22,27)","QJDNWBNBGNMAFV-UHFFFAOYSA-N","InChI=1S/C21H23N3O4/c1-13(26)24-17-11-23(21(27)22-15-8-4-6-10-19(15)28-2)16-9-5-3-7-14(16)20(17)18(24)12-25/h3-10,17-18,20,25H,11-12H2,1-2H3,(H,22,27)/t17-,18+,20+/m0/s1","QJDNWBNBGNMAFV-NLWGTHIKSA-N",0,1,0,54652599,"http://pubchem.ncbi.nlm.nih.gov/compound/54652599","chebi","BRD-K22905567-001-01-2",null,100512,"CHEBI:126948","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:126948",null,"C21H23N3O4",{"$nulls":3},"InChI=1S/C21H23N3O4/c1-13(26)24-17-11-23(21(27)22-15-8-4-6-10-19(15)28-2)16-9-5-3-7-14(16)20(17)18(24)12-25/h3-10,17-18,20,25H,11-12H2,1-2H3,(H,22,27)/t17-,18+,20+/m0/s1","QJDNWBNBGNMAFV-NLWGTHIKSA-N",{"$nulls":6},381.168856216,"BRD-K22905567-001-01-2","InChI=1S/C21H23N3O4/c1-13(26)24-17-11-23(21(27)22-15-8-4-6-10-19(15)28-2)16-9-5-3-7-14(16)20(17)18(24)12-25/h3-10,17-18,20,25H,11-12H2,1-2H3,(H,22,27)","QJDNWBNBGNMAFV-UHFFFAOYSA-N","InChI=1S/C21H23N3O4/c1-13(26)24-17-11-23(21(27)22-15-8-4-6-10-19(15)28-2)16-9-5-3-7-14(16)20(17)18(24)12-25/h3-10,17-18,20,25H,11-12H2,1-2H3,(H,22,27)/t17-,18+,20+/m0/s1","QJDNWBNBGNMAFV-NLWGTHIKSA-N",0,1,0,54652599,"http://pubchem.ncbi.nlm.nih.gov/compound/54652599","chebi","BRD-K22905567-001-01-2",null,2711,"ND","GenotypeAN2",281885.181245,88555.0332801,3.18316385646,0.0154225980481,"399.1852@8.31",0.0895760953845,8.31]
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[399,10.23809,1833642.375,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(60.045440673828125, 2863.04052734375), (80.206802368164062, 2163.763671875), (178.66108703613281, 2350.904541015625), (193.24368286132812, 2322.722900390625), (357.14874267578125, 2709.79638671875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SRKHGHLMEDVZRX-PNGOUSOWSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0012250583184,"SRKHGHLMEDVZRX-PNGOUSOWSA-N",115716,{"$nulls":3},"C22H26N2O5",{"$nulls":3},"InChI=1S/C22H26N2O5/c1-12-15-10-24-7-6-22(17-5-4-13(27-2)8-18(17)23-21(22)26)19(24)9-14(15)16(11-29-12)20(25)28-3/h4-5,8,11-12,14-15,19H,6-7,9-10H2,1-3H3,(H,23,26)/t12-,14-,15-,19+,22-/m0/s1","SRKHGHLMEDVZRX-PNGOUSOWSA-N",{"$nulls":6},398.184171932,"Vineridine","InChI=1S/C22H26N2O5/c1-12-15-10-24-7-6-22(17-5-4-13(27-2)8-18(17)23-21(22)26)19(24)9-14(15)16(11-29-12)20(25)28-3/h4-5,8,11-12,14-15,19H,6-7,9-10H2,1-3H3,(H,23,26)","SRKHGHLMEDVZRX-UHFFFAOYSA-N","InChI=1S/C22H26N2O5/c1-12-15-10-24-7-6-22(17-5-4-13(27-2)8-18(17)23-21(22)26)19(24)9-14(15)16(11-29-12)20(25)28-3/h4-5,8,11-12,14-15,19H,6-7,9-10H2,1-3H3,(H,23,26)/t12-,14-,15-,19+,22-/m0/s1","SRKHGHLMEDVZRX-PNGOUSOWSA-N",0,1,0,198910,"http://pubchem.ncbi.nlm.nih.gov/compound/198910","wikidata","Vineridine///Vineridin///Isocaboxine A///7-Epivinerine///3489-06-3///Formosanan-16-carboxylic acid, 11-methoxy-19-methyl-2-oxo-, methyl ester, (3-beta,7-alpha,19-alpha,20-alpha)-///AC1L56B3///STOCK1N-33782///ZINC4042220///MCULE-2455463053///LS-69723///W1080///methyl (1S,4aS,5aR,6S,10aS)-6'-methoxy-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate",null,115716,{"$nulls":3},"C22H26N2O5",{"$nulls":3},"InChI=1S/C22H26N2O5/c1-12-15-10-24-7-6-22(17-5-4-13(27-2)8-18(17)23-21(22)26)19(24)9-14(15)16(11-29-12)20(25)28-3/h4-5,8,11-12,14-15,19H,6-7,9-10H2,1-3H3,(H,23,26)/t12-,14-,15-,19+,22-/m0/s1","SRKHGHLMEDVZRX-PNGOUSOWSA-N",{"$nulls":6},398.184171932,"Vineridine","InChI=1S/C22H26N2O5/c1-12-15-10-24-7-6-22(17-5-4-13(27-2)8-18(17)23-21(22)26)19(24)9-14(15)16(11-29-12)20(25)28-3/h4-5,8,11-12,14-15,19H,6-7,9-10H2,1-3H3,(H,23,26)","SRKHGHLMEDVZRX-UHFFFAOYSA-N","InChI=1S/C22H26N2O5/c1-12-15-10-24-7-6-22(17-5-4-13(27-2)8-18(17)23-21(22)26)19(24)9-14(15)16(11-29-12)20(25)28-3/h4-5,8,11-12,14-15,19H,6-7,9-10H2,1-3H3,(H,23,26)/t12-,14-,15-,19+,22-/m0/s1","SRKHGHLMEDVZRX-PNGOUSOWSA-N",0,1,0,198910,"http://pubchem.ncbi.nlm.nih.gov/compound/198910","wikidata","Vineridine///Vineridin///Isocaboxine A///7-Epivinerine///3489-06-3///Formosanan-16-carboxylic acid, 11-methoxy-19-methyl-2-oxo-, methyl ester, (3-beta,7-alpha,19-alpha,20-alpha)-///AC1L56B3///STOCK1N-33782///ZINC4042220///MCULE-2455463053///LS-69723///W1080///methyl (1S,4aS,5aR,6S,10aS)-6'-methoxy-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate",null,2711,"ND","GenotypeAN2",281885.181245,88555.0332801,3.18316385646,0.0154225980481,"399.1852@8.31",0.0895760953845,8.31]
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[311,6.299067,5835141,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003074645996094, 18735.09375), (53.005252838134766, 2545.78076171875), (55.055313110351562, 2948.45166015625), (57.070964813232422, 345357.65625), (58.073982238769531, 2976.034423828125), (58.126571655273438, 2310.832275390625), (59.991371154785156, 31886.619140625), (72.042274475097656, 3264.47412109375), (72.045387268066406, 49102.0703125), (80.718467712402344, 2891.236328125), (84.96044921875, 6024.6767578125), (88.022506713867188, 33030.171875), (96.374412536621094, 3079.772705078125), (97.357986450195312, 3069.440673828125), (98.672447204589844, 2593.016357421875), (100.07643127441406, 41927.28125), (113.06976318359375, 2592.11181640625), (114.81135559082031, 2978.14599609375), (116.05348205566406, 48368.80859375), (118.89859008789062, 3374.04638671875), (142.21037292480469, 2560.860595703125), (156.13883972167969, 34120.1484375), (172.11593627929688, 38774.625), (237.11251831054688, 3526.86865234375), (291.715087890625, 2763.28564453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VTVQHYQGTTVKDE-CCUKBNNFSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.23891403515E-4,"VTVQHYQGTTVKDE-CCUKBNNFSA-N",130755,"CHEBI:9036","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9036","An indole alkaloid that is sarpagan bearing hydroxy groups at positions 10 and 17.","C19H22N2O2",{"$nulls":3},"InChI=1S/C19H22N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,12,15,17-18,20,22-23H,6-9H2,1H3/b10-2-/t12-,15+,17-,18-/m0/s1","VTVQHYQGTTVKDE-CCUKBNNFSA-N",null,"C09239","http://www.genome.jp/dbget-bin/www_bget?C09239",{"$nulls":3},310.168127944,"Raupin","InChI=1S/C19H22N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,12,15,17-18,20,22-23H,6-9H2,1H3","VTVQHYQGTTVKDE-UHFFFAOYSA-N","InChI=1S/C19H22N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,12,15,17-18,20,22-23H,6-9H2,1H3/b10-2-/t12-,15+,17-,18-/m0/s1","VTVQHYQGTTVKDE-CCUKBNNFSA-N",0,1,0,12314884,"http://pubchem.ncbi.nlm.nih.gov/compound/12314884","chebi","Raupin///10,17-Sarpagandiol///Sarpagan-10,17-diol///Sarpagine///UNII-XD54MPV6VQ///XD54MPV6VQ///CHEBI:9036///482-68-8///EINECS 207-583-2///ZINC56871301///6,10-Methanoindolo(3,2-b)quinolizin-11-ylmethanol, 9-ethylidene-5,6,9,10,11,11a,12-octahydro-2-hydroxy-",null,130755,"CHEBI:9036","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9036","An indole alkaloid that is sarpagan bearing hydroxy groups at positions 10 and 17.","C19H22N2O2",{"$nulls":3},"InChI=1S/C19H22N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,12,15,17-18,20,22-23H,6-9H2,1H3/b10-2-/t12-,15+,17-,18-/m0/s1","VTVQHYQGTTVKDE-CCUKBNNFSA-N",null,"C09239","http://www.genome.jp/dbget-bin/www_bget?C09239",{"$nulls":3},310.168127944,"Raupin","InChI=1S/C19H22N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,12,15,17-18,20,22-23H,6-9H2,1H3","VTVQHYQGTTVKDE-UHFFFAOYSA-N","InChI=1S/C19H22N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,12,15,17-18,20,22-23H,6-9H2,1H3/b10-2-/t12-,15+,17-,18-/m0/s1","VTVQHYQGTTVKDE-CCUKBNNFSA-N",0,1,0,12314884,"http://pubchem.ncbi.nlm.nih.gov/compound/12314884","chebi","Raupin///10,17-Sarpagandiol///Sarpagan-10,17-diol///Sarpagine///UNII-XD54MPV6VQ///XD54MPV6VQ///CHEBI:9036///482-68-8///EINECS 207-583-2///ZINC56871301///6,10-Methanoindolo(3,2-b)quinolizin-11-ylmethanol, 9-ethylidene-5,6,9,10,11,11a,12-octahydro-2-hydroxy-",null,90,"ND","GenotypeAN2",-34215345.309,12370508.9129,-2.76588017114,0.0278589347704,"311.1693@7.15",0.123285043628,7.15]
[311,6.299067,5835141,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003074645996094, 18735.09375), (53.005252838134766, 2545.78076171875), (55.055313110351562, 2948.45166015625), (57.070964813232422, 345357.65625), (58.073982238769531, 2976.034423828125), (58.126571655273438, 2310.832275390625), (59.991371154785156, 31886.619140625), (72.042274475097656, 3264.47412109375), (72.045387268066406, 49102.0703125), (80.718467712402344, 2891.236328125), (84.96044921875, 6024.6767578125), (88.022506713867188, 33030.171875), (96.374412536621094, 3079.772705078125), (97.357986450195312, 3069.440673828125), (98.672447204589844, 2593.016357421875), (100.07643127441406, 41927.28125), (113.06976318359375, 2592.11181640625), (114.81135559082031, 2978.14599609375), (116.05348205566406, 48368.80859375), (118.89859008789062, 3374.04638671875), (142.21037292480469, 2560.860595703125), (156.13883972167969, 34120.1484375), (172.11593627929688, 38774.625), (237.11251831054688, 3526.86865234375), (291.715087890625, 2763.28564453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_POYKOUXGSGTAEI-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.08909143844e-05,"d":"9.09E-05"},"POYKOUXGSGTAEI-UHFFFAOYSA-N",95340,"CHEBI:108193","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:108193",null,"C18H22N4O",{"$nulls":3},"InChI=1S/C18H22N4O/c1-12-16(10-19-21(12)3)8-14-6-5-7-15(18(14)23)9-17-11-20-22(4)13(17)2/h8-11H,5-7H2,1-4H3","POYKOUXGSGTAEI-UHFFFAOYSA-N",{"$nulls":6},310.179361324,"AC1N3O1X","InChI=1S/C18H22N4O/c1-12-16(10-19-21(12)3)8-14-6-5-7-15(18(14)23)9-17-11-20-22(4)13(17)2/h8-11H,5-7H2,1-4H3","POYKOUXGSGTAEI-UHFFFAOYSA-N","InChI=1S/C18H22N4O/c1-12-16(10-19-21(12)3)8-14-6-5-7-15(18(14)23)9-17-11-20-22(4)13(17)2/h8-11H,5-7H2,1-4H3","POYKOUXGSGTAEI-UHFFFAOYSA-N",0,1,0,4115506,"http://pubchem.ncbi.nlm.nih.gov/compound/4115506","chebi","AC1N3O1X///MCULE-3544113444///2,6-bis[(1,5-dimethylpyrazol-4-yl)methylidene]cyclohexan-1-one",null,95340,"CHEBI:108193","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:108193",null,"C18H22N4O",{"$nulls":3},"InChI=1S/C18H22N4O/c1-12-16(10-19-21(12)3)8-14-6-5-7-15(18(14)23)9-17-11-20-22(4)13(17)2/h8-11H,5-7H2,1-4H3","POYKOUXGSGTAEI-UHFFFAOYSA-N",{"$nulls":6},310.179361324,"AC1N3O1X","InChI=1S/C18H22N4O/c1-12-16(10-19-21(12)3)8-14-6-5-7-15(18(14)23)9-17-11-20-22(4)13(17)2/h8-11H,5-7H2,1-4H3","POYKOUXGSGTAEI-UHFFFAOYSA-N","InChI=1S/C18H22N4O/c1-12-16(10-19-21(12)3)8-14-6-5-7-15(18(14)23)9-17-11-20-22(4)13(17)2/h8-11H,5-7H2,1-4H3","POYKOUXGSGTAEI-UHFFFAOYSA-N",0,1,0,4115506,"http://pubchem.ncbi.nlm.nih.gov/compound/4115506","chebi","AC1N3O1X///MCULE-3544113444///2,6-bis[(1,5-dimethylpyrazol-4-yl)methylidene]cyclohexan-1-one",null,53,"ND","GenotypeAN2",-33599994.5433,12023328.6999,-2.79456674453,0.0267322110239,"311.1693@6.88",0.120542701092,6.88]
[311,6.299067,5835141,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003074645996094, 18735.09375), (53.005252838134766, 2545.78076171875), (55.055313110351562, 2948.45166015625), (57.070964813232422, 345357.65625), (58.073982238769531, 2976.034423828125), (58.126571655273438, 2310.832275390625), (59.991371154785156, 31886.619140625), (72.042274475097656, 3264.47412109375), (72.045387268066406, 49102.0703125), (80.718467712402344, 2891.236328125), (84.96044921875, 6024.6767578125), (88.022506713867188, 33030.171875), (96.374412536621094, 3079.772705078125), (97.357986450195312, 3069.440673828125), (98.672447204589844, 2593.016357421875), (100.07643127441406, 41927.28125), (113.06976318359375, 2592.11181640625), (114.81135559082031, 2978.14599609375), (116.05348205566406, 48368.80859375), (118.89859008789062, 3374.04638671875), (142.21037292480469, 2560.860595703125), (156.13883972167969, 34120.1484375), (172.11593627929688, 38774.625), (237.11251831054688, 3526.86865234375), (291.715087890625, 2763.28564453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SWBJFMHHQOBNAT-WDEREUQCSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00313282834182,"SWBJFMHHQOBNAT-WDEREUQCSA-N",116966,"CHEBI:73022///CHEBI:73023","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73022///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73023","A dipeptide that is the N1-(Nalpha-acetyl-L-histidyl) derivative of D-prolinamide.///A dipeptide that is the N1-(Nalpha-acetyl-L-histidyl) derivative of D-proline.","C13H19N5O3",{"$nulls":3},"InChI=1S/C13H19N5O3/c1-8(19)17-10(5-9-6-15-7-16-9)13(21)18-4-2-3-11(18)12(14)20/h6-7,10-11H,2-5H2,1H3,(H2,14,20)(H,15,16)(H,17,19)/t10-,11+/m0/s1","SWBJFMHHQOBNAT-WDEREUQCSA-N",{"$nulls":6},293.148789468,"Ac-Hp-NH2","InChI=1S/C13H19N5O3/c1-8(19)17-10(5-9-6-15-7-16-9)13(21)18-4-2-3-11(18)12(14)20/h6-7,10-11H,2-5H2,1H3,(H2,14,20)(H,15,16)(H,17,19)","SWBJFMHHQOBNAT-UHFFFAOYSA-N","InChI=1S/C13H19N5O3/c1-8(19)17-10(5-9-6-15-7-16-9)13(21)18-4-2-3-11(18)12(14)20/h6-7,10-11H,2-5H2,1H3,(H2,14,20)(H,15,16)(H,17,19)/t10-,11+/m0/s1","SWBJFMHHQOBNAT-WDEREUQCSA-N",0,1,0,447134,"http://pubchem.ncbi.nlm.nih.gov/compound/447134","chebi","Ac-Hp-NH2///N-ACETYL-L-HIS-D-PRO-NH2///N(alpha)-acetyl-L-histidyl-D-prolinamide///Ac-His-D-Pro-NH2///AC1L9KI2///CHEBI:73022///CHEBI:73023///N-ACETYL-L-HIS-D-PRO-OH///N(alpha)-acetyl-L-histidyl-D-proline///(2R)-1-[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide",null,116966,"CHEBI:73022///CHEBI:73023","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73022///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73023","A dipeptide that is the N1-(Nalpha-acetyl-L-histidyl) derivative of D-prolinamide.///A dipeptide that is the N1-(Nalpha-acetyl-L-histidyl) derivative of D-proline.","C13H19N5O3",{"$nulls":3},"InChI=1S/C13H19N5O3/c1-8(19)17-10(5-9-6-15-7-16-9)13(21)18-4-2-3-11(18)12(14)20/h6-7,10-11H,2-5H2,1H3,(H2,14,20)(H,15,16)(H,17,19)/t10-,11+/m0/s1","SWBJFMHHQOBNAT-WDEREUQCSA-N",{"$nulls":6},293.148789468,"Ac-Hp-NH2","InChI=1S/C13H19N5O3/c1-8(19)17-10(5-9-6-15-7-16-9)13(21)18-4-2-3-11(18)12(14)20/h6-7,10-11H,2-5H2,1H3,(H2,14,20)(H,15,16)(H,17,19)","SWBJFMHHQOBNAT-UHFFFAOYSA-N","InChI=1S/C13H19N5O3/c1-8(19)17-10(5-9-6-15-7-16-9)13(21)18-4-2-3-11(18)12(14)20/h6-7,10-11H,2-5H2,1H3,(H2,14,20)(H,15,16)(H,17,19)/t10-,11+/m0/s1","SWBJFMHHQOBNAT-WDEREUQCSA-N",0,1,0,447134,"http://pubchem.ncbi.nlm.nih.gov/compound/447134","chebi","Ac-Hp-NH2///N-ACETYL-L-HIS-D-PRO-NH2///N(alpha)-acetyl-L-histidyl-D-prolinamide///Ac-His-D-Pro-NH2///AC1L9KI2///CHEBI:73022///CHEBI:73023///N-ACETYL-L-HIS-D-PRO-OH///N(alpha)-acetyl-L-histidyl-D-proline///(2R)-1-[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide",null,90,"ND","GenotypeAN2",-34215345.309,12370508.9129,-2.76588017114,0.0278589347704,"311.1693@7.15",0.123285043628,7.15]
[311,6.299067,5835141,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003074645996094, 18735.09375), (53.005252838134766, 2545.78076171875), (55.055313110351562, 2948.45166015625), (57.070964813232422, 345357.65625), (58.073982238769531, 2976.034423828125), (58.126571655273438, 2310.832275390625), (59.991371154785156, 31886.619140625), (72.042274475097656, 3264.47412109375), (72.045387268066406, 49102.0703125), (80.718467712402344, 2891.236328125), (84.96044921875, 6024.6767578125), (88.022506713867188, 33030.171875), (96.374412536621094, 3079.772705078125), (97.357986450195312, 3069.440673828125), (98.672447204589844, 2593.016357421875), (100.07643127441406, 41927.28125), (113.06976318359375, 2592.11181640625), (114.81135559082031, 2978.14599609375), (116.05348205566406, 48368.80859375), (118.89859008789062, 3374.04638671875), (142.21037292480469, 2560.860595703125), (156.13883972167969, 34120.1484375), (172.11593627929688, 38774.625), (237.11251831054688, 3526.86865234375), (291.715087890625, 2763.28564453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BFMBKRQFMIILCH-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000685067475387,"BFMBKRQFMIILCH-UHFFFAOYSA-N",8482,{"$nulls":3},"C17H24N2O2",{"$nulls":3},"InChI=1S/C17H24N2O2/c1-3-19(4-2)13-12-17(14-8-6-5-7-9-14)11-10-15(20)18-16(17)21/h5-9H,3-4,10-13H2,1-2H3,(H,18,20,21)","BFMBKRQFMIILCH-UHFFFAOYSA-N",{"$nulls":6},288.183778008,"Phenglutarimide","InChI=1S/C17H24N2O2/c1-3-19(4-2)13-12-17(14-8-6-5-7-9-14)11-10-15(20)18-16(17)21/h5-9H,3-4,10-13H2,1-2H3,(H,18,20,21)","BFMBKRQFMIILCH-UHFFFAOYSA-N","InChI=1S/C17H24N2O2/c1-3-19(4-2)13-12-17(14-8-6-5-7-9-14)11-10-15(20)18-16(17)21/h5-9H,3-4,10-13H2,1-2H3,(H,18,20,21)","BFMBKRQFMIILCH-UHFFFAOYSA-N",0,1,0,102669,"http://pubchem.ncbi.nlm.nih.gov/compound/102669","wikidata","Phenglutarimide///Aturban///Phenglutarimid///Aturbane///1156-05-4///Ciba 10870///UNII-679RC9H8TG///679RC9H8TG///2,6-Piperidinedione, 3-[2-(diethylamino)ethyl]-3-phenyl-///2,2-Diethylaminoethyl-2-phenylglutarimide///2-(2-(Diethylamino)ethyl)-2-phenylglutarimide///Glutarimide, 2-(2-(diethylamino)ethyl)-2-phenyl-///3-[2-(diethylamino)ethyl]-3-phenylpiperidine-2,6-dione///2,6-Piperidinedione, 3-(2-(diethylamino)ethyl)-3-phenyl-///Fenglutarimida///Phenglutarimidum///Phenglutarimide (INN)///ACMC-20mh7q///AC1L2TAT///SCHEMBL250700///2,6-Piperidinedione, 3-[2-(diethylamino)ethyl]-3-phenyl-, (3R)-///CHEMBL1096643///1674-96-0 (hydrochloride)///CTK0I3630///BFMBKRQFMIILCH-UHFFFAOYSA-N///D07301///4-22-00-06594 (Beilstein Handbook Reference)///3-(2-diethylaminoethyl)-3-phenylpiperidine-2,6-dione///3-[2-(Diethylamino)ethyl]-3-phenyl-2,6-piperidinedione #///112924-18-2",null,8482,{"$nulls":3},"C17H24N2O2",{"$nulls":3},"InChI=1S/C17H24N2O2/c1-3-19(4-2)13-12-17(14-8-6-5-7-9-14)11-10-15(20)18-16(17)21/h5-9H,3-4,10-13H2,1-2H3,(H,18,20,21)","BFMBKRQFMIILCH-UHFFFAOYSA-N",{"$nulls":6},288.183778008,"Phenglutarimide","InChI=1S/C17H24N2O2/c1-3-19(4-2)13-12-17(14-8-6-5-7-9-14)11-10-15(20)18-16(17)21/h5-9H,3-4,10-13H2,1-2H3,(H,18,20,21)","BFMBKRQFMIILCH-UHFFFAOYSA-N","InChI=1S/C17H24N2O2/c1-3-19(4-2)13-12-17(14-8-6-5-7-9-14)11-10-15(20)18-16(17)21/h5-9H,3-4,10-13H2,1-2H3,(H,18,20,21)","BFMBKRQFMIILCH-UHFFFAOYSA-N",0,1,0,102669,"http://pubchem.ncbi.nlm.nih.gov/compound/102669","wikidata","Phenglutarimide///Aturban///Phenglutarimid///Aturbane///1156-05-4///Ciba 10870///UNII-679RC9H8TG///679RC9H8TG///2,6-Piperidinedione, 3-[2-(diethylamino)ethyl]-3-phenyl-///2,2-Diethylaminoethyl-2-phenylglutarimide///2-(2-(Diethylamino)ethyl)-2-phenylglutarimide///Glutarimide, 2-(2-(diethylamino)ethyl)-2-phenyl-///3-[2-(diethylamino)ethyl]-3-phenylpiperidine-2,6-dione///2,6-Piperidinedione, 3-(2-(diethylamino)ethyl)-3-phenyl-///Fenglutarimida///Phenglutarimidum///Phenglutarimide (INN)///ACMC-20mh7q///AC1L2TAT///SCHEMBL250700///2,6-Piperidinedione, 3-[2-(diethylamino)ethyl]-3-phenyl-, (3R)-///CHEMBL1096643///1674-96-0 (hydrochloride)///CTK0I3630///BFMBKRQFMIILCH-UHFFFAOYSA-N///D07301///4-22-00-06594 (Beilstein Handbook Reference)///3-(2-diethylaminoethyl)-3-phenylpiperidine-2,6-dione///3-[2-(Diethylamino)ethyl]-3-phenyl-2,6-piperidinedione #///112924-18-2",null,3961,"ND","GenotypeAN2",-12288.269338,4374.90042904,-2.8088112032,0.0261906032415,"311.1696@10.44",0.119354922984,10.44]
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sequence.","C13H17N3O5",{"$nulls":3},"InChI=1S/C13H17N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,17H,5-7,14H2,(H,15,18)(H,16,21)(H,19,20)/t10-/m0/s1","HIINQLBHPIQYHN-JTQLQIEISA-N",{"$nulls":6},295.116820644,"Tyr-gly-gly","InChI=1S/C13H17N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,17H,5-7,14H2,(H,15,18)(H,16,21)(H,19,20)","HIINQLBHPIQYHN-UHFFFAOYSA-N","InChI=1S/C13H17N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,17H,5-7,14H2,(H,15,18)(H,16,21)(H,19,20)/t10-/m0/s1","HIINQLBHPIQYHN-JTQLQIEISA-N",0,1,0,123715,"http://pubchem.ncbi.nlm.nih.gov/compound/123715","chebi","Tyr-gly-gly///Tyrosylglycylglycine///l-tyrosylglycylglycine///21778-69-8///CHEMBL191422///CHEBI:74991///L-Tyr-Gly-Gly-OH///Tgg tripeptide///Ygg tripeptide///L-Tyr-Gly-Gly///tyrosyl-glycyl-glycine///IMREG-1///H-TYR-GLY-GLY-OH///AC1L3X6A///SCHEMBL4405069///HIINQLBHPIQYHN-JTQLQIEISA-N///Glycine, N-(N-L-tyrosylglycyl)-///ZINC2575477///1055AB///AR-1J3470///BDBM50169197///TYR-GLY-GLY CRYSTALLINE 99%///AKOS010407461///AK-48034///AM005520///AJ-112610///(S)-2-(2-(2-Amino-3-(4-hydroxyphenyl)propanamido)acetamido)acetic acid///{2-[(2S)-2-AMINO-3-(4-HYDROXYPHENYL)PROPANAMIDO]ACETAMIDO}ACETIC ACID///{2-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-acetylamino}-acetic acid///2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetic acid///YGG",null,41633,"CHEBI:74991","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74991","A tripeptide composed of one L-tyrosine and two glycine residues joined in sequence.","C13H17N3O5",{"$nulls":3},"InChI=1S/C13H17N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,17H,5-7,14H2,(H,15,18)(H,16,21)(H,19,20)/t10-/m0/s1","HIINQLBHPIQYHN-JTQLQIEISA-N",{"$nulls":6},295.116820644,"Tyr-gly-gly","InChI=1S/C13H17N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,17H,5-7,14H2,(H,15,18)(H,16,21)(H,19,20)","HIINQLBHPIQYHN-UHFFFAOYSA-N","InChI=1S/C13H17N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,17H,5-7,14H2,(H,15,18)(H,16,21)(H,19,20)/t10-/m0/s1","HIINQLBHPIQYHN-JTQLQIEISA-N",0,1,0,123715,"http://pubchem.ncbi.nlm.nih.gov/compound/123715","chebi","Tyr-gly-gly///Tyrosylglycylglycine///l-tyrosylglycylglycine///21778-69-8///CHEMBL191422///CHEBI:74991///L-Tyr-Gly-Gly-OH///Tgg tripeptide///Ygg tripeptide///L-Tyr-Gly-Gly///tyrosyl-glycyl-glycine///IMREG-1///H-TYR-GLY-GLY-OH///AC1L3X6A///SCHEMBL4405069///HIINQLBHPIQYHN-JTQLQIEISA-N///Glycine, N-(N-L-tyrosylglycyl)-///ZINC2575477///1055AB///AR-1J3470///BDBM50169197///TYR-GLY-GLY CRYSTALLINE 99%///AKOS010407461///AK-48034///AM005520///AJ-112610///(S)-2-(2-(2-Amino-3-(4-hydroxyphenyl)propanamido)acetamido)acetic acid///{2-[(2S)-2-AMINO-3-(4-HYDROXYPHENYL)PROPANAMIDO]ACETAMIDO}ACETIC ACID///{2-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-acetylamino}-acetic acid///2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetic acid///YGG",null,1102,"ND","GenotypeAN2",-1211176.51288,506168.061804,-2.39283472086,0.0479685497541,"313.1651@6.86",0.170114242686,6.86]
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16574.91796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XTBMLWZKNWXUHV-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0163102578193,"XTBMLWZKNWXUHV-UHFFFAOYSA-N",143737,"CHEBI:6082","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:6082",null,"C18H17NO3",{"$nulls":3},"InChI=1S/C18H17NO3/c1-19-15-10-9-13(21-2)11-14(15)17(20)18(22-3)16(19)12-7-5-4-6-8-12/h4-11H,1-3H3","XTBMLWZKNWXUHV-UHFFFAOYSA-N",null,"C10699","http://www.genome.jp/dbget-bin/www_bget?C10699",{"$nulls":3},295.120843404,"Japonine","InChI=1S/C18H17NO3/c1-19-15-10-9-13(21-2)11-14(15)17(20)18(22-3)16(19)12-7-5-4-6-8-12/h4-11H,1-3H3","XTBMLWZKNWXUHV-UHFFFAOYSA-N","InChI=1S/C18H17NO3/c1-19-15-10-9-13(21-2)11-14(15)17(20)18(22-3)16(19)12-7-5-4-6-8-12/h4-11H,1-3H3","XTBMLWZKNWXUHV-UHFFFAOYSA-N",0,1,0,442915,"http://pubchem.ncbi.nlm.nih.gov/compound/442915","chebi","Japonine///AC1L9DMZ///C10699///3,6-dimethoxy-1-methyl-2-phenylquinolin-4-one///CHEBI:6082///HE193562///3,6-dimethoxy-1-methyl-2-phenyl-quinolin-4-one///4(1H)-QUINOLINONE,3,6-DIMETHOXY-1-METHYL-2-PHENYL-///30426-61-0",null,143737,"CHEBI:6082","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:6082",null,"C18H17NO3",{"$nulls":3},"InChI=1S/C18H17NO3/c1-19-15-10-9-13(21-2)11-14(15)17(20)18(22-3)16(19)12-7-5-4-6-8-12/h4-11H,1-3H3","XTBMLWZKNWXUHV-UHFFFAOYSA-N",null,"C10699","http://www.genome.jp/dbget-bin/www_bget?C10699",{"$nulls":3},295.120843404,"Japonine","InChI=1S/C18H17NO3/c1-19-15-10-9-13(21-2)11-14(15)17(20)18(22-3)16(19)12-7-5-4-6-8-12/h4-11H,1-3H3","XTBMLWZKNWXUHV-UHFFFAOYSA-N","InChI=1S/C18H17NO3/c1-19-15-10-9-13(21-2)11-14(15)17(20)18(22-3)16(19)12-7-5-4-6-8-12/h4-11H,1-3H3","XTBMLWZKNWXUHV-UHFFFAOYSA-N",0,1,0,442915,"http://pubchem.ncbi.nlm.nih.gov/compound/442915","chebi","Japonine///AC1L9DMZ///C10699///3,6-dimethoxy-1-methyl-2-phenylquinolin-4-one///CHEBI:6082///HE193562///3,6-dimethoxy-1-methyl-2-phenyl-quinolin-4-one///4(1H)-QUINOLINONE,3,6-DIMETHOXY-1-METHYL-2-PHENYL-///30426-61-0",null,1846,"ND","GenotypeAN2",-1365721.33108,497497.56323,-2.74518195068,0.0287027581714,"313.1651@6.82",0.125208178227,6.82]
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16574.91796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WVGPGNPCZPYCLK-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.86851569724E-3,"WVGPGNPCZPYCLK-UHFFFAOYSA-N",180873,null,null,"No description","C12H17N5O4",{"$nulls":3},"InChI=1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3","WVGPGNPCZPYCLK-UHFFFAOYSA-N",{"$nulls":6},295.128054024,"Untitled","InChI=1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3","WVGPGNPCZPYCLK-UHFFFAOYSA-N","InChI=1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3","WVGPGNPCZPYCLK-UHFFFAOYSA-N",0,0,0,{"$nulls":5},180873,null,null,"No description","C12H17N5O4",{"$nulls":3},"InChI=1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3","WVGPGNPCZPYCLK-UHFFFAOYSA-N",{"$nulls":6},295.128054024,"Untitled","InChI=1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3","WVGPGNPCZPYCLK-UHFFFAOYSA-N","InChI=1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3","WVGPGNPCZPYCLK-UHFFFAOYSA-N",0,0,0,{"$nulls":5},1102,"ND","GenotypeAN2",-1211176.51288,506168.061804,-2.39283472086,0.0479685497541,"313.1651@6.86",0.170114242686,6.86]
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ID:146098///AC1L40Z1///SCHEMBL7512181///AQRYUWBBKDNOHV-XLPZGREQSA-N///ZINC5863038///AR-1H5714///NSC 240591///6-Ethoxy-9-(2-deoxy-beta-D-ribofuranosyl)-9H-purin-2-amine///(2R,3S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol///9H-Purin-2-amine, 9-(2-deoxy-beta-D-erythro-pentofuranosyl)-6-ethoxy-",null,4829,"CHEBI:61013","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61013","A purine 2'-deoxyribonucleoside having O6-ethylguanine as the 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major spoecies at pH 7.3.///An O-acylcarnitine compound having adipoyl as the acyl substituent.","C13H24NO6+","HMDB61677","http://www.hmdb.ca/metabolites/HMDB61677",null,"InChI=1S/C13H23NO6/c1-14(2,3)9-10(8-12(17)18)20-13(19)7-5-4-6-11(15)16/h10H,4-9H2,1-3H3,(H-,15,16,17,18)/p+1","BSVHAXJKBCWVDA-UHFFFAOYSA-O",{"$nulls":3},"LMFA07070087","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA07070087",null,290.159813908,"O-adipoylcarnitine(1-)///O-adipoylcarnitine///O-Adipoylcarnitine","InChI=1S/C13H23NO6/c1-14(2,3)9-10(8-12(17)18)20-13(19)7-5-4-6-11(15)16/h10H,4-9H2,1-3H3,(H-,15,16,17,18)/p+1","BSVHAXJKBCWVDA-UHFFFAOYSA-O","InChI=1S/C13H23NO6/c1-14(2,3)9-10(8-12(17)18)20-13(19)7-5-4-6-11(15)16/h10H,4-9H2,1-3H3,(H-,15,16,17,18)/p+1","BSVHAXJKBCWVDA-UHFFFAOYSA-O",0,1,1,71296139,"http://pubchem.ncbi.nlm.nih.gov/compound/71296139","chebi///lipidmaps///hmdb","3-[(5-carboxypentanoyl)oxy]-4-(trimethylammonio)butanoate///O-DC6:0carnitine(1-)///O-hexanedioylcarnitine///O-hexanedioylcarnitine(1-)///Adipoylcarnitine",null,1846,"ND","GenotypeAN2",-1365721.33108,497497.56323,-2.74518195068,0.0287027581714,"313.1651@6.82",0.125208178227,6.82]
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major spoecies at pH 7.3.///An O-acylcarnitine compound having adipoyl as the acyl substituent.","C13H24NO6+","HMDB61677","http://www.hmdb.ca/metabolites/HMDB61677",null,"InChI=1S/C13H23NO6/c1-14(2,3)9-10(8-12(17)18)20-13(19)7-5-4-6-11(15)16/h10H,4-9H2,1-3H3,(H-,15,16,17,18)/p+1","BSVHAXJKBCWVDA-UHFFFAOYSA-O",{"$nulls":3},"LMFA07070087","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA07070087",null,290.159813908,"O-adipoylcarnitine(1-)///O-adipoylcarnitine///O-Adipoylcarnitine","InChI=1S/C13H23NO6/c1-14(2,3)9-10(8-12(17)18)20-13(19)7-5-4-6-11(15)16/h10H,4-9H2,1-3H3,(H-,15,16,17,18)/p+1","BSVHAXJKBCWVDA-UHFFFAOYSA-O","InChI=1S/C13H23NO6/c1-14(2,3)9-10(8-12(17)18)20-13(19)7-5-4-6-11(15)16/h10H,4-9H2,1-3H3,(H-,15,16,17,18)/p+1","BSVHAXJKBCWVDA-UHFFFAOYSA-O",0,1,1,71296139,"http://pubchem.ncbi.nlm.nih.gov/compound/71296139","chebi///lipidmaps///hmdb","3-[(5-carboxypentanoyl)oxy]-4-(trimethylammonio)butanoate///O-DC6:0carnitine(1-)///O-hexanedioylcarnitine///O-hexanedioylcarnitine(1-)///Adipoylcarnitine",null,11957,"CHEBI:77082///CHEBI:68568","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:77082///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68568","A dicarboxylic acid monoanion that is the conjugate base of O-adipoylcarnitine; major spoecies at pH 7.3.///An O-acylcarnitine compound having adipoyl as the acyl substituent.","C13H24NO6+","HMDB61677","http://www.hmdb.ca/metabolites/HMDB61677",null,"InChI=1S/C13H23NO6/c1-14(2,3)9-10(8-12(17)18)20-13(19)7-5-4-6-11(15)16/h10H,4-9H2,1-3H3,(H-,15,16,17,18)/p+1","BSVHAXJKBCWVDA-UHFFFAOYSA-O",{"$nulls":3},"LMFA07070087","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA07070087",null,290.159813908,"O-adipoylcarnitine(1-)///O-adipoylcarnitine///O-Adipoylcarnitine","InChI=1S/C13H23NO6/c1-14(2,3)9-10(8-12(17)18)20-13(19)7-5-4-6-11(15)16/h10H,4-9H2,1-3H3,(H-,15,16,17,18)/p+1","BSVHAXJKBCWVDA-UHFFFAOYSA-O","InChI=1S/C13H23NO6/c1-14(2,3)9-10(8-12(17)18)20-13(19)7-5-4-6-11(15)16/h10H,4-9H2,1-3H3,(H-,15,16,17,18)/p+1","BSVHAXJKBCWVDA-UHFFFAOYSA-O",0,1,1,71296139,"http://pubchem.ncbi.nlm.nih.gov/compound/71296139","chebi///lipidmaps///hmdb","3-[(5-carboxypentanoyl)oxy]-4-(trimethylammonio)butanoate///O-DC6:0carnitine(1-)///O-hexanedioylcarnitine///O-hexanedioylcarnitine(1-)///Adipoylcarnitine",null,1102,"ND","GenotypeAN2",-1211176.51288,506168.061804,-2.39283472086,0.0479685497541,"313.1651@6.86",0.170114242686,6.86]
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substituent.","C13H24NO6+","HMDB00552","http://www.hmdb.ca/metabolites/HMDB00552",null,"InChI=1S/C13H23NO6/c1-9(5-11(15)16)6-13(19)20-10(7-12(17)18)8-14(2,3)4/h9-10H,5-8H2,1-4H3,(H-,15,16,17,18)/p+1","HFCPFJNSBPQJDP-UHFFFAOYSA-O",{"$nulls":6},290.159813908,"AC1L2T9F","InChI=1S/C13H23NO6/c1-9(5-11(15)16)6-13(19)20-10(7-12(17)18)8-14(2,3)4/h9-10H,5-8H2,1-4H3,(H-,15,16,17,18)/p+1","HFCPFJNSBPQJDP-UHFFFAOYSA-O","InChI=1S/C13H23NO6/c1-9(5-11(15)16)6-13(19)20-10(7-12(17)18)8-14(2,3)4/h9-10H,5-8H2,1-4H3,(H-,15,16,17,18)/p+1","HFCPFJNSBPQJDP-UHFFFAOYSA-O",0,1,1,128146,"http://pubchem.ncbi.nlm.nih.gov/compound/128146","chebi///hmdb","AC1L2T9F///[4-hydroxy-2-(5-hydroxy-3-methyl-5-oxopentanoyl)oxy-4-oxobutyl]-trimethylazanium///3-carboxy-2-[(4-carboxy-3-methylbutanoyl)oxy]-N,N,N-trimethylpropan-1-aminium",null,40765,"CHEBI:70857","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70857","An O-methylglutarylcarnitine compound having 3-methylglutaryl as the acyl substituent.","C13H24NO6+","HMDB00552","http://www.hmdb.ca/metabolites/HMDB00552",null,"InChI=1S/C13H23NO6/c1-9(5-11(15)16)6-13(19)20-10(7-12(17)18)8-14(2,3)4/h9-10H,5-8H2,1-4H3,(H-,15,16,17,18)/p+1","HFCPFJNSBPQJDP-UHFFFAOYSA-O",{"$nulls":6},290.159813908,"AC1L2T9F","InChI=1S/C13H23NO6/c1-9(5-11(15)16)6-13(19)20-10(7-12(17)18)8-14(2,3)4/h9-10H,5-8H2,1-4H3,(H-,15,16,17,18)/p+1","HFCPFJNSBPQJDP-UHFFFAOYSA-O","InChI=1S/C13H23NO6/c1-9(5-11(15)16)6-13(19)20-10(7-12(17)18)8-14(2,3)4/h9-10H,5-8H2,1-4H3,(H-,15,16,17,18)/p+1","HFCPFJNSBPQJDP-UHFFFAOYSA-O",0,1,1,128146,"http://pubchem.ncbi.nlm.nih.gov/compound/128146","chebi///hmdb","AC1L2T9F///[4-hydroxy-2-(5-hydroxy-3-methyl-5-oxopentanoyl)oxy-4-oxobutyl]-trimethylazanium///3-carboxy-2-[(4-carboxy-3-methylbutanoyl)oxy]-N,N,N-trimethylpropan-1-aminium",null,1102,"ND","GenotypeAN2",-1211176.51288,506168.061804,-2.39283472086,0.0479685497541,"313.1651@6.86",0.170114242686,6.86]
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adipoyl.","C13H24NO6+",{"$nulls":3},"InChI=1S/C13H23NO6/c1-14(2,3)9-10(8-12(17)18)20-13(19)7-5-4-6-11(15)16/h10H,4-9H2,1-3H3,(H-,15,16,17,18)/p+1/t10-/m1/s1","BSVHAXJKBCWVDA-SNVBAGLBSA-O",{"$nulls":6},290.159813908,"adipylcarnitine","InChI=1S/C13H23NO6/c1-14(2,3)9-10(8-12(17)18)20-13(19)7-5-4-6-11(15)16/h10H,4-9H2,1-3H3,(H-,15,16,17,18)/p+1","BSVHAXJKBCWVDA-UHFFFAOYSA-O","InChI=1S/C13H23NO6/c1-14(2,3)9-10(8-12(17)18)20-13(19)7-5-4-6-11(15)16/h10H,4-9H2,1-3H3,(H-,15,16,17,18)/p+1/t10-/m1/s1","BSVHAXJKBCWVDA-SNVBAGLBSA-O",0,1,1,87914623,"http://pubchem.ncbi.nlm.nih.gov/compound/87914623","chebi","adipylcarnitine",null,11922,"CHEBI:86507","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86507","An O-acyl-L-carnitine in which the acyl group specified is adipoyl.","C13H24NO6+",{"$nulls":3},"InChI=1S/C13H23NO6/c1-14(2,3)9-10(8-12(17)18)20-13(19)7-5-4-6-11(15)16/h10H,4-9H2,1-3H3,(H-,15,16,17,18)/p+1/t10-/m1/s1","BSVHAXJKBCWVDA-SNVBAGLBSA-O",{"$nulls":6},290.159813908,"adipylcarnitine","InChI=1S/C13H23NO6/c1-14(2,3)9-10(8-12(17)18)20-13(19)7-5-4-6-11(15)16/h10H,4-9H2,1-3H3,(H-,15,16,17,18)/p+1","BSVHAXJKBCWVDA-UHFFFAOYSA-O","InChI=1S/C13H23NO6/c1-14(2,3)9-10(8-12(17)18)20-13(19)7-5-4-6-11(15)16/h10H,4-9H2,1-3H3,(H-,15,16,17,18)/p+1/t10-/m1/s1","BSVHAXJKBCWVDA-SNVBAGLBSA-O",0,1,1,87914623,"http://pubchem.ncbi.nlm.nih.gov/compound/87914623","chebi","adipylcarnitine",null,1846,"ND","GenotypeAN2",-1365721.33108,497497.56323,-2.74518195068,0.0287027581714,"313.1651@6.82",0.125208178227,6.82]
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16574.91796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FKNXQNWAXFXVNW-BLLLJJGKSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000981762945621,"FKNXQNWAXFXVNW-BLLLJJGKSA-N",29315,{"$nulls":3},"C16H22N2O3","HMDB15453","http://www.hmdb.ca/metabolites/HMDB15453",null,"InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/t12-,16+/m0/s1","FKNXQNWAXFXVNW-BLLLJJGKSA-N",{"$nulls":6},290.163042564,"PROCATEROL","InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)","FKNXQNWAXFXVNW-UHFFFAOYSA-N","InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/t12-,16+/m0/s1","FKNXQNWAXFXVNW-BLLLJJGKSA-N",0,1,0,688561,"http://pubchem.ncbi.nlm.nih.gov/compound/688561","wikidata///hmdb","PROCATEROL///Pro-Air///Meptin (TN)///NCGC00024999-02///DSSTox_CID_25673///DSSTox_RID_81047///DSSTox_GSID_45673///Procaterolo///Procaterolum///Procaterol (INN)///Procaterolo [DCIT]///Meptin///Procaterolum [Latin]///72332-33-3///Procaterol [INN:BAN]///CAS-72332-33-3///Spectrum2_001550///Spectrum3_001770///Procaterolum [INN-Latin]///Procaterol Monohydrochloride///AC1L1J8G///AC1Q6I3X///BSPBio_003239///SPBio_001400///CHEMBL160519///KBio3_002739///EINECS 276-590-0///AR-1J3938///NSC308904///62929-91-3 (mono-hydrochloride)///NSC 308904///AC-13705///LS-142797///D08424///Tocris-1102///L023776///AC1LEMB8///BRD-A22684332-003-02-3///SCHEMBL4633///Pro-air Aerosol 10mcg/aem///5-[1-hydroxy-2-(propan-2-ylamino)butyl]quinoline-2,8-diol///8-Hydroxy-5-(1-hydroxy-2-((1-methylethyl)amino)butyl)-2(1H)-quinolinone///CHEMBL1478530///CID4916///(R*,S*)-(+-)-8-Hydroxy-5-(1-hydroxy-2-((1-methylethyl)amino)butyl)-2(1H)-quinolinone///8-Hydroxy-5-(1-hydroxy-2-((1-methylethyl)amino)butyl)-2(1H)-quinolinone (R*,S*)-(+-)-///HMS2089I17///2(1H)-Quinolinone, 8-hydroxy-5-(1-hydroxy-2-((1-methylethyl)amino)butyl)-, (R*,S*)-(+-)-///Tox21_110941///DAP000944///ZINC19632692///Tox21_110941_1///CS-O-02131///DB01366///NCGC00018291-01///NCGC00018291-03///NCGC00024999-01///NCGC00024999-03///K228///81262-93-3///AB01275430-01///8-hydroxy-5-[1-hydroxy-2- butyl]-1H-quinolin-2-one///UNII-X7I3EMM5K0 component FKNXQNWAXFXVNW-BLLLJJGKSA-N///8-Hydroxy-5-[(1R,2S)-1-hydroxy-2-(isopropylamino)butyl]-2(1H)-quinolinone///8-hydroxy-5-[(1R,2S)-1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one///8-hydroxy-5-[(1R,2S)-1-hydroxy-2-[(propan-2-yl)amino]butyl]-1,2-dihydroquinolin-2-one",null,29315,{"$nulls":3},"C16H22N2O3","HMDB15453","http://www.hmdb.ca/metabolites/HMDB15453",null,"InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/t12-,16+/m0/s1","FKNXQNWAXFXVNW-BLLLJJGKSA-N",{"$nulls":6},290.163042564,"PROCATEROL","InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)","FKNXQNWAXFXVNW-UHFFFAOYSA-N","InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/t12-,16+/m0/s1","FKNXQNWAXFXVNW-BLLLJJGKSA-N",0,1,0,688561,"http://pubchem.ncbi.nlm.nih.gov/compound/688561","wikidata///hmdb","PROCATEROL///Pro-Air///Meptin (TN)///NCGC00024999-02///DSSTox_CID_25673///DSSTox_RID_81047///DSSTox_GSID_45673///Procaterolo///Procaterolum///Procaterol (INN)///Procaterolo [DCIT]///Meptin///Procaterolum [Latin]///72332-33-3///Procaterol [INN:BAN]///CAS-72332-33-3///Spectrum2_001550///Spectrum3_001770///Procaterolum [INN-Latin]///Procaterol Monohydrochloride///AC1L1J8G///AC1Q6I3X///BSPBio_003239///SPBio_001400///CHEMBL160519///KBio3_002739///EINECS 276-590-0///AR-1J3938///NSC308904///62929-91-3 (mono-hydrochloride)///NSC 308904///AC-13705///LS-142797///D08424///Tocris-1102///L023776///AC1LEMB8///BRD-A22684332-003-02-3///SCHEMBL4633///Pro-air Aerosol 10mcg/aem///5-[1-hydroxy-2-(propan-2-ylamino)butyl]quinoline-2,8-diol///8-Hydroxy-5-(1-hydroxy-2-((1-methylethyl)amino)butyl)-2(1H)-quinolinone///CHEMBL1478530///CID4916///(R*,S*)-(+-)-8-Hydroxy-5-(1-hydroxy-2-((1-methylethyl)amino)butyl)-2(1H)-quinolinone///8-Hydroxy-5-(1-hydroxy-2-((1-methylethyl)amino)butyl)-2(1H)-quinolinone (R*,S*)-(+-)-///HMS2089I17///2(1H)-Quinolinone, 8-hydroxy-5-(1-hydroxy-2-((1-methylethyl)amino)butyl)-, (R*,S*)-(+-)-///Tox21_110941///DAP000944///ZINC19632692///Tox21_110941_1///CS-O-02131///DB01366///NCGC00018291-01///NCGC00018291-03///NCGC00024999-01///NCGC00024999-03///K228///81262-93-3///AB01275430-01///8-hydroxy-5-[1-hydroxy-2- butyl]-1H-quinolin-2-one///UNII-X7I3EMM5K0 component FKNXQNWAXFXVNW-BLLLJJGKSA-N///8-Hydroxy-5-[(1R,2S)-1-hydroxy-2-(isopropylamino)butyl]-2(1H)-quinolinone///8-hydroxy-5-[(1R,2S)-1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one///8-hydroxy-5-[(1R,2S)-1-hydroxy-2-[(propan-2-yl)amino]butyl]-1,2-dihydroquinolin-2-one",null,1846,"ND","GenotypeAN2",-1365721.33108,497497.56323,-2.74518195068,0.0287027581714,"313.1651@6.82",0.125208178227,6.82]
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'positive')","[(50.132709503173828, 3908.510986328125), (53.039592742919922, 8529.078125), (55.018890380859375, 69272.0625), (57.04742431640625, 3458.02685546875), (57.070621490478516, 4342.96875), (59.061515808105469, 5894.53466796875), (63.02398681640625, 4376.419921875), (65.039459228515625, 18479.87890625), (65.680221557617188, 4568.05029296875), (69.034339904785156, 4934.36572265625), (70.06622314453125, 6393.2197265625), (72.045341491699219, 95544.6875), (72.938240051269531, 4235.82177734375), (74.799453735351562, 4425.4931640625), (79.055084228515625, 9901.046875), (81.071113586425781, 5250.0087890625), (89.039299011230469, 19852.7890625), (91.0550537109375, 275523.0625), (93.070610046386719, 55278.9140625), (94.065765380859375, 43678.9765625), (95.049842834472656, 9132.6025390625), (98.060585021972656, 10154.6591796875), (103.05490112304688, 50090.0546875), (105.03426361083984, 6347.13818359375), (105.07052612304688, 6053.25048828125), (106.06590270996094, 93720.3046875), (107.04981231689453, 869636.8125), (108.05319213867188, 23908.15234375), (109.06558990478516, 8598.6298828125), (114.05535125732422, 18729.9296875), (115.05467987060547, 4457.47412109375), (116.24716949462891, 4068.89697265625), (117.03414154052734, 70031.59375), (118.065673828125, 72531.2265625), (119.04965209960938, 5619.12353515625), (119.08584594726562, 5307.97802734375), (120.04502868652344, 26535.46484375), (120.08126068115234, 50591.35546875), (121.029296875, 4654.63916015625), (121.06535339355469, 184239.5625), (130.06562805175781, 639625.375), (131.04969787597656, 7051.14892578125), (131.06889343261719, 25566.99609375), (133.06512451171875, 8831.494140625), (135.04450988769531, 10055.9248046875), (135.08102416992188, 15016.5625), (136.07611083984375, 117151.796875), (137.06040954589844, 7246.28857421875), (139.0162353515625, 4330.455078125), (143.29344177246094, 4069.413330078125), (145.02888488769531, 161031.21875), (146.05989074707031, 6435.08837890625), (148.07609558105469, 524823.5), (149.02403259277344, 61590.66796875), (149.06013488769531, 230838.953125), (149.08010864257812, 18726.138671875), (150.02725219726562, 5165.9765625), (159.11712646484375, 5174.970703125), (161.06057739257812, 7620.81591796875), (165.0706787109375, 19507.41796875), (165.103271484375, 16871.4609375), (166.08729553222656, 23710.7578125), (177.05519104003906, 196821.390625), (178.0869140625, 64009.953125), (182.599609375, 3956.02294921875), (193.06544494628906, 6348.2021484375), (210.06845092773438, 16116.7431640625), (220.097412109375, 482216.875), (221.06120300292969, 8450.0859375), (221.10115051269531, 28552.255859375), (225.09176635742188, 7560.2666015625), (237.46781921386719, 4475.9091796875), (238.06233215332031, 5287.63671875), (253.08741760253906, 30739.3515625), (281.08245849609375, 18004.384765625), (285.11468505859375, 4399.318359375), (313.11001586914062, 16574.91796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FKNXQNWAXFXVNW-BLLLJJGKSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000981762945621,"FKNXQNWAXFXVNW-BLLLJJGKSA-N",29315,{"$nulls":3},"C16H22N2O3","HMDB15453","http://www.hmdb.ca/metabolites/HMDB15453",null,"InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/t12-,16+/m0/s1","FKNXQNWAXFXVNW-BLLLJJGKSA-N",{"$nulls":6},290.163042564,"PROCATEROL","InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)","FKNXQNWAXFXVNW-UHFFFAOYSA-N","InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/t12-,16+/m0/s1","FKNXQNWAXFXVNW-BLLLJJGKSA-N",0,1,0,688561,"http://pubchem.ncbi.nlm.nih.gov/compound/688561","wikidata///hmdb","PROCATEROL///Pro-Air///Meptin (TN)///NCGC00024999-02///DSSTox_CID_25673///DSSTox_RID_81047///DSSTox_GSID_45673///Procaterolo///Procaterolum///Procaterol (INN)///Procaterolo [DCIT]///Meptin///Procaterolum [Latin]///72332-33-3///Procaterol [INN:BAN]///CAS-72332-33-3///Spectrum2_001550///Spectrum3_001770///Procaterolum [INN-Latin]///Procaterol Monohydrochloride///AC1L1J8G///AC1Q6I3X///BSPBio_003239///SPBio_001400///CHEMBL160519///KBio3_002739///EINECS 276-590-0///AR-1J3938///NSC308904///62929-91-3 (mono-hydrochloride)///NSC 308904///AC-13705///LS-142797///D08424///Tocris-1102///L023776///AC1LEMB8///BRD-A22684332-003-02-3///SCHEMBL4633///Pro-air Aerosol 10mcg/aem///5-[1-hydroxy-2-(propan-2-ylamino)butyl]quinoline-2,8-diol///8-Hydroxy-5-(1-hydroxy-2-((1-methylethyl)amino)butyl)-2(1H)-quinolinone///CHEMBL1478530///CID4916///(R*,S*)-(+-)-8-Hydroxy-5-(1-hydroxy-2-((1-methylethyl)amino)butyl)-2(1H)-quinolinone///8-Hydroxy-5-(1-hydroxy-2-((1-methylethyl)amino)butyl)-2(1H)-quinolinone (R*,S*)-(+-)-///HMS2089I17///2(1H)-Quinolinone, 8-hydroxy-5-(1-hydroxy-2-((1-methylethyl)amino)butyl)-, (R*,S*)-(+-)-///Tox21_110941///DAP000944///ZINC19632692///Tox21_110941_1///CS-O-02131///DB01366///NCGC00018291-01///NCGC00018291-03///NCGC00024999-01///NCGC00024999-03///K228///81262-93-3///AB01275430-01///8-hydroxy-5-[1-hydroxy-2- butyl]-1H-quinolin-2-one///UNII-X7I3EMM5K0 component FKNXQNWAXFXVNW-BLLLJJGKSA-N///8-Hydroxy-5-[(1R,2S)-1-hydroxy-2-(isopropylamino)butyl]-2(1H)-quinolinone///8-hydroxy-5-[(1R,2S)-1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one///8-hydroxy-5-[(1R,2S)-1-hydroxy-2-[(propan-2-yl)amino]butyl]-1,2-dihydroquinolin-2-one",null,29315,{"$nulls":3},"C16H22N2O3","HMDB15453","http://www.hmdb.ca/metabolites/HMDB15453",null,"InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/t12-,16+/m0/s1","FKNXQNWAXFXVNW-BLLLJJGKSA-N",{"$nulls":6},290.163042564,"PROCATEROL","InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)","FKNXQNWAXFXVNW-UHFFFAOYSA-N","InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/t12-,16+/m0/s1","FKNXQNWAXFXVNW-BLLLJJGKSA-N",0,1,0,688561,"http://pubchem.ncbi.nlm.nih.gov/compound/688561","wikidata///hmdb","PROCATEROL///Pro-Air///Meptin (TN)///NCGC00024999-02///DSSTox_CID_25673///DSSTox_RID_81047///DSSTox_GSID_45673///Procaterolo///Procaterolum///Procaterol (INN)///Procaterolo [DCIT]///Meptin///Procaterolum [Latin]///72332-33-3///Procaterol [INN:BAN]///CAS-72332-33-3///Spectrum2_001550///Spectrum3_001770///Procaterolum [INN-Latin]///Procaterol Monohydrochloride///AC1L1J8G///AC1Q6I3X///BSPBio_003239///SPBio_001400///CHEMBL160519///KBio3_002739///EINECS 276-590-0///AR-1J3938///NSC308904///62929-91-3 (mono-hydrochloride)///NSC 308904///AC-13705///LS-142797///D08424///Tocris-1102///L023776///AC1LEMB8///BRD-A22684332-003-02-3///SCHEMBL4633///Pro-air Aerosol 10mcg/aem///5-[1-hydroxy-2-(propan-2-ylamino)butyl]quinoline-2,8-diol///8-Hydroxy-5-(1-hydroxy-2-((1-methylethyl)amino)butyl)-2(1H)-quinolinone///CHEMBL1478530///CID4916///(R*,S*)-(+-)-8-Hydroxy-5-(1-hydroxy-2-((1-methylethyl)amino)butyl)-2(1H)-quinolinone///8-Hydroxy-5-(1-hydroxy-2-((1-methylethyl)amino)butyl)-2(1H)-quinolinone (R*,S*)-(+-)-///HMS2089I17///2(1H)-Quinolinone, 8-hydroxy-5-(1-hydroxy-2-((1-methylethyl)amino)butyl)-, (R*,S*)-(+-)-///Tox21_110941///DAP000944///ZINC19632692///Tox21_110941_1///CS-O-02131///DB01366///NCGC00018291-01///NCGC00018291-03///NCGC00024999-01///NCGC00024999-03///K228///81262-93-3///AB01275430-01///8-hydroxy-5-[1-hydroxy-2- butyl]-1H-quinolin-2-one///UNII-X7I3EMM5K0 component FKNXQNWAXFXVNW-BLLLJJGKSA-N///8-Hydroxy-5-[(1R,2S)-1-hydroxy-2-(isopropylamino)butyl]-2(1H)-quinolinone///8-hydroxy-5-[(1R,2S)-1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one///8-hydroxy-5-[(1R,2S)-1-hydroxy-2-[(propan-2-yl)amino]butyl]-1,2-dihydroquinolin-2-one",null,1102,"ND","GenotypeAN2",-1211176.51288,506168.061804,-2.39283472086,0.0479685497541,"313.1651@6.86",0.170114242686,6.86]
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It is a metabolite of the nematode Caenorhabditis elegans.","C14H26O6",{"$nulls":3},"InChI=1S/C14H26O6/c1-9(6-4-3-5-7-13(17)18)19-14-12(16)8-11(15)10(2)20-14/h9-12,14-16H,3-8H2,1-2H3,(H,17,18)/t9-,10+,11-,12-,14-/m1/s1","HRHMWTOQBKRTTG-CYRBOEJBSA-N",{"$nulls":6},290.172938552,"CHEBI:78905","InChI=1S/C14H26O6/c1-9(6-4-3-5-7-13(17)18)19-14-12(16)8-11(15)10(2)20-14/h9-12,14-16H,3-8H2,1-2H3,(H,17,18)","HRHMWTOQBKRTTG-UHFFFAOYSA-N","InChI=1S/C14H26O6/c1-9(6-4-3-5-7-13(17)18)19-14-12(16)8-11(15)10(2)20-14/h9-12,14-16H,3-8H2,1-2H3,(H,17,18)/t9-,10+,11-,12-,14-/m1/s1","HRHMWTOQBKRTTG-CYRBOEJBSA-N",0,1,0,86289672,"http://pubchem.ncbi.nlm.nih.gov/compound/86289672","chebi","CHEBI:78905///(7R)-7-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]octanoic acid///7R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-octanoic acid",null,43968,"CHEBI:78905","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78905","An (omega1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (7R)-7-hydroxyoctanoic acid with ascarylopyranose (the alpha anomer). 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It is a metabolite of the nematode Caenorhabditis elegans.","C14H26O6",{"$nulls":3},"InChI=1S/C14H26O6/c1-9(6-4-3-5-7-13(17)18)19-14-12(16)8-11(15)10(2)20-14/h9-12,14-16H,3-8H2,1-2H3,(H,17,18)/t9-,10+,11-,12-,14-/m1/s1","HRHMWTOQBKRTTG-CYRBOEJBSA-N",{"$nulls":6},290.172938552,"CHEBI:78905","InChI=1S/C14H26O6/c1-9(6-4-3-5-7-13(17)18)19-14-12(16)8-11(15)10(2)20-14/h9-12,14-16H,3-8H2,1-2H3,(H,17,18)","HRHMWTOQBKRTTG-UHFFFAOYSA-N","InChI=1S/C14H26O6/c1-9(6-4-3-5-7-13(17)18)19-14-12(16)8-11(15)10(2)20-14/h9-12,14-16H,3-8H2,1-2H3,(H,17,18)/t9-,10+,11-,12-,14-/m1/s1","HRHMWTOQBKRTTG-CYRBOEJBSA-N",0,1,0,86289672,"http://pubchem.ncbi.nlm.nih.gov/compound/86289672","chebi","CHEBI:78905///(7R)-7-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]octanoic acid///7R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-octanoic acid",null,43968,"CHEBI:78905","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78905","An (omega1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (7R)-7-hydroxyoctanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans.","C14H26O6",{"$nulls":3},"InChI=1S/C14H26O6/c1-9(6-4-3-5-7-13(17)18)19-14-12(16)8-11(15)10(2)20-14/h9-12,14-16H,3-8H2,1-2H3,(H,17,18)/t9-,10+,11-,12-,14-/m1/s1","HRHMWTOQBKRTTG-CYRBOEJBSA-N",{"$nulls":6},290.172938552,"CHEBI:78905","InChI=1S/C14H26O6/c1-9(6-4-3-5-7-13(17)18)19-14-12(16)8-11(15)10(2)20-14/h9-12,14-16H,3-8H2,1-2H3,(H,17,18)","HRHMWTOQBKRTTG-UHFFFAOYSA-N","InChI=1S/C14H26O6/c1-9(6-4-3-5-7-13(17)18)19-14-12(16)8-11(15)10(2)20-14/h9-12,14-16H,3-8H2,1-2H3,(H,17,18)/t9-,10+,11-,12-,14-/m1/s1","HRHMWTOQBKRTTG-CYRBOEJBSA-N",0,1,0,86289672,"http://pubchem.ncbi.nlm.nih.gov/compound/86289672","chebi","CHEBI:78905///(7R)-7-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]octanoic acid///7R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-octanoic acid",null,1102,"ND","GenotypeAN2",-1211176.51288,506168.061804,-2.39283472086,0.0479685497541,"313.1651@6.86",0.170114242686,6.86]
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It is a metabolite of the nematode Caenorhabditis elegans.","C14H26O6",{"$nulls":3},"InChI=1S/C14H26O6/c1-10-11(15)9-12(16)14(20-10)19-8-6-4-2-3-5-7-13(17)18/h10-12,14-16H,2-9H2,1H3,(H,17,18)/t10-,11+,12+,14+/m0/s1","DJYKCDSAKUJQRP-FMCLSXCISA-N",{"$nulls":6},290.172938552,"CHEBI:79136","InChI=1S/C14H26O6/c1-10-11(15)9-12(16)14(20-10)19-8-6-4-2-3-5-7-13(17)18/h10-12,14-16H,2-9H2,1H3,(H,17,18)","DJYKCDSAKUJQRP-UHFFFAOYSA-N","InChI=1S/C14H26O6/c1-10-11(15)9-12(16)14(20-10)19-8-6-4-2-3-5-7-13(17)18/h10-12,14-16H,2-9H2,1H3,(H,17,18)/t10-,11+,12+,14+/m0/s1","DJYKCDSAKUJQRP-FMCLSXCISA-N",0,1,0,86289774,"http://pubchem.ncbi.nlm.nih.gov/compound/86289774","chebi","CHEBI:79136///8-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]octanoic acid///8-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-octanoic acid",null,22620,"CHEBI:79136","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79136","An omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 8-hydroxyoctanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans.","C14H26O6",{"$nulls":3},"InChI=1S/C14H26O6/c1-10-11(15)9-12(16)14(20-10)19-8-6-4-2-3-5-7-13(17)18/h10-12,14-16H,2-9H2,1H3,(H,17,18)/t10-,11+,12+,14+/m0/s1","DJYKCDSAKUJQRP-FMCLSXCISA-N",{"$nulls":6},290.172938552,"CHEBI:79136","InChI=1S/C14H26O6/c1-10-11(15)9-12(16)14(20-10)19-8-6-4-2-3-5-7-13(17)18/h10-12,14-16H,2-9H2,1H3,(H,17,18)","DJYKCDSAKUJQRP-UHFFFAOYSA-N","InChI=1S/C14H26O6/c1-10-11(15)9-12(16)14(20-10)19-8-6-4-2-3-5-7-13(17)18/h10-12,14-16H,2-9H2,1H3,(H,17,18)/t10-,11+,12+,14+/m0/s1","DJYKCDSAKUJQRP-FMCLSXCISA-N",0,1,0,86289774,"http://pubchem.ncbi.nlm.nih.gov/compound/86289774","chebi","CHEBI:79136///8-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]octanoic acid///8-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-octanoic acid",null,1846,"ND","GenotypeAN2",-1365721.33108,497497.56323,-2.74518195068,0.0287027581714,"313.1651@6.82",0.125208178227,6.82]
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It is a metabolite of the nematode Caenorhabditis elegans.","C14H26O6",{"$nulls":3},"InChI=1S/C14H26O6/c1-10-11(15)9-12(16)14(20-10)19-8-6-4-2-3-5-7-13(17)18/h10-12,14-16H,2-9H2,1H3,(H,17,18)/t10-,11+,12+,14+/m0/s1","DJYKCDSAKUJQRP-FMCLSXCISA-N",{"$nulls":6},290.172938552,"CHEBI:79136","InChI=1S/C14H26O6/c1-10-11(15)9-12(16)14(20-10)19-8-6-4-2-3-5-7-13(17)18/h10-12,14-16H,2-9H2,1H3,(H,17,18)","DJYKCDSAKUJQRP-UHFFFAOYSA-N","InChI=1S/C14H26O6/c1-10-11(15)9-12(16)14(20-10)19-8-6-4-2-3-5-7-13(17)18/h10-12,14-16H,2-9H2,1H3,(H,17,18)/t10-,11+,12+,14+/m0/s1","DJYKCDSAKUJQRP-FMCLSXCISA-N",0,1,0,86289774,"http://pubchem.ncbi.nlm.nih.gov/compound/86289774","chebi","CHEBI:79136///8-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]octanoic acid///8-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-octanoic acid",null,22620,"CHEBI:79136","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79136","An omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 8-hydroxyoctanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans.","C14H26O6",{"$nulls":3},"InChI=1S/C14H26O6/c1-10-11(15)9-12(16)14(20-10)19-8-6-4-2-3-5-7-13(17)18/h10-12,14-16H,2-9H2,1H3,(H,17,18)/t10-,11+,12+,14+/m0/s1","DJYKCDSAKUJQRP-FMCLSXCISA-N",{"$nulls":6},290.172938552,"CHEBI:79136","InChI=1S/C14H26O6/c1-10-11(15)9-12(16)14(20-10)19-8-6-4-2-3-5-7-13(17)18/h10-12,14-16H,2-9H2,1H3,(H,17,18)","DJYKCDSAKUJQRP-UHFFFAOYSA-N","InChI=1S/C14H26O6/c1-10-11(15)9-12(16)14(20-10)19-8-6-4-2-3-5-7-13(17)18/h10-12,14-16H,2-9H2,1H3,(H,17,18)/t10-,11+,12+,14+/m0/s1","DJYKCDSAKUJQRP-FMCLSXCISA-N",0,1,0,86289774,"http://pubchem.ncbi.nlm.nih.gov/compound/86289774","chebi","CHEBI:79136///8-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]octanoic acid///8-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-octanoic acid",null,1102,"ND","GenotypeAN2",-1211176.51288,506168.061804,-2.39283472086,0.0479685497541,"313.1651@6.86",0.170114242686,6.86]
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16574.91796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MPSRBJBPHXIOFN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0159368809084,"MPSRBJBPHXIOFN-UHFFFAOYSA-N",76133,{"$nulls":3},"C14H26O6","HMDB32959","http://www.hmdb.ca/metabolites/HMDB32959",null,"InChI=1S/C14H26O6/c1-3-5-6-7-9(4-2)19-14-13(18)12(17)11(16)10(8-15)20-14/h4,9-18H,2-3,5-8H2,1H3","MPSRBJBPHXIOFN-UHFFFAOYSA-N",{"$nulls":6},290.172938552,"1-Octen-3-yl glucoside","InChI=1S/C14H26O6/c1-3-5-6-7-9(4-2)19-14-13(18)12(17)11(16)10(8-15)20-14/h4,9-18H,2-3,5-8H2,1H3","MPSRBJBPHXIOFN-UHFFFAOYSA-N","InChI=1S/C14H26O6/c1-3-5-6-7-9(4-2)19-14-13(18)12(17)11(16)10(8-15)20-14/h4,9-18H,2-3,5-8H2,1H3","MPSRBJBPHXIOFN-UHFFFAOYSA-N",0,1,0,null,null,"hmdb","1,1,1-Triethoxy-Ethane///1,1,1-Triethoxyethane///ETHANE,1,1,1-TRIETHOXY ORTHOACETIC ACID,TRIETHYL ESTER///Ethyl orthoacetate///Orthoacetic acid, triethyl ester///Orthoacetic acid, triethyl ester (8CI)///Triethyl orthoacetate",null,76133,{"$nulls":3},"C14H26O6","HMDB32959","http://www.hmdb.ca/metabolites/HMDB32959",null,"InChI=1S/C14H26O6/c1-3-5-6-7-9(4-2)19-14-13(18)12(17)11(16)10(8-15)20-14/h4,9-18H,2-3,5-8H2,1H3","MPSRBJBPHXIOFN-UHFFFAOYSA-N",{"$nulls":6},290.172938552,"1-Octen-3-yl glucoside","InChI=1S/C14H26O6/c1-3-5-6-7-9(4-2)19-14-13(18)12(17)11(16)10(8-15)20-14/h4,9-18H,2-3,5-8H2,1H3","MPSRBJBPHXIOFN-UHFFFAOYSA-N","InChI=1S/C14H26O6/c1-3-5-6-7-9(4-2)19-14-13(18)12(17)11(16)10(8-15)20-14/h4,9-18H,2-3,5-8H2,1H3","MPSRBJBPHXIOFN-UHFFFAOYSA-N",0,1,0,null,null,"hmdb","1,1,1-Triethoxy-Ethane///1,1,1-Triethoxyethane///ETHANE,1,1,1-TRIETHOXY ORTHOACETIC ACID,TRIETHYL ESTER///Ethyl orthoacetate///Orthoacetic acid, triethyl ester///Orthoacetic acid, triethyl ester (8CI)///Triethyl orthoacetate",null,1846,"ND","GenotypeAN2",-1365721.33108,497497.56323,-2.74518195068,0.0287027581714,"313.1651@6.82",0.125208178227,6.82]
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4-(butylamino)-1-ethyl-1H-pyrazolo(3,4-b)-pyridine-5-carboxylate///Ethyl 4-(butylamino)-1-ethyl-1H-pyrazolo[3,4-b]-pyridine-5-carboxylate///AC1L1WUF///SCHEMBL123839///8K93Z46WPY///IQNQAOGGWGCROX-UHFFFAOYSA-N///BDBM50098221///DNC004226///NSC166873///PDSP1_000995///PDSP2_000979///ZINC21290032///AKOS015909564///NSC 166873///NSC-166873///HE058655///HE337321///D03413///L001167///I14-31867///1H-Pyrazolo[3, 4-(butylamino)-1-ethyl-, ethyl ester///ethyl 4-(butylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylate///1-Ethyl-4-(butylamino)-1H-pyrazolo(3,4-b)pyridine-5-carboxylic acid ethyl///ethyl 4-(butylamino)-1-ethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate///1H-Pyrazolo(3,4-b)pyridine-5-carboxylic acid, 4-(butylamino)-1-ethyl-, ethyl ester///4-Butylamino-1-ethyl-lH-pyrazolo-(3,4-b)pyridine-5-carboxylic acid ethyl 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